Index	SMILES	Probability	Label
Compound_1	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O	0.97	1.0
Compound_2	O=C1c2ncccc2c2c(C1=O)nccc2	0.48	0.0
Compound_3	Oc1cccc2c1nccc2	0.97	1.0
Compound_4	Oc1cccc2c1C(=O)c1c(C2=O)cccc1O	0.97	1.0
Compound_5	Oc1cc(cc2c1C(=O)c1c(C2=O)cccc1O)C(=O)O	0.86	1.0
Compound_6	Clc1cc(Cl)c2c(c1O)nccc2	0.3	0.0
Compound_7	OCCc1ccccn1	0.16	0.0
Compound_8	[O-]S(=O)(=O)Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)OS(=O)(=O)[O-]	0.45	0.0
Compound_9	N#Cc1ccccn1	0.98	1.0
Compound_10	c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3	1.0	1.0
Compound_11	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3	1.0	1.0
Compound_12	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2	1.0	1.0
Compound_13	Nc1ccc2c(c1)cc1c(c2)cccc1	1.0	1.0
Compound_14	N=C1N=C(c2c1cc1ccccc1c2)N	0.06	0.0
Compound_15	S=c1sc2c([nH]1)cccc2	0.96	1.0
Compound_16	N#CSCSc1nc2c(s1)cccc2	0.96	1.0
Compound_17	Clc1nc2ccccc2nc1Cl	0.99	1.0
Compound_18	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.14	0.0
Compound_19	c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3	1.0	1.0
Compound_20	Nc1ccc2c3c1cccc3c1c2cccc1	1.0	1.0
Compound_21	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_22	c1ccc2c(c1)ccc1c2cccn1	1.0	1.0
Compound_23	OC(=O)Cc1cccc2c1cccc2	0.57	1.0
Compound_24	[O-]C(=O)Cc1cccc2c1cccc2	0.33	0.0
Compound_25	OC(=O)c1c2ccccc2cc2c1cccc2	0.34	0.0
Compound_26	N#Cc1c2ccccc2cc2c1cccc2	0.95	1.0
Compound_27	Brc1c2ccccc2cc2c1cccc2	1.0	1.0
Compound_28	O=N(=O)c1c2ccccc2cc2c1cccc2	1.0	1.0
Compound_29	OC(=O)Cn1c(cc2c1cccc2)C(=O)Nc1scc(n1)c1ccccc1Cl	0.29	0.0
Compound_30	ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl	0.84	1.0
Compound_31	OC(=O)Cn1c2ccccc2c(=O)c2c1cccc2	0.02	0.0
Compound_32	Oc1c(nc2c(c1Br)cccc2)C1C(=O)c2c(C1=O)cccc2	0.97	1.0
Compound_33	O=C1[N-]C(=O)c2c1cccc2	0.69	1.0
Compound_34	N=C1N=C(c2c1cccc2)N	0.04	0.0
Compound_35	O=Cc1c2ccccc2c(c2c1cccc2)Cl	0.97	1.0
Compound_36	Brc1c2ccccc2c(c2c1cccc2)Br	1.0	1.0
Compound_37	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_38	C(Oc1ccccc1)COc1ccccc1	0.99	1.0
Compound_39	c1ccc(cc1)Oc1ccccc1	0.99	1.0
Compound_40	O=Cc1cccc(c1)Oc1ccccc1	0.99	1.0
Compound_41	Brc1ccc(cc1)Oc1ccccc1	1.0	1.0
Compound_42	O=C(Oc1ccccc1)Oc1ccccc1	0.93	1.0
Compound_43	ONc1ccccc1	0.87	1.0
Compound_44	NC(=O)NNc1ccccc1	0.58	1.0
Compound_45	NNc1ccccc1	0.96	1.0
Compound_46	O=Nc1ccc(cc1)Nc1ccccc1	0.98	1.0
Compound_47	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0