Index	SMILES	Probability	Label
Compound_1	O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl	0.25	0.0
Compound_2	O=C1NCCN1Cc1ccc(nc1)Cl	0.03	0.0
Compound_3	O=C1NCCN1Cc1cccnc1	0.01	0.0
Compound_4	O=N(=O)N=C1NCCN1Cc1ccc(nc1)O	0.05	0.0
Compound_5	O=N(=O)N=C1NCCN1Cc1ccc(nc1)C	0.19	0.0
Compound_6	N=C1NCCN1Cc1ccc(nc1)Cl	0.05	0.0
Compound_7	N=C1NCCN1Cc1ccc(nc1)O	0.01	0.0
Compound_8	N=C1NCCN1Cc1ccc(nc1)C	0.02	0.0
Compound_9	N=C1NCCN1Cc1cccnc1	0.02	0.0
Compound_10	O=C1NC(=N)N(C1)Cc1cccnc1	0.02	0.0
Compound_11	Clc1ncc(c(c1)O)C	0.99	1.0
Compound_12	O=N(=O)NC1=NCCN1Cc1cccnc1	0.18	0.0
Compound_13	O=N(=O)NC1=NCCN1	0.48	0.0
Compound_14	O=N(=O)NC1=NCC[N+]1(Cl)Cc1cccn(=O)c1	0.42	0.0
Compound_15	O=N(=O)NC1=NCC[N+]1(Cl)Cc1ccc(n(=O)c1)Cl	0.33	0.0
Compound_16	O=N(=O)NC1=NCC[N+]1(Cl)Cc1cccnc1	0.27	0.0
Compound_17	O=N(=O)NC1=NCCN1(=O)Cc1cccnc1	0.14	0.0
Compound_18	O=N(=O)NC1=NCC[N+]1(Cl)Cc1ccc(nc1)Cl	0.31	0.0
Compound_19	O=N(=O)NC1=NCCN1Cc1ccc(n(=O)c1)Cl	0.11	0.0
Compound_20	O=N(=O)NC1=NCCN1(=O)Cc1ccc(nc1)Cl	0.19	0.0
Compound_21	O=N(=O)NC1=NCCN1	0.48	0.0