Index	SMILES	Probability	Label
Compound_1	CCCCCCCCCCCCCCNC(=O)C[N+](CCNC(=O)COc1ccccc1)(C)C	0.01	0.0
Compound_2	CCCCCCCCCCCCCCOC(=O)C[N+](CCCN=Cc1ccccc1O)(C)C	0.02	0.0
Compound_3	CCCCCCCCCCCCCCOC(=O)C[N+]1(C)CCCC1	0.48	0.0
Compound_4	CCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.11	0.0
Compound_5	CCCCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.31	0.0
Compound_6	CCCCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.03	0.0
Compound_7	CCCCCCCCCCCCCCOCC[N+](C)(C)C	0.29	0.0
Compound_8	CCCCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.13	0.0
Compound_9	CCCCCCCCCCCCCC[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_10	CCCCCCCCCCCCCC[N+](CCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.03	0.0
Compound_11	CCCCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.22	0.0
Compound_12	CCCCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.22	0.0
Compound_13	CCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCCCC1)(C)C	0.21	0.0
Compound_14	CCCCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCOCC1)(C)C	0.43	0.0
Compound_15	CCCCCCCCCCCCCC[N+](CCCNC(=O)C(C(C(C(CO)O)O)O)O)(CCO)C	0.01	0.0
Compound_16	CCCCCCCCCCCCCC[N+](CCO)C	0.28	0.0
Compound_17	CCCCCCCCCCCCCC[N+](CC(O)C)(CC(O)C)CC(O)C	0.42	0.0
Compound_18	CCCCCCCCCCCCCC[N+](CC)(CC)CC	0.94	1.0
Compound_19	CCCCCCCCCCCCCC[N+](CCO)(CC)CC	0.72	1.0
Compound_20	CCCCCCCCCCCCCC[N+](CCC)(CCC)CCC	0.96	1.0
Compound_21	CCCCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC	0.96	1.0
Compound_22	CCCCCCCCCCCCCC[N+](CC(O)C)(CC(O)C)CCO	0.35	0.0
Compound_23	CCCCCCCCCCCCCC[N+](CC(O)C)(CCO)CCO	0.58	1.0
Compound_24	CCCCCCCCCCCCCC[N+](CCO)(CCO)CCO	0.75	1.0
Compound_25	CCCCCCCCCCCCCC[N+](CCO)CCO	0.3	0.0
Compound_26	CCCCCCCCCCCCCC[N+]CCO	0.6	1.0
Compound_27	CCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.96	1.0
Compound_28	CCCCCCCCCCCCCC[n+]1ccn(c1)CCOC(=O)NCCCC	0.09	0.0
Compound_29	CCCCCCCCCCCCCCc1cc[nH+]cc1	0.46	0.0
Compound_30	CCCCCCCCCCCCC[n+]1ccccc1	0.61	1.0
Compound_31	CCCCCCCCCCCCCc1cc[nH+]cc1	0.46	0.0
Compound_32	CCCCCCCCCCCCN=Cc1ccc(cc1)[N+](CC)(CC)C	0.29	0.0
Compound_33	CCCCCCCCCCCCNC(=O)CC[N+](CCC(=O)NCCCCCCCCCCCC)(C)C	0.03	0.0
Compound_34	CCCCCCCCCCCCNC(=O)C[N+](CCNC(=O)COc1ccccc1)(C)C	0.01	0.0
Compound_35	CCCCCCCCCCCCOC(=O)CC[N+](CCC(=O)OCCCCCCCCCCCC)(C)C	0.16	0.0
Compound_36	CCCCCCCCCCCCOC(=O)C[N+](CCOCCO)(C)C	0.19	0.0
Compound_37	CCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccc(cc2)OC)sc2c1cccc2	0.11	0.0
Compound_38	CCCCCCCCCCCCOC(=O)C[n+]1c(N=Cc2ccccc2)sc2c1cccc2	0.31	0.0
Compound_39	CCCCCCCCCCCCOC(=O)C[n+]1cccc(c1)N=Cc1ccc(c(c1)OC)O	0.07	0.0
Compound_40	CCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCCCC1	0.19	0.0
Compound_41	CCCCCCCCCCCCOC(=O)C[n+]1cccc2c1c(O)c(cc2)CN1CCOCC1	0.06	0.0
Compound_42	CCCCCCCCCCCCOC(=O)C[n+]1oc(cc1N=Cc1ccccc1)C	0.03	0.0
Compound_43	CCCCCCCCCCCCOC(=O)[N+](CC)(CC)CC	0.89	1.0
Compound_44	CCCCCCCCCCCCOCC[N+](C)(C)C	0.29	0.0
Compound_45	CCCCCCCCCCCCOCC[N+]1CCCCC1	0.31	0.0
Compound_46	CCCCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.13	0.0
