Index	SMILES	Probability	Label
Compound_1	CC(c1ccc(cc1)O)(CC(C)(C)C)C	0.99	1.0
Compound_2	CC(c1ccc(cc1)S)(C)C	0.99	1.0
Compound_3	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	1.0	1.0
Compound_4	CC(c1cc(O)c(cc1O)C(C)(C)C)(C)C	1.0	1.0
Compound_5	COc1ccc(c(c1)C(C)(C)C)O	0.99	1.0
Compound_6	Oc1ccc(c(c1)C(C)(C)C)O	0.97	1.0
Compound_7	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	0.13	0.0
Compound_8	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_9	O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.43	0.0
Compound_10	N#CC(O)(C)C	0.91	1.0
Compound_11	N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C	0.38	0.0
Compound_12	C#CC(O)(C)C	0.75	1.0
Compound_13	C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C	0.89	1.0
Compound_14	CNC(=O)O/N=C/C(SC)(C)C	0.26	0.0
Compound_15	OC(=O)C(Oc1cccc(c1)Cl)C	0.95	1.0
Compound_16	OC(=O)C(Oc1ccc(cc1Cl)Cl)C	0.98	1.0
Compound_17	OC(=O)C(O)C	0.07	0.0
Compound_18	CC(C(=O)O)Br	0.93	1.0
Compound_19	CC(=S)N	0.96	1.0
Compound_20	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C	0.94	1.0