Index	SMILES	Probability	Label
Compound_1	CC(=O)O[Hg]c1ccccc1	0.99	1.0
Compound_2	CC(=O)Nc1ccccc1	0.94	1.0
Compound_3	CC(=O)Nc1cccc(c1)N	0.82	1.0
Compound_4	CC(=O)Nc1ccc(cc1)O	0.91	1.0
Compound_5	CC(=O)Nc1ccc(cc1)C=NNC(=S)N	0.63	1.0
Compound_6	ClCC(=O)c1ccc(cc1)NC(=O)C	0.94	1.0
Compound_7	OCCNC(=O)c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)N(C(=O)C)CC(CO)O)I	0.0	0.0
Compound_8	COc1ccc(cc1)CCC(=O)C	0.91	1.0
Compound_9	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.26	0.0
Compound_10	CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1	0.46	0.0
Compound_11	CC(=O)CC(c1c(=O)oc2c(c1[O-])cccc2)c1ccccc1	0.46	0.0
Compound_12	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)Cl	0.49	0.0
Compound_13	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccc(cc1)N(=O)=O	0.04	0.0
Compound_14	COC(CC(=O)C)(C)C	0.91	1.0
Compound_15	COC(=O)CC(=O)C	0.77	1.0
Compound_16	O=C(Nc1ccccc1)CC(=O)C	0.37	0.0
Compound_17	CC(=O)c1ccc[nH]1	0.87	1.0
Compound_18	COc1ccc(cc1)C(=O)C	0.94	1.0
Compound_19	CC(=O)c1ccc(cc1)C(=O)C	0.95	1.0
Compound_20	CC(=O)c1ccc(cc1)N(=O)=O	0.99	1.0
Compound_21	COC(=O)CC(C(=O)OC)C(=O)C	0.34	0.0
Compound_22	[O-]C(=O)C	0.75	1.0
Compound_23	[O-]C(=O)C	0.75	1.0
Compound_24	[O-]C(=O)C	0.75	1.0
Compound_25	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2C(=O)C)C)C1)C	0.03	0.0
Compound_26	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C	0.58	1.0
Compound_27	OC/C=C(\CCC=C(C)C)/C	0.2	0.0
Compound_28	O=COC/C=C(/CCC=C(C)C)\C	0.61	1.0
Compound_29	C/C(=C\COC(=O)C)/CCC=C(C)C	0.62	1.0
Compound_30	OC/C=C(/CCC=C(C)C)\C	0.06	0.0
Compound_31	CC(=CCC/C(=C/C(=O)O)/C)C	0.19	0.0
Compound_32	CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C	0.53	1.0
Compound_33	O=CC=C(C)C	0.88	1.0
Compound_34	CO[C@@H]1[C@@H](CC[C@@]2([C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C)CO2)OC(=O)NC(=O)CCl	0.03	0.0
Compound_35	CC(=CC(C)(C)C)C	0.81	1.0
Compound_36	CC(=C)CC(C)(C)C	0.88	1.0
Compound_37	O=C(C(=C)C)OCCOc1ccccc1	0.99	1.0
Compound_38	CC(=C)C(=O)OCC1CO1	0.92	1.0
Compound_39	CC#CCC([C@@H](/C=C/[C@H]1[C@H](O)C[C@H]2[C@@H]1c1cccc(c1O2)CCCC(=O)[O-])O)C	0.36	0.0
Compound_40	N1CCN(CC1)Cc1ccccc1	0.04	0.0
Compound_41	C1N2CN3CN1CN(C2)C3	0.22	0.0
Compound_42	Cl/C=C\C[N+]12CN3CN(C2)CN(C1)C3	0.45	0.0
Compound_43	S=C1SCN(CN1Cc1ccccc1)Cc1ccccc1	0.03	0.0
Compound_44	OC(=O)CCCCC1SSCC1	0.02	0.0
Compound_45	O=S1(=O)OCCO1	0.84	1.0
Compound_46	O1CCN(CC1)SSN1CCOCC1	0.59	1.0
Compound_47	O1CCN(CC1)SSc1nc2c(s1)cccc2	0.73	1.0
Compound_48	O1CCN(CC1)Sc1nc2c(s1)cccc2	0.74	1.0
Compound_49	OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2	0.0	0.0