Index	SMILES	Probability	Label
Compound_1	OC(=O)CCCc1cc2c(n1S(=O)(=O)c1cccc(c1)C)ccc(c2)Cl	0.24	0.0
Compound_2	CCCc1cc(ccc1OCCCN1CCCc2c1ccc(c2)OC(C(=O)O)(C)C)C(=O)c1ccc(cc1)c1ccccc1	0.17	0.0
Compound_3	OC(=O)CCc1ccc(cc1C)OCC[C@H](Oc1ccc(cc1Oc1ccccc1)C(F)(F)F)C	0.84	1.0
Compound_4	CCOc1c(cc(cc1C(C)C)C(C(F)(F)F)(F)F)/C(=C\C=CC(=CC(=O)O)C)/C	0.52	1.0
Compound_5	CCCc1c(OCCCCOc2cccc(c2)C(C(=O)O)(C)C)ccc2c1onc2c1ccccc1	0.69	1.0
Compound_6	Fc1cccc(c1)[C@@H](NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1)C)C	0.47	0.0
Compound_7	COc1ccc2c(c1)c(Cc1cccc(c1)OC(C(=O)O)(C)C)c(n2C(=O)c1ccc(cc1)Cl)C	0.65	1.0
Compound_8	COC(=O)C1Cc2ccc(cc2OC1=O)OCCc1nc(oc1C)c1cccc(c1)C	0.24	0.0
Compound_9	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@@H](c1ccc(nc1)C1CC1)C	0.07	0.0
Compound_10	COc1cc(O)c2c(c1C(=O)NCc1cc(OC)cc3c1cccc3)OC1=CC(=O)C(C(=O)[C@@]21C)C(=O)C	0.37	0.0
Compound_11	Fc1ccc(cc1)[C@H](NC(=O)c1ccc2c(c1)ccn2Cc1ccc(cc1F)F)C	0.27	0.0
Compound_12	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1)C)N[C@@H](c1cccc(c1Cl)C(F)(F)F)C	0.56	1.0
Compound_13	CCCCOc1cc(n(n1)Cc1ccc(cc1Cl)Cl)CCC(=O)NS(=O)(=O)CCCCC	0.09	0.0
Compound_14	CCC(C(=O)O)Cc1cc(CNC(=O)c2ccc(cc2)C23CC4CC(C3)CC(C2)C4)c(cc1F)OC	0.05	0.0
Compound_15	CC(OC(C(=O)O)Cc1ccc(cc1)OCc1noc(n1)c1ccc(cc1)Br)C	0.08	0.0
Compound_16	CCCCCS(=O)(=O)NC(=O)CCc1ccc(cc1Oc1ncc(cc1Cl)C(F)(F)F)OC(C)C	0.37	0.0
Compound_17	OC(=O)CCC(=NOCCCCON=C(c1cccc(c1)c1ccccc1)C)c1ccccc1	0.15	0.0
Compound_18	OC(=O)C(Oc1cccc(c1)Cn1c(C)c(c2c1ccc(c2)C(=O)N[C@H](c1ccc(cc1)Cl)C)C)C	0.15	0.0
Compound_19	OC(=O)Cc1cccc2c1cccc2NCc1cccc(c1)c1c(C)cnc2c1cccc2C(F)(F)F	0.02	0.0
Compound_20	Clc1ccc(c(c1)Cl)S(=O)(=O)Nc1ccc(c(c1)C(=O)C)Oc1cncc(c1)Cl	0.75	1.0
Compound_21	OC(=O)C(Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C)OCC(F)(F)F	0.02	0.0
Compound_22	CCNC(=O)c1cc(ccc1Oc1cncc(c1)Cl)NS(=O)(=O)c1cc(C)c(cc1Cl)Cl	0.19	0.0
Compound_23	Clc1ccc(nc1)Oc1ccc2c(c1)n(C)c(n2)COc1cccc(c1)C(=O)O	0.09	0.0
Compound_24	Fc1ccc(c(c1)C)Oc1ccc2c(c1)n(C)c(n2)COc1cccc(c1)C(=O)O	0.1	0.0
Compound_25	CCOC(=O)C1=C(c2ccc(cc2)Cl)c2c(C1=N(=C)O)cc(cc2)OCCCc1ccccc1	0.41	0.0
Compound_26	CC(CON=C(C(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)C)C	0.03	0.0
Compound_27	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_28	Cc1oc(nc1CCOc1ccc(cc1)CC(C(=O)O)(Oc1ccccc1)C)c1cccc(c1)c1ccccc1	0.1	0.0
Compound_29	CCC(C1CCc2c1ccc(c2)OCCc1nc(sc1C)c1ccccc1)C(=O)O	0.44	0.0
Compound_30	CC(=NC(C(=O)O)Cc1ccc(cc1)OCCCOc1ccc(cc1)/C=C/c1ccccc1)CC(=O)c1ccccc1	0.11	0.0
Compound_31	Cc1oc(nc1CN(Cc1cc(C)c(c(c1)C)OC(C(=O)O)(C)C)Cc1ccco1)c1ccccc1	0.24	0.0
Compound_32	CCOc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=C\C=CC(=CC(=O)O)C)/C	0.26	0.0
