Index	SMILES	Probability	Label
Compound_1	CCC(C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)OC	0.31	0.0
Compound_2	O=C(c1sc(nc1C)c1ccc(cc1)C(F)(F)F)NCc1ccc(cc1)NS(=O)(=O)C	0.43	0.0
Compound_3	CCC(C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc(cc1)C12CC3CC(C2)CC(C1)C3)OC	0.22	0.0
Compound_4	CC[C@](C(=O)O)(Cc1ccc(cc1)OCCCOc1ccc(cc1Cl)CC(F)(F)F)C	0.71	1.0
Compound_5	Cc1ccc(c(c1)C)c1oc(c(n1)CCCC[C@@H]1CO[C@](OC1)(C)C(=O)O)C	0.16	0.0
Compound_6	CC(c1ccc(cc1)NC(=O)N(CCc1ccc(cc1)c1ccccc1)CCc1ccc(cc1)SC(C(=O)O)(C)C)C	0.27	0.0
Compound_7	CCOC(C(=O)O)Cc1ccc(cc1)OC/C=C/c1cc(CCc2ccccc2)cc(c1)CCc1ccccc1	0.95	1.0
Compound_8	CC(C[C@@]1(OC[C@H](CO1)CCCCc1nc(oc1C)c1ccccc1)C(=O)O)C	0.17	0.0
Compound_9	CCCON=C(C(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)C(C)C)C	0.01	0.0
Compound_10	CCOC(C(=O)O)Cc1ccc(cc1)OCCN1CCC(c2c1ccc(c2)/C(=N/OCc1ccccc1)/c1ccccc1)(C)C	0.04	0.0
Compound_11	Clc1ccc(cc1)c1ccc(cc1)C(=O)NCc1ccc(cc1)OC(C(=O)O)(C)C	0.12	0.0
Compound_12	Cc1oc(nc1CCOc1ccc(cc1)C[C@@](C(=O)O)(Oc1ccccc1)C)c1ccccc1	0.1	0.0
Compound_13	COC(C1CC1c1cc(C)c(c(c1)C)OC(C(=O)O)(C)C)c1ccc(cc1)OC(F)(F)F	0.84	1.0
Compound_14	OC(=O)CCC(=NOCCCCCc1nc(oc1C)c1ccc(cc1)C)c1ccccc1	0.02	0.0
Compound_15	Clc1cc(ccc1OCCCOc1ccc2c(c1)O[C@@](CC2)(C)C(=O)O)OC(F)(F)F	0.55	1.0
Compound_16	CCOC(C(=O)O)Cc1ccc(cc1)OC/C=C/c1cc(/C=C/c2ccccc2)cc(c1)/C=C/c1ccccc1	0.97	1.0
Compound_17	OC(=O)C(Oc1cccc(c1)CCN(c1nc2c(o1)cccc2)CCCOc1ccccc1)C	0.03	0.0
Compound_18	COC(C(=O)O)Cc1ccc(nc1)OCCc1ccc(cc1C)Oc1cccc(c1)Cl	0.39	0.0
Compound_19	CCC(C(=O)O)Oc1cccc(c1)CN(c1nc2c(o1)cc(cc2)F)CCCOc1ccccc1	0.02	0.0
Compound_20	CCCc1cc2c(c(c1OC(c1ccc(cc1)C(C)C)C(=O)O)CCC)oc(=O)n2C(C)C	0.06	0.0
Compound_21	CCOC(C(=O)O)Cc1ccc(cc1)OC/C=C/c1cc(OC(C)C)cc(c1)OC(C)C	0.67	1.0
Compound_22	OC(=O)[C@]1(CCCO1)Cc1ccc(nc1)OCCc1nc(oc1C)c1ccccc1	0.07	0.0
Compound_23	OC(=O)CCN1C(=S)S/C(=C\c2ccc(cc2F)F)/C1=O	0.05	0.0
Compound_24	CCC(C(=O)O)Cc1ccc(c(c1)CNC(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1)OC	0.15	0.0
Compound_25	OC(=O)CN(Cc1ccccn1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1	0.03	0.0
Compound_26	OC(=O)C(Cc1ccc(cc1)OCCCOc1cc2OC(C)(C)C=C(c2cc1Cl)C(F)(F)F)(C)C	0.24	0.0
