Index	SMILES	Probability	Label
Compound_1	CNc1ccc(cc1)O	0.97	1.0
Compound_2	CNc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_3	OC(=O)COc1ccc(cc1Cl)Cl	0.66	1.0
Compound_4	CNC(=S)NC	0.61	1.0
Compound_5	CN1CN(C)CSC1=S	0.23	0.0
Compound_6	CN1CCN(CC1)C(=O)O[C@H]1c2nccnc2C(=O)N1c1ccc(cn1)Cl	0.0	0.0
Compound_7	CN1CCN(CC1)C(=O)C1CCCCC1	0.22	0.0
Compound_8	COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C	0.01	0.0
Compound_9	CN1C2CCCC1CC(C2)NC(=O)c1nn(c2c1cccc2)C	0.0	0.0
Compound_10	[O-]C(=O)CCCCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C	0.04	0.0
Compound_11	O=C(c1cc2c([nH]1)cccc2)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2	0.01	0.0
Compound_12	NC(=S)N=Nc1c(O)n(c2c1cccc2)C	0.09	0.0
Compound_13	Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.02	0.0
Compound_14	CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1	0.01	0.0
Compound_15	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_16	OCCN(CCO)C	0.95	1.0
Compound_17	CN(Cc1ccccc1)Cc1ccccc1	0.05	0.0
Compound_18	OCCN(C)C	0.68	1.0
Compound_19	NCCCNCCCN(C)C	0.16	0.0