Index	SMILES	Probability	Label
Compound_1	CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1cc[nH]2	0.37	0.0
Compound_2	OC(=O)C(Oc1ccc(cc1C)Oc1cc(CNC(=O)c2ccc(cc2F)C(F)(F)F)ccc1C)(C)C	0.13	0.0
Compound_3	C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(Cl)cnc1c1ccc(cc1)C(F)(F)F	0.05	0.0
Compound_4	OC(=O)COc1ccc(cc1C)SC(c1ccc(cc1)c1ccccc1)Cc1c(F)cccc1Cl	0.72	1.0
Compound_5	COc1ccc(cc1)c1ncc(n1Cc1ccccc1OCCCC(CC(=O)O)C)C	0.02	0.0
Compound_6	Clc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cc(cc2)Cl	0.4	0.0
Compound_7	Clc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2O	0.22	0.0
Compound_8	OC(=O)COc1ccc(cc1C)OCc1nc(c(s1)c1ccc(cc1)OC(F)(F)F)c1ccc(cc1)OC(C)C	0.4	0.0
Compound_9	CCc1ccc(c(c1)c1cocn1)O[C@@H](CCOc1ccc(c(c1)C)CCC(=O)O)C	0.16	0.0
Compound_10	OC(=O)COc1ccc(cc1C)OCc1oc(nc1C)c1ccc(cc1)C(F)(F)F	0.12	0.0
Compound_11	OC(=O)C(Oc1ccc(cc1C)SCc1snc(n1)c1ccc(c(c1)Cl)C)(C)C	0.58	1.0
Compound_12	C[C@@H](CC(=O)O)CCCOc1ccccc1Cn1c(ncc1C(F)(F)F)c1ccc(cc1)C(F)(F)F	0.02	0.0
Compound_13	OC(=O)COc1ccc(cc1C)SC(c1ccc(cc1)c1cccc(c1)C(F)(F)F)Cc1ccccc1	0.69	1.0
Compound_14	Brc1ccc(c(c1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2)C(=O)O	0.36	0.0
Compound_15	CCc1ccc(c(c1)C(=O)c1ccccc1)OC(CCOc1ccc(c(c1)C)CCC(=O)O)C	0.84	1.0
Compound_16	OC(=O)COc1ccc(cc1C)SCC(=C(F)F)COc1ccc(cc1)C(F)(F)F	0.76	1.0
Compound_17	OC(=O)COc1ccc(cc1C)C(=NOCc1sc(nc1C)c1ccc(cc1)C(F)(F)F)C	0.22	0.0
Compound_18	OC(=O)CC/C(=C/COc1ccccc1Cc1c(C)[nH]nc1c1ccc(cc1)c1ccco1)/C	0.04	0.0
Compound_19	CC#CCOc1cc(ccc1Sc1ccc(c2c1CCCC2)OCC(=O)O)COc1ccc(cc1)C(F)(F)F	0.68	1.0
Compound_20	OC(=O)COc1ccc(cc1C)SC(c1sc(nc1C)c1ccc(cc1)C(F)(F)F)Cc1ccc(cc1F)F	0.57	1.0
Compound_21	CCc1ccc(cc1)c1nccc(n1)N(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)C	0.06	0.0
Compound_22	CCCCN(S(=O)(=O)c1ccc(c(c1C)C)OC(C(=O)O)C)c1cccc(c1Cl)c1ccc(cc1)Cl	0.86	1.0
Compound_23	OC(=O)C(Oc1ccc(cc1C)[Se]Cc1sc(nc1C)c1ccc(cc1)C(F)(F)F)(C)C	0.81	1.0
Compound_24	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(cc1)C(F)(F)F	0.14	0.0
Compound_25	CCc1cc(ccc1C(=O)NCc1cccc(c1)Oc1ccc(c(c1)C)OC(C(=O)O)(C)C)C(F)(F)F	0.15	0.0
Compound_26	COCO[C@@H](COc1ccc(cc1)C(F)(F)F)CSc1ccc(c(c1)C)OCC(=O)O	0.67	1.0
Compound_27	Clc1ccc(cc1F)c1ncc(n1Cc1ccccc1OCCCCC(C(=O)O)(C)C)C	0.04	0.0
Compound_28	CCC(C(=O)O)Oc1ccc(cc1C)[Se]Cc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F	0.59	1.0
