Index	SMILES	Probability	Label
Compound_1	CCCCCCCCCCCCCCCCCC(=O)[O-]	0.68	1.0
Compound_2	OCCCCCCO	0.96	1.0
Compound_3	OCC(CO)O	0.11	0.0
Compound_4	CCCCCCCCCCCC(=O)O	0.18	0.0
Compound_5	O=[Ce]=O	0.84	1.0
Compound_6	[O-2]	0.94	1.0
Compound_7	CC(CCCCCCC(=O)[O-])C	0.63	1.0
Compound_8	O=[Si]1O[Al](O[Ca]O[Al]2O[Si](=O)O[Si](=O)O2)O[Si](=O)O1	0.91	1.0
Compound_9	Clc1cccc(c1)N1N=C([C-](C1=O)N=Nc1cc(ccc1[O-])S(=O)(=O)C)C	0.33	0.0
Compound_10	O[Cr](O)O	0.76	1.0
Compound_11	[NH3-3]	0.96	1.0
Compound_12	[O-]C(=O)C=CC(=O)[O-]	0.03	0.0
Compound_13	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_14	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_15	[SiH4]	0.99	1.0
Compound_16	CCCCC(C(=O)O)CC	0.96	1.0
Compound_17	CCCCCC[C@H](CC=CCCCCCCCC(=O)[O-])O	0.1	0.0
Compound_18	CCCCCCCCCC(=O)[O-]	0.68	1.0
Compound_19	CC(=O)[C-](C(=O)Nc1ccccc1)N=Nc1cc(ccc1[O-])N(=O)=O	0.89	1.0
Compound_20	[O-]c1ccc(cc1N=Nc1c([O-])ccc2c1cccc2)S(=O)(=O)N	0.17	0.0
Compound_21	[O-]N(=O)=O	0.92	1.0
Compound_22	[O-]c1ccccc1N=Cc1c([O-])ccc2c1cccc2	0.7	1.0
Compound_23	OS(=O)(=O)c1ccc2c(c1)C1=NC3=NC(=Nc4[n-]c([N-]C5=NC(=NC2=N1)c1cc(ccc51)S(#N)(O)O)c1c4ccc(c1)S(#[NH+])(O)O)c1c3ccc(c1)S(=O)(=N)O	0.63	1.0
Compound_24	OS(=O)(=O)NC1CCCCC1	0.04	0.0
Compound_25	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(COCC(OC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC)O)O)O)O)O)O)O)O	0.4	0.0
Compound_26	OC(=O)CCCCCCCCC(=O)O	0.87	1.0
Compound_27	[O-2]	0.94	1.0
Compound_28	CCCCCOC(=O)/C=C/C(=O)OCCCCC	0.78	1.0
Compound_29	O=[Ce]O[Ce]=O	0.75	1.0
Compound_30	Cl[Mn]Cl	0.99	1.0
Compound_31	C=CC(=O)OCCCCCCCCCOC(=O)C=C	0.97	1.0
Compound_32	CCCCCCCCC=CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.83	1.0
Compound_33	CC[N+](CCOC(=O)C=C)(C)C	0.28	0.0
Compound_34	CCCCCCCCCCCCCCCCN(C(=O)Cl)CCCCCCCCCCCCCCCC	0.92	1.0
Compound_35	[O-]P(=O)(O)O	0.19	0.0
Compound_36	C1CC=CCCC=C1	0.96	1.0
Compound_37	[Li]O[Li]	0.92	1.0
Compound_38	[O-]P(=O)(O)O	0.19	0.0
Compound_39	ClC(C=Cc1cnc2c(n1)cccc2)(Cl)Cl	0.94	1.0
Compound_40	CCCCCCCCCCCCCCCCCC(=O)NCCC[N+](CCCS(=O)(=O)[O-])(C)C	0.19	0.0
Compound_41	CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COCC(COC(=O)CCCCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.66	1.0
Compound_42	[O-]P(=O)(OP(=O)([O-])[O-])[O-]	0.88	1.0
Compound_43	[O-2]	0.94	1.0
Compound_44	[O-][Ti](=O)[O-]	0.95	1.0
Compound_45	CC(COC(=O)C(=C)C)OCC(OC(=O)C(=C)C)C	0.66	1.0
Compound_46	OCCNc1nc(Nc2ccc(c(c2)C)N=Nc2cc3c(c(c2)S(=O)(=O)O)cccc3S(=O)(=O)O)nc(n1)Nc1ccc(c(c1)C)N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O	0.65	1.0
Compound_47	O=C(C=CC(=O)[O-])OCCS(=O)(=O)[O-]	0.58	1.0
Compound_48	[O-]P(=O)(O)[O-]	0.33	0.0
Compound_49	OS(=O)(=O)C1=CC2=C3[N-]C(=NC4=NC(c5c4cccc5)N=c4[n-]c(=NC5=NC(=N3)c3ccc(cc53)S(=O)(=O)O)c3c4cccc3)C2C=C1	0.54	1.0