Compound_47	CCCCCCCCCCCC[N+](C(C(c1ccccc1)O)C)(C)C	0.03	0.0
Compound_48	CCCCCCCCCCCC[N+](CC(=O)Nc1ccccc1)(C)C	0.07	0.0
Compound_49	CCCCCCCCCCCC[N+](CC(=O)Nc1nccs1)(C)C	0.12	0.0
Compound_50	CCCCCCCCCCCC[N+](CC(=O)Nc1ncncc1[N])(C)C	0.02	0.0
Compound_51	CCCCCCCCCCCC[N+](CCC/N=C/c1ccc(c(c1)OC)OC)(C)C	0.04	0.0
Compound_52	CCCCCCCCCCCC[N+](CCCC)(C)C	0.85	1.0
Compound_53	CCCCCCCCCCCC[N+](CCCCCC)(C)C	0.85	1.0
Compound_54	CCCCCCCCCCCC[N+](CCCN=Cc1ccccc1)(C)C	0.23	0.0
Compound_55	CCCCCCCCCCCC[N+](CCN=Cc1ccc(c(c1)OC)OC)(C)C	0.05	0.0
Compound_56	CCCCCCCCCCCC[N+](CCO)(C)C	0.43	0.0
Compound_57	CCCCCCCCCCCC[N+](CCOC(=O)C)(C)C	0.33	0.0
Compound_58	CCCCCCCCCCCC[N+](CCOC)(C)C	0.44	0.0
Compound_59	CCCCCCCCCCCC[N+](Cc1cccc(c1)OC)(C)C	0.22	0.0
Compound_60	CCCCCCCCCCCC[N+](Cc1ccccc1CO)(C)C	0.22	0.0
Compound_61	CCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCCCC1)(C)C	0.21	0.0
Compound_62	CCCCCCCCCCCC[N+](NC(=O)CCC(=O)N1CCOCC1)(C)C	0.43	0.0
Compound_63	CCCCCCCCCCCC[N+](c1ccc(cc1)C=Nc1c(C)n(n(c1=O)c1ccccc1)C)(C)C	0.02	0.0
Compound_64	CCCCCCCCCCCC[N+](CCCNC(=O)C(C(C(C(CO)O)O)O)O)(CCO)C	0.01	0.0
Compound_65	CCCCCCCCCCCC[N+](CC(O)C)C	0.07	0.0
Compound_66	CCCCCCCCCCCC[N+](CC)(CC)CC	0.94	1.0
Compound_67	CCCCCCCCCCCC[N+](CC(O)C)CC	0.06	0.0
Compound_68	CCCCCCCCCCCC[N+](CCC)(CCC)CCC	0.96	1.0
Compound_69	CCCCCCCCCCCC[N+](CC(O)C)CCC	0.06	0.0
Compound_70	CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC	0.96	1.0
Compound_71	CCCCCCCCCCCC[N+](CCO)(CCO)CCO	0.75	1.0
Compound_72	CCCCCCCCCCCC[N+]	0.76	1.0
Compound_73	CCCCCCCCCCCC[N+]1(C)CCCC1=NCCO	0.13	0.0
Compound_74	CCCCCCCCCCCC[N+]1(C)CCCC1=NCCc1ccccc1	0.04	0.0
Compound_75	CCCCCCCCCCCC[N+]1(C)CCCC1=Nc1ccc(cc1)O	0.03	0.0
Compound_76	CCCCCCCCCCCC[N+]1CCCCC1	0.16	0.0
Compound_77	CCCCCCCCCCCC[N+]C	0.68	1.0
Compound_78	CCCCCCCCCCCC[N+]CC(O)C	0.4	0.0
Compound_79	CCCCCCCCCCCC[NH+](CCO)CCO	0.52	1.0
Compound_80	CCCCCCCCCCCC[NH2+]CCO	0.57	1.0
Compound_81	CCCCCCCCCCCC[n+]1ccc(c2c1cccc2)C	0.51	1.0
Compound_82	CCCCCCCCCCCC[n+]1ccc(cc1)C	0.74	1.0
Compound_83	CCCCCCCCCCCC[n+]1cccc(c1)CO	0.41	0.0
Compound_84	CCCCCCCCCCCCc1cc[n+](cc1)C	0.3	0.0
Compound_85	CCCCCCCCCCCCc1cc[n+](cc1)C1OC(CO)C(C(C1O)O)O	0.08	0.0
Compound_86	CCCCCCCCCCCCc1cc[nH+]cc1	0.39	0.0
Compound_87	CCCCCCCCCCC[n+]1ccccc1	0.61	1.0
Compound_88	CCCCCCCCCCCc1cc[nH+]cc1	0.39	0.0
Compound_89	CCCCCCCCCCNC(=O)CC[N+](CCC(=O)NCCCCCCCCCC)(C)C	0.03	0.0
Compound_90	CCCCCCCCCCOC(=O)CC[N+](CCC(=O)OCCCCCCCCCC)(C)C	0.16	0.0
Compound_91	CCCCCCCCCCOC(=O)C[N+](CCCN=Cc1ccccc1O)(C)C	0.02	0.0
Compound_92	CCCCCCCCCCOC(=O)C[N+](CCOCCO)(C)C	0.19	0.0
Compound_93	CCCCCCCCCCOCC[N+](C)(C)C	0.32	0.0
Compound_94	CCCCCCCCCCOCCOCC[N+]1CCCCC1	0.18	0.0
Compound_95	CCCCCCCCCCOCC[N+]1CCCCC1	0.31	0.0
Compound_96	CCCCCCCCCCOc1ccc(cc1)C[n+]1ccn(c1)C	0.13	0.0
Compound_97	CCCCCCCCCC[N+](CCC/N=C/c1ccc(c(c1)OC)OC)(C)C	0.04	0.0
Compound_98	CCCCCCCCCC[N+](CCCN=Cc1ccccc1)(C)C	0.23	0.0
Compound_99	CCCCCCCCCC[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_100	CCCCCCCCCC[N+](CCN(CCC(=O)OC)CCC(=O)OC)(C)C	0.03	0.0