Index	SMILES	Probability	Label
Compound_1	Oc1cccc(c1)Nc1ccccc1	0.96	1.0
Compound_2	O=CNc1ccccc1	0.98	1.0
Compound_3	S=C(Nc1ccccc1)Nc1ccccc1	0.91	1.0
Compound_4	NC(=S)Nc1ccccc1	0.87	1.0
Compound_5	O=C(Nc1ccccc1)Nc1ccccc1	0.31	0.0
Compound_6	ClCC(=O)Nc1ccccc1	0.98	1.0
Compound_7	Clc1ccc(c(c1)C(=O)Nc1ccccc1)O	0.93	1.0
Compound_8	NC(=Nc1ccccc1)Nc1ccccc1	0.21	0.0
Compound_9	O=C1N(c2ccccc2)c2c(C1(Cc1ccncc1)Cc1ccncc1)cccc2	0.03	0.0
Compound_10	OC(=O)Cc1cn(nc1c1ccc(cc1)Cl)c1ccccc1	0.49	0.0
Compound_11	O=C1C=CC(=O)N1c1ccccc1	0.1	0.0
Compound_12	c1ccc(cc1)N=Nc1ccccc1	0.89	1.0
Compound_13	S=C=Nc1ccccc1	0.94	1.0
Compound_14	SCc1ccccc1	0.84	1.0
Compound_15	O(Cc1ccccc1)Cc1ccccc1	0.97	1.0
Compound_16	Oc1ccc(cc1)OCc1ccccc1	0.97	1.0
Compound_17	O=C(/C=C/c1ccccc1)OCc1ccccc1	0.97	1.0
Compound_18	OCc1ccccc1	0.07	0.0
Compound_19	OCCNCc1ccccc1	0.43	0.0
Compound_20	N(Cc1ccccc1)Cc1ccccc1	0.34	0.0
Compound_21	NS(=O)(=O)c1ccc(cc1)NCc1ccccc1	0.25	0.0
Compound_22	[O-]C(=O)COc1nn(c2c1cccc2)Cc1ccccc1	0.02	0.0
Compound_23	S=C=NCc1ccccc1	0.59	1.0
Compound_24	NCc1ccccc1	0.8	1.0
Compound_25	O=C(Cc1ccccc1)OCCc1ccccc1	0.95	1.0
Compound_26	O=C(/C=C/c1ccccc1)OCCc1ccccc1	0.95	1.0
Compound_27	ClCc1ccccc1	0.97	1.0
Compound_28	O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1nn[nH]n1	0.01	0.0
Compound_29	c1ccc(cc1)CCc1ccccc1	0.8	1.0
Compound_30	O=CCCc1ccccc1	0.71	1.0
Compound_31	BrCCc1ccccc1	0.9	1.0
Compound_32	c1ccc(cc1)Cc1ccccc1	0.95	1.0
Compound_33	NC(=O)Oc1ccc(cc1)Cc1ccccc1	0.5	0.0
Compound_34	Oc1ccc(cc1)Cc1ccccc1	0.38	0.0
Compound_35	O=C(Cc1ccccc1)OCc1ccccc1	0.95	1.0
Compound_36	OC(=O)Cc1ccccc1	0.64	1.0
Compound_37	BrCc1ccccc1	0.95	1.0
Compound_38	OC(=O)c1cc(nc2c1cccc2)c1ccccc1	0.97	1.0
Compound_39	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N	0.38	0.0
Compound_40	OC(=O)Cc1sc(nc1c1ccc(cc1)Cl)c1ccccc1	0.86	1.0
Compound_41	OC(=O)Cc1ccc(cc1)c1ccccc1	0.07	0.0
Compound_42	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.99	1.0
Compound_43	OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1	0.0	0.0
Compound_44	O=C1C(=C1c1ccccc1)c1ccccc1	0.88	1.0
Compound_45	O=Cc1ccccc1	0.79	1.0
Compound_46	O=N(=O)C=Cc1ccccc1	0.93	1.0
Compound_47	OC(=O)C(c1ccccc1)Cc1cc(I)c(c(c1)I)O	0.63	1.0
Compound_48	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.82	1.0
Compound_49	O=C(NCC(=O)NCC(=O)O)CNC(=O)CSC(=O)c1ccccc1	0.03	0.0
Compound_50	O=C(c1ccccc1)Oc1cccc2c1nccc2	0.54	1.0