Index	SMILES	Probability	Label
Compound_1	OC(=O)C(C(OC(F)(F)F)(F)F)(F)F	0.9	1.0
Compound_2	Nc1ccc(cc1)c1ccc(cc1)F	0.95	1.0
Compound_3	Oc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.99	1.0
Compound_4	OC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_5	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_6	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.98	1.0
Compound_7	CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.95	1.0
Compound_8	FC(c1ccc(cc1)Cl)(F)F	0.87	1.0
Compound_9	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F)F)(F)F)F	0.79	1.0
Compound_10	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)C	0.46	0.0
Compound_11	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_12	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.92	1.0
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	CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)Cc1c(F)cccc1Cl	0.83	1.0
Compound_15	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.1	0.0
Compound_16	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)C1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_17	Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F	0.38	0.0
Compound_18	FC(C(C(C(C(=O)N)(F)F)(F)F)(F)F)F	0.67	1.0
Compound_19	O=N(=O)c1cc(ccc1Oc1ccc(cc1)N(=O)=O)C(F)(F)F	0.97	1.0
Compound_20	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.11	0.0
Compound_21	FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F	0.99	1.0
Compound_22	FC(C(C(F)(F)F)(O)O)C(C(F)(F)F)(O)O	0.32	0.0
Compound_23	OC(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_24	OCC(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F	0.69	1.0
Compound_25	NC(=N)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.06	0.0
Compound_26	FC(C(C([Si](C)(C)C)(F)F)(F)F)(F)F	0.96	1.0
Compound_27	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_28	OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.74	1.0
Compound_29	COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F	0.42	0.0
Compound_30	O=N(=O)c1cc(c(c(c1Cl)N(=O)=O)Cl)C(F)(F)F	0.98	1.0
Compound_31	CC[C@@H]1C[C@H](N(C(=O)C)Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2c(N1C(=O)OC(C)C)ccc(c2)C(F)(F)F	0.4	0.0
Compound_32	Clc1csc(c1)C(=O)c1c2cc(F)c(cc2n(c1O)C(=O)N)Cl	0.08	0.0
Compound_33	FC(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_34	COC(C(F)(F)F)(C(F)F)F	0.88	1.0
Compound_35	FC(C(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_36	O=C(C(C(C(F)(F)F)(F)F)(F)F)CC(=O)c1cccs1	0.87	1.0
Compound_37	C=CC(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_38	CC(C(C(F)(F)F)(F)F)O	0.61	1.0
Compound_39	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F	0.97	1.0
Compound_40	FC(C(COCC1OC1)(F)F)F	0.85	1.0
Compound_41	O=C(N(C)C)Nc1cccc(c1)C(F)(F)F	0.88	1.0
Compound_42	O=c1[nH]c(=O)n(cc1F)[C@H]1CCCO1	0.0	0.0
Compound_43	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.01	0.0
Compound_44	Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1	0.09	0.0
Compound_45	CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.96	1.0
Compound_46	CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F	0.04	0.0
Compound_47	OC(=O)CF	0.74	1.0
Compound_48	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_49	NC(=O)C(C(C(C(C(=O)N)(F)F)(F)F)(F)F)(F)F	0.37	0.0
Compound_50	OC(=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	1.0	1.0
Compound_51	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_52	CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C	0.32	0.0
Compound_53	O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.43	0.0
Compound_54	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC	0.23	0.0
Compound_55	O=C(Nc1cc(F)cc(c1)F)NN=C(c1ncccc1C(=O)O)C	0.02	0.0
Compound_56	CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C	0.08	0.0
Compound_57	CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.56	1.0
Compound_58	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	0.69	1.0
Compound_59	OCC(C(C(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)(F)F)(F)F)(F)F	0.96	1.0
Compound_60	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_61	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_62	C=CC(=O)OCC(C(C(C(COC(=O)C=C)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_63	FC(=O)C1(F)C(F)(F)C(F)(F)C(C(C1(F)F)(F)F)(F)F	0.88	1.0
Compound_64	OC(=O)C(OC(C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.86	1.0
Compound_65	NC(C(F)(F)F)(C(F)(F)F)O	0.13	0.0
Compound_66	ClC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.75	1.0
Compound_67	ClCc1c(F)cccc1Cl	0.86	1.0
Compound_68	Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F	0.92	1.0
Compound_69	COC(=O)C(C(OC(C(OC(=C(F)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.6	1.0
Compound_70	FCOC(C(F)(F)F)C(F)(F)F	0.98	1.0
