Index	SMILES	Probability	Label
Compound_1	N=C1N=C(c2c1cccc2)N	0.04	0.0
Compound_2	OCc1c[nH]c2c1cccc2	0.43	0.0
Compound_3	OC(=O)Cc1c[nH]c2c1cccc2	0.12	0.0
Compound_4	n1ccc(cc1)c1c[nH]c2c1cccc2	0.86	1.0
Compound_5	O=Cc1c2ccccc2c(c2c1cccc2)Cl	0.97	1.0
Compound_6	Brc1c2ccccc2c(c2c1cccc2)Br	1.0	1.0
Compound_7	c1ccc(cc1)Sc1ccccc1	0.98	1.0
Compound_8	O=S(=O)(c1ccccc1)c1ccccc1	0.95	1.0
Compound_9	Sc1ccccc1	0.98	1.0
Compound_10	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_11	OP(=O)(Oc1ccccc1)Oc1ccccc1	0.85	1.0
Compound_12	C(Oc1ccccc1)COc1ccccc1	0.99	1.0
Compound_13	OCCOc1ccccc1	0.97	1.0
Compound_14	c1ccc(cc1)Oc1ccccc1	0.99	1.0
Compound_15	OC(=O)c1cccc(c1)Oc1ccccc1	0.81	1.0
Compound_16	Clc1ccc(cc1)Oc1ccccc1	0.99	1.0
Compound_17	Brc1ccc(cc1)Oc1ccccc1	1.0	1.0
Compound_18	O=C(c1ccccc1O)Oc1ccccc1	0.94	1.0
Compound_19	Oc1ccccc1	0.96	1.0
Compound_20	ONc1ccccc1	0.87	1.0
Compound_21	NC(=O)NNc1ccccc1	0.58	1.0
Compound_22	NNc1ccccc1	0.96	1.0
Compound_23	c1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_24	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_25	O=CNc1ccccc1	0.98	1.0
Compound_26	NC(=S)Nc1ccccc1	0.87	1.0
Compound_27	O=C(Nc1cnns1)Nc1ccccc1	0.86	1.0
Compound_28	ClCC(=O)Nc1ccccc1	0.98	1.0
Compound_29	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.11	0.0
Compound_30	NC(=Nc1ccccc1)Nc1ccccc1	0.21	0.0
Compound_31	O=C1C=CC(=O)N1c1ccccc1	0.1	0.0
Compound_32	c1ccc(cc1)N=Nc1ccccc1	0.89	1.0
Compound_33	S=C=Nc1ccccc1	0.94	1.0
Compound_34	O=N(=Nc1ccccc1)c1ccccc1	0.96	1.0
Compound_35	SCc1ccccc1	0.84	1.0
Compound_36	O=C(c1ccccc1O)OCc1ccccc1	0.98	1.0
Compound_37	O=C(c1ccccc1)OCc1ccccc1	0.96	1.0
Compound_38	O=C(/C=C/c1ccccc1)OCc1ccccc1	0.97	1.0
Compound_39	OCc1ccccc1	0.07	0.0
Compound_40	c1ccc(cc1)CNc1ncnc2c1[nH]cn2	0.27	0.0
Compound_41	S=C=NCc1ccccc1	0.59	1.0
Compound_42	NCc1ccccc1	0.8	1.0
Compound_43	Clc1ccccc1	0.99	1.0
Compound_44	ClCc1ccccc1	0.97	1.0
Compound_45	c1ccc(cc1)CCc1ccccc1	0.8	1.0
Compound_46	O=CCCc1ccccc1	0.71	1.0
Compound_47	BrCCc1ccccc1	0.9	1.0
Compound_48	c1ccc(cc1)Cc1ccccc1	0.95	1.0
Compound_49	Clc1ccc(c(c1)Cc1ccccc1)O	0.97	1.0
Compound_50	O=CCc1ccccc1	0.68	1.0
Compound_51	OC(=O)Cc1ccccc1	0.64	1.0