Compound_29	OC(=O)COc1ccc(cc1C)SC(c1ccc(nc1)c1ccc(cc1)C(F)(F)F)Cc1cc(F)c(c(c1)F)F	0.37	0.0
Compound_30	OC(=O)COc1ccc(cc1C)CN1CCc2c(C1C(=O)Nc1ccc(cc1Cl)Cl)cccc2	0.02	0.0
Compound_31	OC(=O)COc1ccc(cc1C)OCc1nc(c(s1)c1ccc(cc1)OC(F)(F)F)c1ccc2c(c1)OCCO2	0.3	0.0
Compound_32	OC(=O)C[C@@H]1CCc2c1ccc(c2)OCCCOc1ccc2c(c1C)onc2C	0.23	0.0
Compound_33	OC(=O)CC/C(=C/COc1ccccc1CN(C(=O)c1ccc(c(c1)F)c1ccco1)C)/C	0.1	0.0
Compound_34	OC(=O)Cc1coc2c1ccc(c2)OCc1noc(c1)c1ccc(cc1)Cl	0.2	0.0
Compound_35	OC(=O)CC/C(=C/COc1ccccc1CN(C(=O)c1ccc(cc1)c1ccc(o1)C)C)/C	0.08	0.0
Compound_36	OC(=O)C(Oc1ccc(cc1C)OCc1snc(n1)c1ccc(c(c1)F)C(F)(F)F)(C)C	0.32	0.0
Compound_37	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F	0.38	0.0
Compound_38	Fc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2	0.23	0.0
Compound_39	COc1ccc(cc1)c1nc(sc1c1cccc(c1)C(F)(F)F)COc1ccc(c(c1)C)OCC(=O)O	0.29	0.0
Compound_40	OC(=O)Cc1csc2c1c(Cl)cc(c2)OCc1sc(nc1C)c1ccc(cc1)C(F)(F)F	0.74	1.0
Compound_41	COc1ccc(cc1)c1nc(sc1c1ccc(cc1)OC(F)(F)F)COc1ccc(c(c1)C)OCC(=O)O	0.29	0.0
Compound_42	CCC(C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)OC	0.15	0.0
Compound_43	CCc1ccc(c(c1)c1ccncc1)O[C@@H](CCOc1ccc(c(c1)C)CCC(=O)O)C	0.13	0.0
Compound_44	OC(=O)COc1ccc(cc1C)OCc1sc(c(n1)c1cncnc1)c1ccc(cc1)OC(F)(F)F	0.06	0.0
Compound_45	OC(=O)COc1ccc(cc1C)SC(c1ccc(cc1)c1cccc(c1)C(F)(F)F)Cc1c(F)cccc1C(F)(F)F	0.76	1.0
Compound_46	N#Cc1ccc(cc1)c1ncc(n1Cc1ccccc1OCCC[C@H](CC(=O)O)C)C	0.01	0.0
Compound_47	OC(=O)C[C@@H]1CCc2c1ccc(c2)OCCCOc1ccc2c(c1)ccn2C	0.08	0.0
Compound_48	OC(=O)COc1ccc(cc1C)SCc1oc(nc1C)c1ccc(cc1)C(F)(F)F	0.39	0.0
Compound_49	CCc1ccc(cc1)c1ncc(c(n1)N(CCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)C)C	0.02	0.0
Compound_50	OC(=O)COc1ccc(cc1C)OCc1nc(c(s1)c1ccc(cc1)c1ccccc1)c1ccc(cc1)N1CCOCC1	0.26	0.0
Compound_51	COc1ccc(cn1)c1nc(oc1c1ccc(cc1)OC(F)(F)F)COc1ccc(c(c1)C)OCC(=O)O	0.06	0.0
Compound_52	OC(=O)CCCCCOc1ccccc1CN(C(=O)c1ccc(cc1)c1ccco1)C1CC1	0.03	0.0
Compound_53	COc1ccc2c(c1)CCN(C2)S(=O)(=O)c1cccc(c1)C(=O)Nc1ccc(cc1C(=O)O)Cl	0.35	0.0
Compound_54	OC(=O)C[C@@H]1CCc2c1ccc(c2)OCCCN(c1nc(ncc1C)c1ccc(cc1)Cl)C	0.08	0.0
Compound_55	Clc1ccc(c(c1)C(=O)O)NC(=O)c1cccc(c1)S(=O)(=O)N1CCc2c(C1)cccc2	0.17	0.0
Compound_56	CCCc1cc(ccc1OCCCOc1ccc2c(c1)CC[C@H]2CC(=O)O)c1sc(c(n1)CO)C(=O)O	0.2	0.0
Compound_57	OC(=O)COc1ccc(cc1C)CN1Cc2ccccc2CC1C(=O)Nc1ccc(cc1Cl)Cl	0.03	0.0