Compound_50	[O-]C(=O)C(NC)C	0.01	0.0
Compound_51	CCCCCCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCCCCCC	0.41	0.0
Compound_52	CCCCCCCCCCCCc1ccccc1	0.95	1.0
Compound_53	CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]	0.68	1.0
Compound_54	CCCCCCCCCCCCc1ccccc1S(=O)(=O)O	0.41	0.0
Compound_55	CCCCCCCCCCCCc1ccccc1S(=O)(=O)O	0.41	0.0
Compound_56	[O-2]	0.94	1.0
Compound_57	OCC(CO)O	0.11	0.0
Compound_58	[O-2]	0.94	1.0
Compound_59	C=CC(=O)OCCOCCOc1ccccc1	0.99	1.0
Compound_60	CCCCOC(=O)C=C	0.99	1.0
Compound_61	CC[O]=[Ti+2]12(=[O]C(C)C)([O]=C(C)[CH-]C(=[O]1)C)[O]=C(C)[CH-]C(=[O]2)C	0.9	1.0
Compound_62	CCOC(=O)CC[Si](OCC)(OCC)OCC	0.98	1.0
Compound_63	NCCN	0.11	0.0
Compound_64	CCOC(=O)C=CC(=O)O	0.92	1.0
Compound_65	CCCCCCCCCCCCc1ccccc1S(=O)(=O)O	0.41	0.0
Compound_66	O=C(c1ccccc1)/C=C(/C(F)(F)F)\O	0.77	1.0
Compound_67	[O-2]	0.94	1.0
Compound_68	O=[Eu]	0.96	1.0
Compound_69	O=P(c1ccccc1)(c1ccccc1)c1ccccc1	0.99	1.0
Compound_70	O=C(C(F)(F)F)[CH-]C(=O)c1cccs1	0.86	1.0
Compound_71	[NH4+]	0.89	1.0
Compound_72	OCC(CO)O	0.11	0.0
Compound_73	CCCCCCCCCCCCCCCCCC(=C)CCC(CC)C	0.93	1.0
Compound_74	[O-]C(=O)CN	0.02	0.0
Compound_75	[O-]C(=O)CN	0.02	0.0
Compound_76	[O-]C(=O)CN(C(=O)[O-])CCCN(C(=O)[O-])C(=O)[O-]	0.03	0.0
Compound_77	C/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C	0.11	0.0
Compound_78	O=[Hf]=O	0.84	1.0
Compound_79	CCCCCCC(=O)[O-]	0.67	1.0
Compound_80	CCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_81	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC	0.09	0.0
Compound_82	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC	0.09	0.0
Compound_83	OCC(COC(=O)CCCCC(=O)O)(CO)CO	0.09	0.0
Compound_84	CCCCC(C(=O)[O-])CC	0.73	1.0
Compound_85	CC(CC(C)(C)C)CC(=O)OCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C	0.63	1.0
Compound_86	CCCC(CC(C(=NCCCCCC(=O)O)O)C)C	0.15	0.0
Compound_87	O=[Al]O[Si](=O)O[Si](=O)O[Si](=O)[O-]	0.89	1.0
Compound_88	O=[Si]=O	0.83	1.0
Compound_89	[O-]P(=O)(O)[O-]	0.33	0.0
Compound_90	CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl	1.0	1.0
Compound_91	OCCCCCC(=O)OCCCCCC(=O)OCCOC(=O)C=C	0.74	1.0
Compound_92	OP(=O)(P(=O)(O)O)O	0.1	0.0
Compound_93	CCCCCCCCCCCCc1ccc(cc1)[I+]c1ccc(cc1)CCCCCCCCCCCC	0.97	1.0
Compound_94	O=C(C(=O)c1ccccc1)OCCOCCOC(=O)C(=O)c1ccccc1	0.96	1.0
Compound_95	[O-]C(=O)[O-]	0.08	0.0
Compound_96	CC(CCCCCCC(=O)[O-])C	0.63	1.0
Compound_97	S=[Fe]	0.94	1.0
Compound_98	[O-]C(=O)[O-]	0.08	0.0
Compound_99	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_100	COC(=O)C12C[N]34Cc5n([Fe]674([N](C1c1ccccn61)(C)C(C(C2(O)O)(C3)C(=O)OC)c1n7cccc1)[Cl-])cccc5	0.02	0.0
Compound_101	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.03	0.0
