Index	SMILES	Probability	Label
Compound_1	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.77	1.0
Compound_2	COc1ccc2c(n1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C	0.1	0.0
Compound_3	Fc1ccc2c(c1)c(C)cn2NC(=O)c1cnc(nc1C)c1ccccn1	0.1	0.0
Compound_4	Cc1cc2CCN3c2c(c1)C(=N[C@H](C3=O)NC(=O)c1ccncc1)c1ccccc1	0.0	0.0
Compound_5	OC[C@H]1O[C@@H]([C@@H]([C@@H]1OP(=O)(O[C@@H](CNC(=O)CC[C@@]1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=N[C@]([C@@H]([C@@H]1CC(=O)N)[N-]2)(C)[C@@](C)(CC(=O)N)[C@@H]5CCC(=O)N)/C)/[C@@]([C@@H]4CCC(=O)N)(C)CC(=O)N)/C([C@@H]3CCC(=O)N)(C)C)C)[O-])O)n1cnc2c1cc(C)c(c2)C	0.0	0.0
Compound_6	Cc1cc2cc3cccc(c3c(c2c(c1)O)O)O	0.99	1.0
Compound_7	Cc1cccn2c1ncc(c2=O)c1[n-]nnn1	0.09	0.0
Compound_8	COc1cc(ccc1Cc1cn(c2c1cc(cc2)NC(=O)OC1CCCC1)C)C(=O)NS(=O)(=O)c1ccccc1C	0.01	0.0
Compound_9	NC1CCN(C1)c1nc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.0	0.0
Compound_10	C1CN=C(N1)Nc1cccc2c1CCCC2	0.0	0.0
Compound_11	Cc1ccc(cc1)S(=O)(=O)O	0.4	0.0
Compound_12	O=C(NS(=O)(=O)c1ccc(cc1)C)NC1CCCCCCC1	0.04	0.0
Compound_13	O=C(NS(=O)(=O)c1ccc(cc1)C)NC1CCCC1	0.02	0.0
Compound_14	Cc1ccc(cc1)S	0.98	1.0
Compound_15	COc1ccc(cc1)C	0.85	1.0
Compound_16	Cc1ccc(cc1)O	0.97	1.0
Compound_17	CC(=O)Nc1ccc(cc1)C	0.98	1.0
Compound_18	Cc1ccc(cc1)N	0.99	1.0
Compound_19	Cc1ccc(cc1)Cl	0.92	1.0
Compound_20	Cc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.0	0.0
Compound_21	COC(=O)c1ccc(cc1)C	0.96	1.0