Index	SMILES	Probability	Label
Compound_1	OC(=O)Cc1c(Cl)ccc(c1Cl)Cl	0.82	1.0
Compound_2	Brc1c(Br)ccc(c1Br)c1cc(Br)c(c(c1)Br)Br	1.0	1.0
Compound_3	Fc1cccc(c1Cn1nnc(c1)C(=O)N)F	0.02	0.0
Compound_4	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.83	1.0
Compound_5	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.74	1.0
Compound_6	Clc1c[nH]cc1c1cccc(c1N(=O)=O)Cl	0.72	1.0
Compound_7	[CH]1C=CC=C1	0.86	1.0
Compound_8	O=N(=O)c1ccc(o1)c1n[nH]c(=O)o1	0.16	0.0
Compound_9	NC(=NN=C(C=Cc1ccc(o1)N(=O)=O)C=Cc1ccc(o1)N(=O)=O)N	0.51	1.0
Compound_10	OC(=O)/C=C/c1cnc[nH]1	0.19	0.0
Compound_11	c1scnc1C#N	0.85	1.0
Compound_12	NCCC(=O)N[C@H](C(=O)[O-])Cc1c[n-]cn1	0.02	0.0
Compound_13	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.51	1.0
Compound_14	Clc1ncc(cc1Cl)C(Cl)(Cl)Cl	0.98	1.0
Compound_15	OC(=O)c1cc(O)c(c(c1)O)O	0.65	1.0
Compound_16	OC(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O	0.87	1.0
Compound_17	Nc1cc(Cl)c(c(c1)Cl)O	0.97	1.0
Compound_18	Ic1cc(I)c(c(c1)C(=O)O)I	0.97	1.0
Compound_19	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.6	1.0
Compound_20	Clc1c[nH]c(=O)cc1O	0.05	0.0
Compound_21	Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br	1.0	1.0
Compound_22	Clc1cc(N(=O)=O)c(c(c1Cl)Cl)Cl	0.54	1.0
Compound_23	O=N(=O)c1cc(c(c(c1Cl)N(=O)=O)Cl)C(F)(F)F	0.98	1.0
Compound_24	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@@H]2C[C@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl	0.89	1.0
Compound_25	ClC(C1=C(Cl)C(=O)OC1O)Cl	0.55	1.0
Compound_26	S=c1[nH][nH]c(=S)s1	0.69	1.0
Compound_27	Clc1ssc(=O)c1Cl	0.91	1.0
Compound_28	ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl	0.98	1.0
Compound_29	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_30	OC(=O)c1nc(Cl)c(c(c1Cl)Cl)Cl	0.79	1.0
Compound_31	C=CCOCC1CO1	0.89	1.0
Compound_32	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.23	0.0
Compound_33	C=CCOc1ccc(cc1Cl)CC(=O)O	0.93	1.0
Compound_34	OCC=C	0.99	1.0
Compound_35	C=CCN1CCc2c(CC1)nc(s2)N	0.0	0.0
Compound_36	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.02	0.0
Compound_37	C=CCN(CC=C)CC=C	0.24	0.0
Compound_38	ClCC=C	0.96	1.0
Compound_39	BrCC=C	0.94	1.0
Compound_40	C=CC1=CCCCC1	0.97	1.0
Compound_41	C=Cc1ccccn1	0.95	1.0
Compound_42	C=Cc1ccccc1	1.0	1.0
Compound_43	C=Cc1ccc(cc1)C=C	1.0	1.0
Compound_44	C=CC=O	0.98	1.0
Compound_45	C=CC(=O)OCCOCCOCCOCCOC(=O)C=C	0.99	1.0
Compound_46	C=CC(=O)OCCOCCOC(=O)C=C	0.99	1.0
Compound_47	OC(=O)CCC(=O)OCCOC(=O)C=C	0.6	1.0
Compound_48	C=CC(=O)OCCOC(=O)C=C	0.9	1.0