Compound_52	BrCc1ccccc1	0.95	1.0
Compound_53	c1ccc(cc1)c1n[nH]nn1	0.88	1.0
Compound_54	c1ccc(cc1)c1nc2c([nH]1)cccc2	0.76	1.0
Compound_55	NNc1scc(n1)c1ccccc1	0.96	1.0
Compound_56	Oc1ccccc1c1ccccc1	0.98	1.0
Compound_57	c1ccc(cc1)c1ccccc1	0.11	0.0
Compound_58	Oc1ccc(cc1)c1ccccc1	0.34	0.0
Compound_59	Clc1ccc(cc1)c1ccccc1	0.96	1.0
Compound_60	O=c1cc(oc2c1cccc2)c1ccccc1	0.98	1.0
Compound_61	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.99	1.0
Compound_62	Oc1cccc(c1)c1ccccc1	0.34	0.0
Compound_63	Oc1ccc(cc1Cl)c1ccccc1	1.0	1.0
Compound_64	O=Cc1ccccc1	0.79	1.0
Compound_65	O=N(=O)C=Cc1ccccc1	0.93	1.0
Compound_66	ClC(c1ccccc1)(Cl)Cl	0.92	1.0
Compound_67	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	0.94	1.0
Compound_68	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.82	1.0
Compound_69	OC(C(=O)c1ccccc1)c1ccccc1	0.23	0.0
Compound_70	O=C(c1ccccc1)OCCOCCOCCOC(=O)c1ccccc1	0.96	1.0
Compound_71	O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1	0.96	1.0
Compound_72	OC(=O)c1ccccc1	0.93	1.0
Compound_73	ONC(=O)c1ccccc1	0.09	0.0
Compound_74	ClCC(=O)c1ccccc1	0.94	1.0
Compound_75	O=C(c1ccccc1)CC(=O)c1ccccc1	0.92	1.0
Compound_76	Oc1ccccc1C(=O)c1ccccc1	1.0	1.0
Compound_77	O=C(c1ccccc1)c1ccccc1	0.21	0.0
Compound_78	Clc1ccc(cc1)C(=O)c1ccccc1	0.95	1.0
Compound_79	O=CC(=O)c1ccccc1	0.95	1.0
Compound_80	N#Cc1ccccc1	0.99	1.0
Compound_81	Brc1ccccc1	1.0	1.0
Compound_82	c1ccc(cc1)[SnH](c1ccccc1)c1ccccc1	1.0	1.0
Compound_83	O=N(=O)c1ccccc1	0.99	1.0
Compound_84	Cl[Hg]c1ccccc1	1.0	1.0
Compound_85	c1ccc(cc1)[Hg]c1ccccc1	1.0	1.0
Compound_86	OC/C=C/c1ccccc1	0.82	1.0
Compound_87	c1ccc(cc1)/C=C/c1ccncc1	0.97	1.0
Compound_88	c1ccc(cc1)/C=C/c1ccccc1	0.96	1.0
Compound_89	O=C/C=C/c1ccccc1	0.98	1.0
Compound_90	OC(=O)/C=C/c1ccccc1	0.7	1.0
Compound_91	O=N(=O)/C=C/c1ccccc1	0.93	1.0
Compound_92	Oc1ccccc1O	0.99	1.0
Compound_93	Oc1ccccc1Br	0.99	1.0
Compound_94	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.98	1.0
Compound_95	Nc1ccccc1O	0.98	1.0
Compound_96	Nc1ccccc1N	0.89	1.0
Compound_97	O=N(=O)c1ccccc1N	0.94	1.0
Compound_98	ClCc1ccccc1CCl	0.89	1.0
Compound_99	ClCc1ccccc1N(=O)=O	0.76	1.0
Compound_100	Oc1ccccc1c1nnco1	0.17	0.0