Index	SMILES	Probability	Label
Compound_1	c1csc(c1)SSc1cccs1	0.98	1.0
Compound_2	c1csc(c1)c1ccc(s1)c1cccs1	0.97	1.0
Compound_3	O=C(c1cccs1)Nc1ncc(s1)N(=O)=O	0.24	0.0
Compound_4	Fc1ccc(c(c1)Br)C(=O)NS(=O)(=O)/C=C/c1cccs1	0.84	1.0
Compound_5	c1ccco1	0.96	1.0
Compound_6	SCc1ccco1	0.74	1.0
Compound_7	c1coc(c1)CNc1ncnc2c1[nH]cn2	0.11	0.0
Compound_8	O=c1cc[nH]cc1	0.77	1.0
Compound_9	c1ccc[nH]1	0.99	1.0
Compound_10	N#Cc1ccncc1	0.96	1.0
Compound_11	NC(=O)c1cnccn1	0.96	1.0
Compound_12	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_13	c1ccc2c(c1)cccc2	1.0	1.0
Compound_14	c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4	1.0	1.0
Compound_15	O=C1OC(=O)c2c3c1ccc1c3c(cc2)C(=O)OC1=O	0.79	1.0
Compound_16	c1cc2ccc3c4c2c(c1)c1cccc2c1c4c(cc3)cc2	1.0	1.0
Compound_17	c1cc2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_18	Oc1ccc2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_19	O=C1C(=O)c2c3c1cccc3ccc2	0.94	1.0
Compound_20	c1ccc2c(n1)c1ncccc1cc2	0.61	1.0
Compound_21	Oc1cccc2c1cccc2O	1.0	1.0
Compound_22	Nc1cccc2c1cccc2N	0.99	1.0
Compound_23	Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O	0.98	1.0
Compound_24	Nc1nc2c(s1)cc(cc2)OC(F)(F)F	0.52	1.0
Compound_25	Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl	0.01	0.0
Compound_26	c1ccc2c(c1)c1cc3cccc4c3c3c1c2ccc3cc4	1.0	1.0
Compound_27	c1ccc2c(c1)c1cccc3c1c2ccc3	1.0	1.0
Compound_28	O=C1c2ncccc2c2c(C1=O)nccc2	0.48	0.0
Compound_29	O=C1C(=CC(=O)c2c1nccc2)NCCc1cc(Br)c(c(c1)Br)O	0.01	0.0
Compound_30	Oc1cccc2c1nccc2	0.97	1.0
Compound_31	O=N(=O)c1cccc2c1c(ccc2)N(=O)=O	1.0	1.0
Compound_32	Clc1cc(Cl)c2c(c1O)nccc2	0.3	0.0
Compound_33	c1cccnc1	0.99	1.0
Compound_34	S=C(N(Cc1ccccn1)Cc1ccccn1)N/N=C/c1ccccn1	0.14	0.0
Compound_35	Clc1ccccn1	0.99	1.0
Compound_36	OCCc1ccccn1	0.16	0.0
Compound_37	N#Cc1ccccn1	0.98	1.0
Compound_38	Brc1ccccn1	1.0	1.0
Compound_39	c1ccccc1	0.99	1.0
Compound_40	c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3	1.0	1.0
Compound_41	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3	1.0	1.0
Compound_42	c1ccc2c(c1)cncc2	1.0	1.0
Compound_43	c1ccc2c(c1)cccc2	1.0	1.0
Compound_44	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2	1.0	1.0
Compound_45	c1ccc2c(c1)cc1c(c2)cccc1	1.0	1.0
Compound_46	Nc1ccc2c(c1)cc1c(c2)cccc1	1.0	1.0
Compound_47	Clc1ccc2c(c1)cc1c(c2)cccc1	1.0	1.0
Compound_48	N=C1N=C(c2c1cc1ccccc1c2)N	0.06	0.0
Compound_49	OS(=O)(=O)c1ccc2c(c1)cccc2	0.94	1.0
Compound_50	Oc1ccc2c(c1)cccc2	1.0	1.0
Compound_51	Nc1ccc2c(c1)cccc2	1.0	1.0