Compound_71	Fc1ccc(cc1)C1(O)CCN(CC1)[C@@H]1COc2c([C@@H]1O)ccc(c2)O	0.04	0.0
Compound_72	ON=C(C1(CCOCC1)NS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)F)O	0.02	0.0
Compound_73	CN1CCN([C@H](C1)c1ccc(cc1)F)Cc1occ(c1)c1ccc2c(c1)oc(=O)[nH]2	0.0	0.0
Compound_74	Fc1ccc2c(c1)c(C)cn2NC(=O)c1cnc(nc1C)c1ccccn1	0.1	0.0
Compound_75	OC(=O)C(C(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)(F)F)(F)F	1.0	1.0
Compound_76	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_77	C[N+](CCCNS(=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)(C)C	0.24	0.0
Compound_78	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_79	OC(=O)C(C(C(C(=O)O)(F)F)(F)F)(F)F	0.87	1.0
Compound_80	OC(=O)C(C(C(=O)O)(F)F)(F)F	0.85	1.0
Compound_81	OC(=O)C(C(F)(F)F)(F)F	0.99	1.0
Compound_82	OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.65	1.0
Compound_83	O=C(C(F)(F)F)CC(=O)C(C(F)(F)F)(F)F	0.92	1.0
Compound_84	FC(C(C(I)(F)F)(F)F)(C(C(C(I)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_85	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.01	0.0
Compound_86	O=C(C1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1	0.08	0.0
Compound_87	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_88	Nc1cccc(c1)C(F)(F)F	0.92	1.0
Compound_89	FC(C(C(C(C(S(=O)(=O)Cl)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.97	1.0
Compound_90	CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F	0.83	1.0
Compound_91	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N	0.85	1.0
Compound_92	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C	0.08	0.0
Compound_93	C=CC(C(C(C(C(C(C(C(C=C)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_94	OC(=O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_95	CCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CC	0.37	0.0
Compound_96	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F	0.38	0.0
Compound_97	COc1ccc(cc1CN[C@H]1CCCN[C@H]1c1ccccc1)OC(F)(F)F	0.01	0.0
Compound_98	N#Cc1cccc(c1c1cc(ccc1F)c1cnc2n1ncc(n2)C(O)(C)C)F	0.84	1.0
Compound_99	F[C@H](c1ccccc1F)CO[C@@H]1CC[C@H](CC1)Nc1ncnc2c1cn[nH]2	0.29	0.0
Compound_100	CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC	0.57	1.0
Compound_101	FC(Oc1cc(ccc1OC(F)F)N(c1cccc(c1)C(=O)O)Cc1cccnc1)F	0.23	0.0
Compound_102	Fc1ccc(c(c1)Cl)C(=O)NS(=O)(=O)/C=C/c1ccccc1	0.86	1.0
Compound_103	Fc1ccc(c(c1)Br)C(=O)NS(=O)(=O)/C=C/c1cccs1	0.84	1.0
Compound_104	OP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.98	1.0
Compound_105	OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_106	FC(C(C(F)(F)F)(F)F)(N(C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F	0.25	0.0
Compound_107	FC(C(C(C(C(C(Br)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_108	OC(C(C(F)(F)F)(F)F)O	0.61	1.0
Compound_109	ICCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_110	OC(=O)C(C(C(C(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)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_111	FC(C(C(C(COC(=O)C(=C)C)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_112	ICCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_113	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCC(C(=O)O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.56	1.0
Compound_114	Oc1ccc(cc1)C(=C(c1ccccc1)CC(F)(F)F)c1ccc(cc1)O	0.87	1.0
Compound_115	FCCOC(=O)C1Cc2cc(O)ccc2C2C1[C@@H]1CC[C@@H]([C@]1(CC2)C)O	0.21	0.0
Compound_116	FCCOC(=O)C1C[C@@H]([C@@]2([C@@H]1[C@@H]1CCc3c([C@H]1CC2)ccc(c3)O)C)O	0.17	0.0
Compound_117	Oc1ccc(cc1)c1nn2c(c1c1ccc(cc1)O)nc(cc2C(F)(F)F)C(F)(F)F	0.25	0.0
Compound_118	Oc1ccc(cc1)C1=C(c2ccc(cc2)F)c2c(C1)cc(cc2)O	0.87	1.0
Compound_119	Oc1cc(O)c2c(c1)ncn(c2=O)c1ccc(c(c1)F)O	0.02	0.0
Compound_120	Oc1ccc(c(c1)F)n1cnc2c(c1=O)c(O)cc(c2)O	0.01	0.0
Compound_121	Oc1cc(O)c2c(c1)ncn(c2=S)c1ccc(c(c1)F)O	0.1	0.0
Compound_122	Oc1ccc(cc1)c1nn2c(c1c1ccc(cc1)OCCN1CCCCC1)nc(cc2C(F)(F)F)C(F)(F)F	0.03	0.0
Compound_123	CN(CCOc1ccc(cc1)c1c(nn2c1nc(cc2C(F)(F)F)C(F)(F)F)c1ccc(cc1)O)C	0.03	0.0
Compound_124	Oc1ccc(cc1)c1[nH]c(nc1c1ccccc1)C(F)(F)F	0.31	0.0
Compound_125	CC[C@]12CCC(=O)C(=C2c2c(C1)c1c(F)n[nH]c1cc2)C(F)(F)F	0.13	0.0
Compound_126	CC[C@]12CCC(=O)C(=C2c2c(C1)c1nn[nH]c1cc2)C(F)(F)F	0.08	0.0
Compound_127	CC[C@@]12CCC(=O)C(=C1c1c(C2=O)c2cn[nH]c2cc1)C(F)(F)F	0.14	0.0
Compound_128	ON=Cc1ccc(c(c1O)Cl)c1ccc(c(c1)F)O	0.22	0.0
Compound_129	Oc1ccc(c(c1)F)[C@H]1CC[C@]2([C@H](C1)CC[C@@H]2O)C	0.65	1.0
Compound_130	Oc1ccc(cc1)[C@@]1(C)COc2c([C@H]1CCCCCCCCCNS(=O)(=O)NCCCC(C(F)(F)F)(F)F)ccc(c2)O	0.39	0.0
Compound_131	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCCNS(=O)(=O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.34	0.0
Compound_132	Oc1ccc2c(c1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)CCCCCCCCC(C(=O)O)CCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.38	0.0
Compound_133	ON=Cc1c(O)ccc(c1Cl)c1ccc(c(c1)F)O	0.31	0.0