Index	SMILES	Probability	Label
Compound_1	O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl	0.03	0.0
Compound_2	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1	0.03	0.0
Compound_3	CCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_4	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC	0.74	1.0
Compound_5	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	0.29	0.0
Compound_6	CN(C(=N)N=C(N)N)C	0.09	0.0
Compound_7	COC(=O)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@]23[C@@H]1[C@@H]1CC[C@]4([C@@]1(C)C[C@H]3O2)CCC(=O)O4)C	0.22	0.0
Compound_8	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O	0.06	0.0
Compound_9	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F	1.0	1.0
Compound_10	CN/C(=N\N(=O)=O)/NCc1cnc(s1)Cl	0.5	0.0
Compound_11	OC[C@]1(C)CC[C@]2(C(C1)C1=CCC3[C@@]([C@@]1(CC2)C)(C)CCC1[C@]3(C)CC[C@@H](C1(C)C)O)C(=O)O	0.21	0.0