Index	SMILES	Probability	Label
Compound_1	CCCCN(C(=O)CCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)[O-])CCCC	0.14	0.0
Compound_2	CCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_3	CCCCCCCCCCCCCCCCCC(=O)O	0.89	1.0
Compound_4	O=C=NC(C1CC2C(C1C(N=C=O)N=C=O)C1CC2CC1)N=C=O	0.02	0.0
Compound_5	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)O	0.23	0.0
Compound_6	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)[O-]	0.32	0.0
Compound_7	CC(c1ccc2c(c1)C(=O)c1c([S+]2c2ccc(cc2)c2ccccc2)cccc1)C	0.89	1.0
Compound_8	CCC(OCCCOC(=O)c1ccccc1)O	0.53	1.0
Compound_9	CC(CCCCCCCCCCCCCCCC1CO1)C	0.96	1.0
Compound_10	OOC(=O)C(CC(=O)OO)(CC(=O)OO)O	0.25	0.0
Compound_11	ICC(C(OC(=C(F)F)F)(F)F)(F)F	0.97	1.0
Compound_12	OOC(=O)C(O)C	0.21	0.0
Compound_13	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_14	[NH4+]	0.89	1.0
Compound_15	CC(P(=O)(O)O)(P(=O)(O)O)O	0.02	0.0
Compound_16	ClP(#N)Cl	0.98	1.0
Compound_17	[O-]P(=O)([O-])[O-]	0.93	1.0
Compound_18	[O-]P(=O)([O-])[O-]	0.93	1.0
Compound_19	[O-]P(=O)([O-])[O-]	0.93	1.0
Compound_20	CC[NH+]=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)c2c1cccc2	0.29	0.0
Compound_21	[O-]C(=O)c1cc2ccccc2c(c1O)N=Nc1ccc2c(c1S(=O)(=O)[O-])cccc2	0.99	1.0
Compound_22	CCOC(=O)c1ccccc1c1c2cc(C)c(=[NH+]CC)cc2oc2c1cc(C)c(c2)NCC	0.33	0.0
Compound_23	CCOC(=O)c1ccccc1c1c2cc(C)c(=NCC)cc2oc2c1cc(C)c(c2)[NH2+]CC	0.16	0.0
Compound_24	Cc1ccc(c(c1)C)NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.32	0.0
Compound_25	CCC(n1c(O)nc(c(c1=O)Br)C)C	0.02	0.0
Compound_26	C=C[Si]1(C)O[Si](C)(C=C)O[Si](O[Si](O1)(C)C=C)(C)C=C	0.84	1.0
Compound_27	CCCCC(CC(=C)C(=O)O)CC	0.52	1.0
Compound_28	Cc1cc(C)cc(c1)O	0.97	1.0
Compound_29	CCC(c1ccc(cc1)O)(C)C	0.99	1.0
Compound_30	c1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_31	C=CC[N+](CC=C)(C)C	0.19	0.0
Compound_32	OC(=O)C=C	0.85	1.0
Compound_33	O=CC1C(C)CC=CC1C	0.63	1.0
Compound_34	OC(=O)CCCCC(=O)O	0.23	0.0
Compound_35	OC(=O)CCCCC(=O)O	0.23	0.0
Compound_36	CCCCCCC=O	0.95	1.0
Compound_37	OC(=O)CCCCCCCC(=O)O	0.87	1.0
Compound_38	c1ccc2c(c1)C=CC2	0.98	1.0
Compound_39	CCCCOC(=O)C=C	0.99	1.0
Compound_40	C=Cc1ccccc1C=C	0.98	1.0
Compound_41	O=C[C@@H](N=C(OCC1c2ccccc2c2c1cccc2)O)CCC(=O)OC(C)(C)C	0.1	0.0
Compound_42	CCOC(=O)C(=C)C	0.95	1.0
Compound_43	CCOC(=O)C=C	0.97	1.0
Compound_44	CCOC(=O)C(=C)C	0.95	1.0
Compound_45	CCOC(=O)C(=C)C	0.95	1.0
Compound_46	OC(=O)CCCCCCCCC(=O)O	0.87	1.0
Compound_47	CCCCCC=CCC=CCCCCCCCC(=O)O	0.57	1.0
Compound_48	CCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_49	OC(=O)C=CC(=O)O	0.15	0.0
Compound_50	COC(=O)C(=C)C	0.97	1.0
Compound_51	C=Cc1ccccc1	1.0	1.0
Compound_52	OC(=O)CCCCCCCC(=O)O	0.87	1.0
Compound_53	C=Cc1ccccn1=O	0.61	1.0
Compound_54	C=Cc1ccn(=O)cc1	0.7	1.0
Compound_55	OCC(OCC(OCC(OCC(OCC(OCC(OCC(OC(=NCCCCCCN=C(OC(COC(COC(COC(COC(COC(CO)C)C)C)C)C)C)O)O)C)C)C)C)C)C)C	0.1	0.0
Compound_56	ClCC1CO1	0.16	0.0
Compound_57	O=CCC(OC(=O)CC(OC(=O)CC(O)C)C)C	0.56	1.0
Compound_58	OCCN(CCO)CCO	0.75	1.0
Compound_59	[O-]C(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C	0.43	0.0
Compound_60	CCCCCCCCCc1ccc(cc1)OCCOCCCS(=O)(=O)[O-]	0.84	1.0
Compound_61	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.03	0.0
Compound_62	[O-]S(=O)(=O)NC1CCCCC1	0.04	0.0
Compound_63	CCCCCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCCCCCC)[O-]	0.98	1.0
Compound_64	[O-]S(=O)O	0.4	0.0
Compound_65	[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]	0.01	0.0
Compound_66	OOC(OO)(C)C	0.54	1.0
Compound_67	CCC(C(C(OC(=O)C(Oc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1)c1ccccc1)c1ccc(cc1)c1ccccc1)C)C)C)C	0.35	0.0
Compound_68	CC1CO1	0.98	1.0
Compound_69	CCC(OC(=O)n1c(=O)c2c(c1c1ccc(cc1)Cl)c(=O)n(c2c1ccc(cc1)Cl)C(=O)OC(CC)(C)C)(C)C	0.6	1.0
Compound_70	C1CC=CCCC=C1	0.96	1.0
Compound_71	O=[Al]O[Al]=O	0.78	1.0