Index	SMILES	Probability	Label
Compound_1	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_2	Clc1c(Cl)ccc(c1Cl)c1cc(Cl)c(c(c1)Cl)O	1.0	1.0
Compound_3	Brc1c(Br)ccc(c1Br)c1cc(Br)c(c(c1)Br)Br	1.0	1.0
Compound_4	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	1.0	1.0
Compound_5	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.85	1.0
Compound_6	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.69	1.0
Compound_7	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.76	1.0
Compound_8	Clc1c(Cl)cccc1Cl	0.14	0.0
Compound_9	Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl	1.0	1.0
Compound_10	NC(=O)c1c(Cl)cccc1Cl	0.63	1.0
Compound_11	N#Cc1c(Cl)cccc1Cl	0.98	1.0
Compound_12	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl	0.99	1.0
Compound_13	Clc1ccn(=O)cc1	0.85	1.0
Compound_14	O=n1ccc(cc1)N(=O)=O	0.96	1.0
Compound_15	Nc1ncc(s1)N(=O)=O	0.93	1.0
Compound_16	O=N(=O)c1ccc(o1)c1n[nH]c(=O)o1	0.16	0.0
Compound_17	Nc1nnc(o1)c1ccc(o1)N(=O)=O	0.52	1.0
Compound_18	NC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.29	0.0
Compound_19	OC(=O)/C=C/c1cnc[nH]1	0.19	0.0
Compound_20	c1scnc1C#N	0.85	1.0
Compound_21	Clc1ncc(cc1Cl)C(Cl)(Cl)Cl	0.98	1.0
Compound_22	Nc1cc(Cl)cc(c1)Cl	0.92	1.0
Compound_23	Clc1cc(Cl)cc(c1)Cl	0.94	1.0
Compound_24	Brc1cc(Br)cc(c1)Br	0.99	1.0
Compound_25	Ic1cc(I)c(c(c1)I)O	0.95	1.0
Compound_26	Nc1cc(Cl)c(c(c1)Cl)O	0.97	1.0
Compound_27	Clc1cc(Cl)c(c(c1)Cl)O	0.68	1.0
Compound_28	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.06	0.0
Compound_29	Nc1cc(Cl)c(c(c1)Cl)N	0.97	1.0
Compound_30	Ic1cc(I)c(c(c1)C(=O)O)I	0.97	1.0
Compound_31	Brc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_32	Clc1[nH]c(=O)c(cc1Cl)Cl	0.2	0.0
Compound_33	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.6	1.0
Compound_34	Clc1c[nH]c(=O)cc1O	0.05	0.0
Compound_35	Clc1cc(Cl)c(cc1O)Cl	0.9	1.0
Compound_36	Clc1cc(Cl)c(cc1Cl)Cl	0.77	1.0
Compound_37	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_38	O=N(=O)c1cc(O)c(cc1Cl)N	0.93	1.0
Compound_39	Oc1c(Cl)cc(c(c1Cl)Cl)Cl	0.58	1.0
Compound_40	Clc1cc(Cl)c(c(c1Cl)Cl)Cl	0.24	0.0
Compound_41	Clc1cc(N(=O)=O)c(c(c1Cl)Cl)Cl	0.52	1.0
Compound_42	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.2	0.0
Compound_43	BrCC(Cc1c(Br)cc(c(c1Br)Oc1c(Br)cc(c(c1Br)CC(CBr)Br)Br)Br)Br	0.98	1.0
Compound_44	O=N(=O)c1cc(c(c(c1Cl)N(=O)=O)Cl)C(F)(F)F	0.98	1.0
Compound_45	Oc1cccc(c1)C[C@@H]1C(=O)OC[C@H]1Cc1cccc(c1)O	0.94	1.0
Compound_46	O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1OS(=O)(=O)O)OS(=O)(=O)O)O	0.04	0.0
Compound_47	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N	0.0	0.0
Compound_48	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl	0.97	1.0
Compound_49	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	0.91	1.0
Compound_50	O=S1OC[C@@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_51	Cl[C@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_52	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	0.91	1.0
Compound_53	C1CC=CCCC=C1	0.96	1.0
Compound_54	OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.38	0.0
Compound_55	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_56	ClC(C1=C(Cl)C(=O)OC1O)Cl	0.55	1.0
Compound_57	S=c1[nH][nH]c(=S)s1	0.69	1.0
Compound_58	O=c1[nH]c(=O)[nH]c(=O)[nH]1	0.03	0.0
Compound_59	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.97	1.0
Compound_60	Nc1[nH][nH]c(=S)n1	0.77	1.0
Compound_61	Nc1nc(N)nc(n1)N	0.97	1.0
Compound_62	Clc1nc(Cl)nc(n1)Cl	0.98	1.0
Compound_63	Clc1ssc(=O)c1Cl	0.91	1.0
Compound_64	Brc1c(Br)c(Br)c2c(c1Br)n[nH]n2	0.78	1.0
Compound_65	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.89	1.0
Compound_66	ClC1=C(Cl)C(=O)C(=C(C1=O)Cl)Cl	0.98	1.0
Compound_67	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_68	OC(=O)c1nc(Cl)c(c(c1Cl)Cl)Cl	0.79	1.0
Compound_69	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.51	1.0
Compound_70	Clc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_71	Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl	0.17	0.0
Compound_72	ClC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)Cl	0.97	1.0
Compound_73	C=O	0.99	1.0
Compound_74	ClCCOC=C	0.93	1.0
Compound_75	C=CN1CCCC1=O	0.04	0.0
Compound_76	C=CCSSSCC=C	0.07	0.0
Compound_77	C=CCOCC1CO1	0.89	1.0
Compound_78	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.23	0.0
Compound_79	C=CCOc1c(Br)cc(cc1Br)Br	0.95	1.0
Compound_80	C=CCOC(=O)c1cc(ccc1C(=O)OCC=C)C(=O)OCC=C	0.98	1.0
Compound_81	OCC=C	0.99	1.0
Compound_82	NC(=S)NCC=C	0.48	0.0
Compound_83	C=CCN1CCc2c(CC1)nc(s2)N	0.0	0.0
Compound_84	C=CCN=C=S	0.51	1.0
Compound_85	ClCC=C	0.96	1.0
Compound_86	C=CCCCCCCCCC(=O)O	0.44	0.0
Compound_87	C=CCc1ccccc1O	0.98	1.0
Compound_88	BrCC=C	0.94	1.0
Compound_89	C=CC1=CCCCC1	0.97	1.0
Compound_90	C=Cc1ccncc1	0.96	1.0
Compound_91	C=Cc1ccccn1	0.95	1.0
Compound_92	C=Cc1ccccc1C=C	0.98	1.0
Compound_93	C=Cc1ccccc1	1.0	1.0
Compound_94	C=Cc1ccc(cc1)C=C	1.0	1.0
Compound_95	C=CC=O	0.98	1.0
Compound_96	C=CC=C	1.0	1.0
Compound_97	OCCOC(=O)C=C	0.97	1.0
Compound_98	C=CC(=O)OCCC#N	0.98	1.0
Compound_99	C=CC(=O)OCC(COC(=O)C=C)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CO	0.83	1.0
Compound_100	C=CC(=O)NCNC(=O)C=C	0.79	1.0