Index	SMILES	Probability	Label
Compound_1	O=C(C(=C)C)OCC(C(C(F)(F)F)(F)F)(F)F	0.99	1.0
Compound_2	O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)C(C)(C)C	0.96	1.0
Compound_3	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CC1CO1)F	0.84	1.0
Compound_4	FC(C(C(C(F)(F)F)(F)F)(F)F)(CCS(=O)(=O)O)F	0.7	1.0
Compound_5	ClC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.58	1.0
Compound_6	FC(=C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F	0.88	1.0
Compound_7	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC	0.88	1.0
Compound_8	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O	0.9	1.0
Compound_9	O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.02	0.0
Compound_10	CO[Si](CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OC)C	0.99	1.0
Compound_11	O=N(=O)c1ccccc1C(F)(F)F	0.99	1.0
Compound_12	Fc1ccc(cc1)Br	1.0	1.0
Compound_13	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.14	0.0
Compound_14	CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC	0.13	0.0
Compound_15	Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F	0.92	1.0
Compound_16	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_17	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl	0.5	0.0
Compound_18	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.06	0.0
Compound_19	CN([Si](C)(C)C)C(=O)C(C(C(F)(F)F)(F)F)(F)F	0.96	1.0
Compound_20	OC(=O)C=CC(C(F)(F)F)(C(F)(F)F)F	0.91	1.0
Compound_21	OCC(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.83	1.0
Compound_22	O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F	0.59	1.0
Compound_23	COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C	0.01	0.0
Compound_24	OC[C@@H]1[C@H](O)CCN1c1ncc(c(c1)c1ccc(cc1C)F)N(C(=O)C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(C)C)C	0.01	0.0
Compound_25	OC(=O)C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F	0.88	1.0
Compound_26	ICC(C(C(F)(F)F)(F)F)(F)F	0.96	1.0
Compound_27	OCC(C(C(F)(F)F)(F)F)(F)F	0.91	1.0
Compound_28	OC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.99	1.0
Compound_29	NCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.7	1.0
Compound_30	Cl[Si](CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)Cl	1.0	1.0
Compound_31	FC(C(C(C(C(S(=O)(=O)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_32	Clc1ccc(cc1Cl)C(F)(F)F	0.68	1.0
Compound_33	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_34	O=C(C1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C	0.18	0.0
Compound_35	CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C	0.14	0.0
Compound_36	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_37	O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1	0.53	1.0
Compound_38	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.7	1.0
Compound_39	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_40	OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.94	1.0
Compound_41	OC(=O)C(OC(C(OC(C(OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.9	1.0
Compound_42	NCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.73	1.0
Compound_43	FC(C(F)(F)F)(CNCC(C(F)(F)F)(F)F)F	0.71	1.0
Compound_44	OCCCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_45	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F	0.62	1.0
Compound_46	CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C	0.96	1.0
Compound_47	COC(=O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_48	OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_49	FC(C(=NOCC1OCCO1)c1ccc(cc1)Cl)(F)F	0.23	0.0
Compound_50	FC(COCC(F)(F)F)(F)F	0.89	1.0
Compound_51	Fc1ccc(cc1)Cn1c(nc2c1cccc2)N1CCC(CC1)N(c1[nH]ccc(=O)n1)C	0.01	0.0
Compound_52	FC(C(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_53	O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.87	1.0
Compound_54	Fc1ccc2c(c1)nc(s2)COc1ccc2c(c1)[C@H](O)[C@@H](CO2)Cc1cccc(c1)C(=O)O	0.28	0.0
Compound_55	OCC(n1cnc(c1c1ccnc(n1)Oc1ccccc1)c1ccc(cc1)F)CO	0.06	0.0
Compound_56	Fc1ccc(c(c1)c1cccc(c1)c1[nH]nc(n1)C(=O)N)OCC(C(F)(F)F)(F)F	0.15	0.0
Compound_57	O=C(Nc1cc(F)ccc1N1CCC(CC1)C(=O)O)NC(=O)c1cc(F)c(cc1Cl)F	0.02	0.0
Compound_58	Nc1ccc(c(c1)N(=O)=O)F	0.88	1.0
Compound_59	C=CC(=O)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_60	FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_61	C=CC(=O)OCC(C(C(COC(=O)C=C)(F)F)(F)F)(F)F	0.98	1.0
Compound_62	FC(C(C(C(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_63	O=C(C(=C)C)OCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_64	C=CC(=O)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_65	FC1CC(C(C1(F)F)(F)F)(F)F	0.87	1.0
Compound_66	FC(C(C(C(=O)O)(F)F)(F)F)F	0.97	1.0
Compound_67	NC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.56	1.0
Compound_68	CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F	0.07	0.0
Compound_69	COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.9	1.0
Compound_70	OCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC	0.43	0.0
Compound_71	C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C	0.74	1.0
Compound_72	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	0.33	0.0
Compound_73	OCCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_74	NCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.67	1.0
Compound_75	OCCCC(C(C(F)(F)F)(F)F)(F)F	0.94	1.0
Compound_76	O=C(C(=C)C)OCCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_77	FC(COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_78	NC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.53	1.0
Compound_79	N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F	0.12	0.0
Compound_80	N#Cc1c([nH]c(c1Br)C(F)(F)F)c1ccc(cc1)Cl	0.96	1.0
Compound_81	CC(OC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C)C	0.81	1.0
Compound_82	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F	0.19	0.0
Compound_83	O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1	0.01	0.0
Compound_84	CNCc1cc(F)ccc1Oc1ccc(c(c1)Cl)Cl	0.65	1.0
Compound_85	CC(C(=O)O)Oc1ccc(c(c1)F)CNC(=O)c1cccnc1Oc1ccc2c(c1)OCO2	0.07	0.0
Compound_86	CNS(=O)(=O)c1cc(c(cc1F)Cl)C(=O)N1CCC(CC1)(CCN1C2CCC1CC(C2)n1c(C)nc2c1cccc2)c1cccc(c1)F	0.03	0.0
Compound_87	CCc1cc(SCc2sc(nc2CN2CCN(CC2)c2ccc(cc2)OC)c2ccc(cc2)C(F)(F)F)ccc1OCC(=O)O	0.18	0.0
Compound_88	Fc1ccc(cc1)C(=O)N[C@H]1c2cc(ccc2OC([C@@H]1O)(C)C)C(=O)C	0.61	1.0
Compound_89	COc1cccc(c1OC)[C@@H](C1CCN(CC1)CCc1ccc(cc1)F)O	0.02	0.0
Compound_90	Cc1ccc2c(c1)c(c1ccc(cc1)Cl)c(o2)CN(C(=O)Nc1c(F)cc(cc1F)F)Cc1ccccc1	0.23	0.0
Compound_91	COc1ccc(cc1)n1nc(cc1c1ccc(cc1)S(=O)C)C(F)F	0.8	1.0
Compound_92	OC(=O)C(C(C(OC(F)(F)F)(F)F)(F)F)(F)F	0.96	1.0
Compound_93	OC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_94	OC(=O)C(C(C(OC(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F	0.95	1.0
Compound_95	OS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.65	1.0
Compound_96	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F	0.98	1.0