Compound_27	CC(=NC(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)CC(=O)c1ccccc1	0.02	0.0
Compound_28	Brc1ccc(cc1)c1onc(c1)CCc1cc(C)c(c(c1)C)OC(C(=O)O)(C)C	0.52	1.0
Compound_29	C=CCn1nc(cc1c1ccc(cc1)C(C)(C)C)C(=O)NCc1ccc(c(c1)C)OC(C(=O)O)(C)C	0.17	0.0
Compound_30	Brc1ccc(cc1)c1onc(c1)Cc1cc(C)c(c(c1)C)OC(C(=O)O)(C)C	0.72	1.0
Compound_31	CCCCC(C(=O)O)Sc1ccc(cc1)OCCCOc1cccc(c1)C(F)(F)F	0.89	1.0
Compound_32	OC(=O)[C@]1(C)OC[C@@H](CO1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccc(s1)C	0.21	0.0
Compound_33	CCOC(C(=O)O)Cc1ccc(cc1)OC/C=C/c1cc(cc(c1)OC(=O)c1ccccc1)OC(=O)c1ccccc1	0.87	1.0
Compound_34	CCC([C@@H]1CCc2c1ccc(c2)OCCc1nc(oc1C)c1ccc(cc1)F)C(=O)O	0.09	0.0
Compound_35	COc1ccc(cc1)OCCCN(c1nc2c(o1)cccc2)Cc1cccc(c1)OC(C(=O)O)CC	0.04	0.0
Compound_36	CCOC(C(=O)O)Cc1ccc(cc1)OCc1nc(oc1C)c1cscc1	0.17	0.0
Compound_37	CCOc1ccc(cc1CNC(=O)c1ccc(cc1)C(F)(F)F)CC(C(=O)O)CC	0.04	0.0
Compound_38	CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2c1onc2c1ccccc1	0.21	0.0
Compound_39	Clc1ccc(cc1)c1ccc(cc1)C(=O)NCc1ccc(cc1)NS(=O)(=O)C(F)(F)F	0.74	1.0
Compound_40	OC(=O)C(Oc1ccc(cc1C)SCc1snc(n1)c1ccc(c(c1)Cl)Cl)(C)C	0.59	1.0
Compound_41	CCC(C(=O)O)Oc1cccc(c1)CN(c1nc2c(o1)ccc(c2)C)CCCOc1ccccc1	0.04	0.0
Compound_42	O=C(c1cc(n(n1)C)c1ccc(cc1)c1ccccc1)NCc1ccc(c(c1)C)OC(C(=O)O)(C)C	0.28	0.0
Compound_43	COC(=O)C(C(=O)O)Cc1ccc(cc1)OCCOc1ccc2c(c1)cccc2	0.84	1.0
Compound_44	CC[C@@]1(CCc2c(O1)cc(cc2)OCCCOc1ccc(cc1Cl)OC(F)(F)F)C(=O)O	0.69	1.0
Compound_45	COC(=O)C1Cc2ccc(cc2OC1=O)OCCc1nc(oc1C)c1ccc(cc1)F	0.14	0.0
Compound_46	CCOc1ccc(cc1CNC(=O)c1ccc(cc1)C12CC3CC(C2)CC(C1)C3)CC(C(=O)O)CC	0.06	0.0
Compound_47	O=c1n(c(nn1c1ccc(cc1)C(F)(F)F)COc1ccc(cc1)OC(C(=O)O)(C)C)c1ccccc1F	0.03	0.0
Compound_48	COC(=O)N([C@H](c1cccc(c1)OCc1coc(n1)c1ccc(cc1)Cl)C)CC(=O)O	0.18	0.0
Compound_49	OC(=O)[C@@](Oc1ccccc1)(Cc1ccc(cc1)OCCc1nc(oc1C)c1cccs1)C	0.07	0.0
Compound_50	OC(=O)CCC(=NOCCCCON=C(c1ccc2c(c1)cccc2)C)c1ccccc1	0.1	0.0
Compound_51	CCCCOC(=O)N(Cc1cc(OCc2nc(oc2C)c2ccc(cc2)Cl)ccc1F)CC(=O)O	0.15	0.0
Compound_52	O=C(C(F)(F)F)NC(c1onc(n1)c1ccc(cc1)Oc1ccc(cc1)OCc1ccccc1)C	0.04	0.0