Compound_52	OC(=O)c1cc2ccccc2cc1O	0.75	1.0
Compound_53	O=C1C=CC(=O)c2c1cccc2	0.83	1.0
Compound_54	c1ccc2c(c1)Sc1c(O2)cccc1	0.9	1.0
Compound_55	c1ccc2c(c1)Sc1c(N2)cccc1	0.27	0.0
Compound_56	Clc1ccc2c(c1)Nc1c(S2)cccc1	0.87	1.0
Compound_57	S=c1sc2c([nH]1)cccc2	0.96	1.0
Compound_58	Clc1ccc2c(c1)C(=O)Nc1c(O2)cccc1	0.82	1.0
Compound_59	c1scc(n1)c1nc2c([nH]1)cccc2	0.03	0.0
Compound_60	c1coc(c1)c1nc2c([nH]1)cccc2	0.55	1.0
Compound_61	Nc1nc2c(s1)cccc2	0.98	1.0
Compound_62	Brc1nc2c(s1)cccc2	0.99	1.0
Compound_63	[S-]c1nc2c(s1)cccc2	0.98	1.0
Compound_64	Clc1nc2ccccc2nc1Cl	0.99	1.0
Compound_65	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.14	0.0
Compound_66	c1ccc2c(c1)c1cccc3c1c1c2cccc1cc3	1.0	1.0
Compound_67	c1ccc2c(c1)c1cccc3c1c2ccc3	1.0	1.0
Compound_68	c1ccc2c(c1)sc1c2cccc1	1.0	1.0
Compound_69	c1ccc2c(c1)oc1c2cccc1	1.0	1.0
Compound_70	c1ccc2c(c1)[nH]c1c2cccc1	1.0	1.0
Compound_71	Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2	0.99	1.0
Compound_72	Nc1ccc2c3c1cccc3c1c2cccc1	1.0	1.0
Compound_73	c1ccc2c(c1)c1cc3ccccc3c3c1c2ccc3	1.0	1.0
Compound_74	c1ccc2c(c1)[nH]cc2	0.81	1.0
Compound_75	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_76	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_77	c1ccc2c(c1)c1ccccc1cc2	1.0	1.0
Compound_78	c1ccc2c(c1)ccc1c2cccn1	1.0	1.0
Compound_79	Oc1cccc2c1cccc2	1.0	1.0
Compound_80	Nc1cccc2c1cccc2	1.0	1.0
Compound_81	O=N(=O)c1cccc2c1cccc2	1.0	1.0
Compound_82	N#Cc1c2ccccc2cc2c1cccc2	0.95	1.0
Compound_83	Brc1c2ccccc2cc2c1cccc2	1.0	1.0
Compound_84	O=N(=O)c1c2ccccc2cc2c1cccc2	1.0	1.0
Compound_85	c1ccc2c(c1)c1ccc3c4c1c(c2)ccc4ccc3	1.0	1.0
Compound_86	Oc1cc2ccccc2c2c1cccc2	1.0	1.0
Compound_87	N#Cc1cc2ccccc2c2c1cccc2	0.96	1.0
Compound_88	Brc1cc2ccccc2c2c1cccc2	1.0	1.0
Compound_89	O=N(=O)c1cc(cc2c1cccc2)N(=O)=O	1.0	1.0
Compound_90	Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O	0.97	1.0
Compound_91	O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O	0.98	1.0
Compound_92	O=c1oc(=O)c2c([nH]1)cccc2	0.17	0.0
Compound_93	O=c1[nH]sc2c1cccc2	0.63	1.0
Compound_94	ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl	0.84	1.0
Compound_95	O=c1c2ccccc2oc2c1cccc2	0.98	1.0
Compound_96	Oc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	1.0	1.0
Compound_97	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.97	1.0
Compound_98	Clc1cccc2c1C(=O)c1ccccc1C2=O	0.99	1.0
Compound_99	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_100	O=C1C(=C(Cl)C(=O)c2c1cccc2)Cl	0.78	1.0