Index	SMILES	Probability	Label
Compound_1	OC(=O)C=C(C=CC1(CC1)c1ccc2c(c1)C(C)(C)CCC2(C)C)C	0.48	0.0
Compound_2	Clc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C(F)F)Cl	0.67	1.0
Compound_3	OC(=O)c1ccc(cc1)C1(OCCS1)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.57	1.0
Compound_4	CCCOc1cc2c(cc1C1CCCc3c1cc(o3)/C=C/C(=O)O)C(C)(C)CCC2(C)C	0.83	1.0
Compound_5	COc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C(F)(F)F)F	0.42	0.0
Compound_6	FC(Oc1cc(ccc1F)n1nnc(c1)COc1[nH]cc(c(=N)n1)C)F	0.01	0.0
Compound_7	C/C(=C/C=CC(=CC(=O)O)C)/C=C/1\CCCC(=C1C(C)C)C1CC1	0.08	0.0
Compound_8	Fc1cnc(nc1C)OCc1nnn(c1)c1ccc(c(c1)C(F)(F)C)F	0.49	0.0
Compound_9	Cc1ccnc(n1)OCc1nnn(c1)c1cccc(c1)C(F)(F)C	0.51	1.0
Compound_10	CCOCc1ccnc(n1)OCc1nnn(c1)c1ccc(c(c1)OC(F)F)F	0.17	0.0
Compound_11	FCCOc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C)F	0.04	0.0
Compound_12	Clc1cnc(=NCc2nnn(c2)c2ccc(c(c2)C(F)F)F)[nH]c1	0.07	0.0
Compound_13	C=CCO/N=C(/c1cc2c(cc1C)C(C)(C)CCC2(C)C)\c1ccc(cc1)C(=O)O	0.53	1.0
Compound_14	CCC(c1cc(/C(=C(\C=CC(=CC(=O)O)C)/F)/C)c(c(c1)C(CC)(C)C)OCC(F)F)(C)C	0.48	0.0
Compound_15	CCN1C(=O)CC(c2c1cc(c(c2)C)c1cc(ccc1OC(F)(F)F)C(CC(=O)O)C)(C)C	0.11	0.0
Compound_16	FC(Oc1cc(ccc1Cl)n1nnc(c1)COc1ncc(cn1)C(C)C)F	0.61	1.0
Compound_17	FC(c1cc(ccc1Cl)n1nnc(c1)COc1[nH]cc(c(=N)n1)C)F	0.02	0.0
Compound_18	FC(Oc1cc(ccc1Cl)n1nnc(c1)COc1ncc(cn1)C(F)F)F	0.57	1.0
Compound_19	OC(=O)C=C(C=CC1=C(CCC1)c1ccc2c(c1)C(C)(C)CCC2(C)C)C	0.83	1.0
Compound_20	FC(COc1c(cc(cc1C(C)C)c1cccs1)/C(=C\C=CC(=CC(=O)O)C)/C)F	0.61	1.0
Compound_21	CCc1ccnc(n1)OCc1nnn(c1)c1ccc(c(c1)OC(F)F)F	0.44	0.0
Compound_22	CCCOc1cc2c(cc1C(=C1CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C	0.45	0.0
Compound_23	FC(c1cccc(c1)n1nnc(c1)COc1ncc(cn1)C(F)(F)F)F	0.33	0.0
Compound_24	FC(Oc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1F)C)F)F	0.37	0.0
Compound_25	C/C(=C/C=CC(=CC(=O)O)C)/C=C/1\CCCc2c1ccc(c2)C	0.56	1.0
Compound_26	CCN1c2cc(c(cc2OC(C1=O)(C)C)C)c1cc(ccc1OC(F)(F)F)C(=CC(=O)O)C	0.12	0.0
Compound_27	Fc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C(F)(F)C)F	0.34	0.0
Compound_28	CC(CCC1=C(CCC/C/1=C\C(=C/C=CC(=CC(=O)O)C)\C)C(C)C)C	0.11	0.0
Compound_29	Cc1cnc(nc1)OCc1nnn(c1)c1cccc(c1)Br	0.72	1.0
Compound_30	CCc1cnc(nc1)OCc1nnn(c1)c1cc(C)cc(c1)C	0.73	1.0
Compound_31	CC(c1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C(F)(F)F)F)O	0.25	0.0
Compound_32	C=C(c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C)c1ccc(cc1)C(=O)O	0.78	1.0
Compound_33	Clc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C)F	0.63	1.0
Compound_34	FC(COc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=C\C=CC(=C(C(=O)O)F)C)/C)F	0.32	0.0
Compound_35	COCc1ccnc(n1)OCc1nnn(c1)c1ccc(c(c1)Cl)F	0.21	0.0
Compound_36	Clc1cnc(nc1C)OCc1nnn(c1)c1cccc(c1)C(F)(F)C	0.57	1.0
Compound_37	FC(Oc1cc(ccc1F)n1nnc(c1)COc1ncc(cn1)C(O)(C)C)F	0.35	0.0
Compound_38	FC(COCc1ccnc(n1)OCc1nnn(c1)c1ccc(c(c1)OC(F)F)F)F	0.07	0.0
Compound_39	COCc1ccnc(n1)OCc1nnn(c1)c1ccc(c(c1)C)F	0.22	0.0
Compound_40	CCc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)Cl)F	0.71	1.0
Compound_41	OC(=O)c1ccc(cc1)[C@]12CCCC[C@H]1Oc1c2cc2c(c1)C(C)(C)CCC2(C)C	0.41	0.0
Compound_42	Clc1ccc(cc1)n1nnc(c1)COc1ncc(cn1)Cl	0.67	1.0
Compound_43	FC(Oc1cc(ccc1F)n1nnc(c1)COc1cccc(n1)C)F	0.18	0.0
Compound_44	CC=C(C=C(C=C(C=C1CCCC(=C1C(C)C)CC)C)CC(=O)O)C	0.18	0.0
Compound_45	CCCCOc1c(cc(cc1C(C)C)C(C)C)/C(=C\C=CC(=CC(=O)O)C)/C	0.26	0.0
Compound_46	Cc1cc2c(cc1n1c3ccc(cc3nc1C(F)(F)F)C(=O)O)C(C)(C)CCC2(C)C	0.22	0.0
Compound_47	COc1cnc(nc1)OCc1nnn(c1)c1cccc(c1)C	0.25	0.0
Compound_48	FC(CCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1cccc2c1cc(s2)C(=CC(=O)O)C)F	0.55	1.0
Compound_49	Cc1cnc(nc1)OCc1nnn(c1)c1ccc(c(c1)C(F)(F)C)Cl	0.6	1.0
Compound_50	FC(c1ccnc(n1)OCc1nnn(c1)c1cccc(c1)C(F)(F)C)F	0.36	0.0
Compound_51	Fc1ccc(cc1Br)n1nnc(c1)COc1ncccn1	0.39	0.0
Compound_52	CCc1cnc(=NCc2nnn(c2)c2ccc(c(c2)C(F)F)F)[nH]c1	0.05	0.0