Index	SMILES	Probability	Label
Compound_1	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCC(C(=O)O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.56	1.0
Compound_2	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCCC(C(=O)O)CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)ccc(c2)O	0.57	1.0
Compound_3	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCCC(C(=O)O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.56	1.0
Compound_4	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCCC(C(=O)O)CCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)ccc(c2)O	0.57	1.0
Compound_5	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCC(C(=O)O)CCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)ccc(c2)O	0.57	1.0
Compound_6	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCC(C(=O)O)CCCCC(C(F)(F)F)(F)F)ccc(c2)O	0.56	1.0
Compound_7	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCC[S@@](=O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.75	1.0
Compound_8	Oc1ccc(cc1)[C@@]1(C)CSc2c([C@H]1CCCCCCCCCCC(C(=O)O)CCCC(C(F)(F)F)(F)F)ccc(c2)O	0.56	1.0
Compound_9	Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)OCCN1CCCC1)C(=O)C(F)(F)F	0.05	0.0
Compound_10	OCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.92	1.0
Compound_11	OS(=O)(=O)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.71	1.0
Compound_12	C=CC(=O)OCC(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_13	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F	0.84	1.0
Compound_14	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C	0.98	1.0
Compound_15	C[Si](CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)Cl	0.99	1.0
Compound_16	Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.04	0.0
Compound_17	COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC	0.46	0.0
Compound_18	CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.11	0.0
Compound_19	OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F	0.75	1.0
Compound_20	FC(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(CC1OC1)F	0.77	1.0
Compound_21	ClC(=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	0.95	1.0
Compound_22	OCC(OC(C(OC(C(OC(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.69	1.0
Compound_23	O=Cc1ccc(cc1)F	0.98	1.0
Compound_24	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C	0.01	0.0
Compound_25	OC(=O)CF	0.74	1.0
Compound_26	CCOC(=O)COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.95	1.0
Compound_27	Brc1cc(Br)c(c(c1)C(=O)Nc1cccc(c1)C(F)(F)F)O	0.35	0.0
Compound_28	FC(OCCOS(=O)(=O)C(F)(F)F)(F)F	0.81	1.0
Compound_29	Fc1ccc(c(c1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C)F	0.64	1.0
Compound_30	Brc1ccc(c(c1)F)Cn1c(=O)c2ccc(cc2n(c1=O)CC(=O)O)Cl	0.02	0.0
Compound_31	CCn1nc(cc1C1CCN(CC1)C[C@H]1C[C@@H](C[C@@H]1c1cccc(c1)F)N(C(C(=O)O)C(C)C)C)Cc1ccccc1	0.01	0.0
Compound_32	NCc1cccc(c1)C1CCN(CC1)C(=O)c1ccc(o1)C#Cc1ccccc1F	0.05	0.0
Compound_33	Fc1cc(F)c(c(c1)Cl)Nc1cc2c(=O)c(cn(c2cc1Cl)c1ccccc1C(=O)O)C(=O)O	0.08	0.0
Compound_34	Fc1ccc(c(c1)F)Oc1cc(=O)n(c2c1cnc(n2)NCC(O)(C)C)C	0.01	0.0
Compound_35	FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)F	0.22	0.0
Compound_36	FC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.87	1.0
Compound_37	NC(=O)C(C(F)(F)F)(F)F	0.52	1.0
Compound_38	OCC(C(C(C(F)F)(F)F)(F)F)(F)F	0.9	1.0
Compound_39	ClC(=O)C(C(C(C(=O)Cl)(F)F)(F)F)(F)F	0.85	1.0
Compound_40	OC(=O)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	0.79	1.0
Compound_41	C=CC(=O)OCC(C(F)F)(F)F	0.99	1.0
Compound_42	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl	0.06	0.0
Compound_43	COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F	0.02	0.0
Compound_44	CCNS(=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	0.9	1.0
Compound_45	COC(=O)N(C(=O)N1CO[C@@]2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	0.04	0.0
Compound_46	CCCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CCC	0.12	0.0
Compound_47	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_48	CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C	0.89	1.0
Compound_49	OC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_50	FC(C(C(F)(F)F)(F)F)(CC1OC1)F	0.9	1.0
Compound_51	NCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.69	1.0
Compound_52	OCCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_53	OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O	0.65	1.0
Compound_54	Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl	0.94	1.0
Compound_55	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.03	0.0
Compound_56	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.76	1.0
Compound_57	FC1(F)C(F)(F)C(F)(F)C(C2(C1(F)C1(F)C(F)(F)C(F)(F)C(C(C1(F)C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F	0.91	1.0
Compound_58	N#Cc1ccc(cc1C(F)(F)F)N(CC(F)(F)F)CC(=O)N	0.06	0.0