Compound_102	[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	0.01	0.0
Compound_103	CC(=C)C(=O)OCCNC(C)(C)C	0.1	0.0
Compound_104	CC(CCCCCC(=O)[O-])C	0.63	1.0
Compound_105	CC(CCCCCC(=O)[O-])C	0.63	1.0
Compound_106	CC(CCCCCCCCCCCCCCC(=O)Cl)C	0.99	1.0
Compound_107	[O-][Si](=O)[O-]	0.95	1.0
Compound_108	[OH-]	0.9	1.0
Compound_109	CCCCCCCC(=O)[O-]	0.68	1.0
Compound_110	[O-]P(=O)(O)[O-]	0.33	0.0
Compound_111	[O-][Si]1([O-])O[Si]2(O1)O[Si](O2)([O-])[O-]	0.69	1.0
Compound_112	[O-]c1cccc2c1nccc2	0.95	1.0
Compound_113	OC(=O)C=CC(=O)O	0.15	0.0
Compound_114	OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_115	CCCCCC[C@H](CC=CCCCCCCCC(=O)[O-])O	0.1	0.0
Compound_116	[OH-]	0.9	1.0
Compound_117	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_118	[O-]P(=O)([O-])[O-]	0.93	1.0
Compound_119	[O-]C(=O)C	0.75	1.0
Compound_120	C[N+](=C1C=CC(=C(c2ccc(cc2)N(C)C)c2ccc(cc2)N(C)C)C=C1)C	0.03	0.0
Compound_121	[O-][Si](=O)[O-][Al](=[O][Si](=O)[O-])(=O)([O-][Si](=O)[O-])([F-])[F-]	0.98	1.0
Compound_122	CC(=CCCC(C1CCC2(C1C(O)CC1C2(C)CC(C2C1(C)CCC(C2(C)C)O)O)C)(O)C)C	0.04	0.0
Compound_123	C	0.98	1.0
Compound_124	OCCOCCO	0.99	1.0
Compound_125	CCCCN(P(=O)(OP(=O)(O)O)O)CCCC	0.17	0.0
Compound_126	C[Sn](=S)S[Sn](=S)C	0.97	1.0
Compound_127	CCCCCCCC[Sn](=S)S[Sn](=S)CCCCCCCC	0.9	1.0
Compound_128	CC(OC(=O)C=CC(=O)O)CC	0.79	1.0
Compound_129	OCCCN(CCCO)CCCO	0.39	0.0
Compound_130	O=C(NCc1ccccc1)CCCCC(=O)NCc1ccccc1	0.11	0.0
Compound_131	CCCCCCCCCCCCCCCCCC[N+](CCC[Si](O)(O)O)(C)C	0.65	1.0
Compound_132	CCCCCCCCNc1ccc(cc1)NCCCCCCCC	0.56	1.0
Compound_133	CCCCCC=CCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCC=CCCCCC	0.34	0.0
Compound_134	[O-]C(=O)CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])Nc2nc(Nc3ccc(cc3)S(=O)(=O)[O-])nc(n2)N(CC(=O)[O-])CC(=O)[O-])nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-])CC(=O)[O-]	0.16	0.0
Compound_135	Nc1ccc(cc1)N(c1ccc2c(c1)cccc2)c1ccc2c(c1)cccc2	0.94	1.0
Compound_136	CCCCCCCCCCCCCCCCc1cccc2c1cccc2	0.92	1.0
Compound_137	CCCCCCCCCCCCCCCCCCc1cccc2c1cccc2	0.92	1.0
Compound_138	CCCCCCCCCc1c2ccccc2c(c(c1CCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O	0.42	0.0
Compound_139	CCCCCCCCCc1c2ccccc2c(c(c1CCCCCCCCC)S(=O)(=O)O)S(=O)(=O)O	0.42	0.0
Compound_140	CCCCCC(C(=O)[O-])(CC)C	0.62	1.0
Compound_141	[O-]C(=O)CCCCCC(C)(C)C	0.43	0.0
Compound_142	CC(=Nc1ccc(cc1)c1cc(n(n1)C)N=C(O)C)O	0.19	0.0
Compound_143	[O-2]	0.94	1.0
Compound_144	[O-2]	0.94	1.0
Compound_145	[O-]N(=O)=O	0.92	1.0
Compound_146	CCCCCCCC(=O)[O-]	0.68	1.0
Compound_147	CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCC=CCCCCC	0.34	0.0
Compound_148	CCCCCCCCCc1ccccc1O	0.11	0.0
Compound_149	CCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCC(CCCCCC)O	0.11	0.0