Index	SMILES	Probability	Label
Compound_1	OP(=O)(Oc1ccccc1)Oc1ccccc1	0.85	1.0
Compound_2	N#Cc1ccc(cc1C(F)(F)F)N(CC(F)(F)F)CC(=O)N	0.06	0.0
Compound_3	CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O	0.97	1.0
Compound_4	CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C	0.98	1.0
Compound_5	Nc1ccc2c(c1)cccc2	1.0	1.0
Compound_6	Nc1ccc(cc1)c1ccc(cc1)N	1.0	1.0
Compound_7	CC(CCOC(=O)c1ccccc1)C	0.96	1.0
Compound_8	OCC(CCl)O	0.96	1.0
Compound_9	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	0.68	1.0
Compound_10	CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F	0.83	1.0
Compound_11	OCC1CCCO1	0.97	1.0
Compound_12	O=N(=O)c1ccccc1	0.99	1.0
Compound_13	CCCCCC(OC(=O)COc1ccc(c2c1nccc2)Cl)C	0.83	1.0
Compound_14	O=N(=O)c1cccc(c1)N(=O)=O	0.99	1.0
Compound_15	Fc1ccc(c(c1)F)Oc1cc(=O)n(c2c1cnc(n2)NCC(O)(C)C)C	0.01	0.0
Compound_16	Fc1ccc(c(c1)Br)C(=O)NS(=O)(=O)/C=C/c1cccs1	0.84	1.0
Compound_17	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
Compound_18	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.01	0.0
Compound_19	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.67	1.0
Compound_20	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.97	1.0