Compound_59	Fc1ccc2c(c1)cc(n2Cc1cccc(c1)F)C(=O)Nc1ccc2c(c1)cc[nH]2	0.18	0.0
Compound_60	ICCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_61	OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_62	CNS(=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	0.96	1.0
Compound_63	C=CC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_64	CCO[Si](OCC)(OCC)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_65	OP(=O)(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O	0.95	1.0
Compound_66	Fc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_67	OC(=O)C[C@H](C[C@H](/C=C/c1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O	0.06	0.0
Compound_68	N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C	0.03	0.0
Compound_69	O=N(=O)c1cc(ccc1Cl)C(F)(F)F	0.96	1.0
Compound_70	N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F	0.94	1.0
Compound_71	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_72	CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1	0.05	0.0
Compound_73	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	0.93	1.0
Compound_74	CCCCCOC(=O)COc1cc(c(cc1Cl)F)N1C(=O)C2=C(C1=O)CCCC2	0.12	0.0
Compound_75	COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F	0.09	0.0
Compound_76	FC(C(C(Br)(F)F)(F)F)(C(C(C(Br)(F)F)(F)F)(F)F)F	0.99	1.0
Compound_77	SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_78	CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1	0.04	0.0
Compound_79	OC(=O)COc1nc(F)c(c(c1Cl)N)Cl	0.04	0.0
Compound_80	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	0.99	1.0
Compound_81	OC(=O)C(OC(C(OC(C(=O)O)(F)F)(F)F)(F)F)(F)F	0.68	1.0
Compound_82	OC(=O)c1cccc(c1)C(F)(F)F	0.79	1.0
Compound_83	Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	0.94	1.0
Compound_84	CCCCCCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_85	Nc1ccc2c(c1N=Nc1ccccc1C(F)(F)F)c(O)cc(c2)S(=O)(=O)O	0.99	1.0
Compound_86	Fc1ccc(cc1)CC1CCN(CC1)CCS(=O)c1ccc2c(c1)oc(=O)[nH]2	0.03	0.0
Compound_87	Fc1ccc(cc1)Oc1ncccc1C(=O)NCc1ccc(cc1)C(O)(C)C	0.03	0.0
Compound_88	Fc1ccc(cc1)Oc1cccc(c1)O[C@H]1C=C[C@H](C1)N(C(=O)N)O	0.07	0.0
Compound_89	NC(=O)Cn1c(=O)cc(c2c1cc(F)cc2)CCN1CCN(CC1)c1nccc2c1ccs2	0.0	0.0
Compound_90	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C	0.02	0.0
Compound_91	ICCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_92	NC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.49	0.0
Compound_93	OC(=O)CCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_94	CCOC(=O)CC(=O)C(C(F)(F)F)(F)F	0.95	1.0
Compound_95	OC(=O)C=C(C(F)(F)F)C(F)(F)F	0.84	1.0
Compound_96	FC(C(C(I)(F)F)(F)F)(C(I)(F)F)F	0.99	1.0
Compound_97	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.03	0.0
Compound_98	O=C(C(F)(F)F)Nc1ccc2c(c1)Cc1c2cccc1	0.54	1.0
Compound_99	OCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CC=C2[C@]1(C)C=CC(=O)C2)F	0.1	0.0
Compound_100	CCCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC	0.8	1.0
Compound_101	Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C	0.96	1.0
Compound_102	OC(=O)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	1.0	1.0
Compound_103	OC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_104	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_105	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F	0.9	1.0
Compound_106	FC(C(C(C(C(C(COS(=O)(=O)c1ccc(cc1)C)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.97	1.0
Compound_107	O=C1NC(C(=O)N1c1ccc(c(c1)C(F)(F)F)N(=O)=O)(C)C	0.01	0.0
Compound_108	CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.11	0.0
Compound_109	COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F	0.11	0.0
Compound_110	CCOC(=O)COc1cc(c(cc1Cl)F)n1ncc(c(c1=O)C)C(F)(F)F	0.04	0.0
Compound_111	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_112	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_113	FC(COS(=O)(=O)C(F)(F)F)F	0.96	1.0
Compound_114	OC(=O)C(OC(C(OC(F)(F)F)(F)F)(F)F)(F)F	0.86	1.0
Compound_115	OC(=O)C(C(C(C(C(C(C(C(Cl)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_116	FC(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_117	FC(COC(OCC(F)(F)F)OCC(F)(F)F)(F)F	0.94	1.0
Compound_118	OCC(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.93	1.0
Compound_119	N#Cc1ccc(cc1)CC(=O)c1cccc(c1)C(F)(F)F	0.74	1.0
Compound_120	Fc1c(F)c(F)c(c(c1F)Br)F	0.94	1.0
Compound_121	ON=C(C1(CCCC1)N(S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)F)CCC(=O)O)O	0.11	0.0
Compound_122	N#C[C@@H]1CC(CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1)(F)F	0.02	0.0
Compound_123	O=C(c1cccc(c1Cl)C(F)(F)F)N[C@@H](c1ccccc1)[C@@H]1CCCCN1	0.01	0.0
Compound_124	O=C(C(=C)C)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_125	OC(=O)C(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)(F)F	1.0	1.0
Compound_126	OCC(C(C(CO)(F)F)(F)F)(F)F	0.85	1.0
Compound_127	OP(=O)(CCC(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	0.95	1.0