Compound_33	OC(=O)C(Oc1cccc(c1)Cn1c(C)c(c2c1ccc(c2)C(=O)N[C@H](c1cccc(c1)C(C)(C)C)C)C)C	0.29	0.0
Compound_34	N#Cc1cccc(c1)OCc1nc2c(n1C)cc(cc2)Oc1cc(C)c(c(c1)C)N	0.14	0.0
Compound_35	CCCc1nc2c(n1Cc1ccc3c(c1)COc1c(/C/3=C(/c3[nH]oc(=O)n3)\C)cccc1)cccc2	0.01	0.0
Compound_36	OC(=O)CC1=C(CN(CC1)C(=O)Oc1ccccc1)c1cccc(c1)OCCc1nc(oc1C)c1ccccc1	0.04	0.0
Compound_37	CCCc1nc2c(n1Cc1ccc3c(c1)COc1c(/C/3=C(/c3[nH]oc(=O)n3)\C)cccc1)cccc2C	0.02	0.0
Compound_38	COc1ccc2c(c1)c(Cc1ccccc1OC(C(=O)O)C)c(n2C(=O)c1ccc(cc1)Cl)C	0.68	1.0
Compound_39	CCC(C1CCc2c1ccc(c2)OCCc1nc(oc1C)c1ccccc1F)C(=O)O	0.11	0.0
Compound_40	COc1ccc(cc1[C@@H](NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)C)F	0.09	0.0
Compound_41	CCOC(C(=O)O)Cc1ccc2c(c1)ccn2Cc1nc(oc1C)c1cccc(c1)Cl	0.17	0.0
Compound_42	Cc1cccc(c1)Oc1ccc2c(c1)n(C)c(n2)COc1cccc(c1)C(=O)O	0.1	0.0
Compound_43	Clc1ccc(cc1)[C@@H](NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)C	0.33	0.0
Compound_44	CCC(c1ccccc1)NC(=O)c1ccc2c(c1)c(C)cn2Cc1ccc(cc1)c1ccccc1C(=O)O	0.03	0.0
Compound_45	OC(=O)C(Oc1cc(ccc1F)Cn1c(C)c(c2c1ccc(c2)C(=O)N[C@H](c1ccc(cc1)C(C)(C)C)C)C)C	0.32	0.0
Compound_46	COc1cc(O)c2c(c1C(=O)NCc1c(CC)ccc3c1cc(F)cc3)OC1=CC(=O)C(C(=O)[C@@]21C)C(=O)C	0.19	0.0
Compound_47	C#CCOc1cccc(c1)Cc1c(C)n(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)OC	0.78	1.0
Compound_48	CCCc1c(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)ccc2c1onc2C(F)(F)F	0.19	0.0
Compound_49	Brc1ccc(cc1)[C@H](NC(=O)c1ccc2c(c1)ccn2Cc1ccc(cc1F)F)C	0.34	0.0
Compound_50	COc1ccc2c(n1)n(Cc1ccc(c(c1)OC(C(=O)O)C)F)c(c2C(=O)c1ccc(cc1)OC)C	0.07	0.0
Compound_51	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@H](c1c(F)cccc1C(F)(F)F)C	0.13	0.0
Compound_52	CCCOC(C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccccc1	0.15	0.0
Compound_53	COCCNC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C	0.03	0.0
Compound_54	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)NC1CCCC1	0.04	0.0
Compound_55	CC[C@@H](c1cccc(c1)C(C)C)NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C	0.23	0.0
Compound_56	FC(COc1c(cc(cc1C(C)(C)C)C(C)(C)C)/C(=C(\C=CC(=CC(=O)O)C)/F)/C)F	0.32	0.0
Compound_57	CCOC(C(=O)O)Cc1ccc(cc1)OCc1nc(oc1C)c1ccc(s1)c1ccccc1	0.21	0.0
Compound_58	OC(=O)CCC(=NOCCCCCc1nc(oc1C)c1ccc(cc1)C)c1ccccc1	0.02	0.0
Compound_59	Clc1cnc(c(c1)C)Oc1ccc2c(c1)n(C)c(n2)COc1cccc(c1)C(=O)O	0.18	0.0
Compound_60	CCc1nc2c(n1Cc1ccc3c(c1)COc1c(/C/3=C(/c3[nH]oc(=O)n3)\C)cccc1)cccc2	0.0	0.0
Compound_61	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@@H]1COc2c(C1)cccc2	0.05	0.0
Compound_62	C=CCn1nc(cc1C(=O)NCc1ccc(c(c1)C)OC(C(=O)O)(C)C)c1ccc(cc1)C(C)(C)C	0.1	0.0
Compound_63	CCC(C1CCc2c1ccc(c2)OCCc1nc(oc1C)c1ccc(c(c1)OC)OC)C(=O)O	0.15	0.0
Compound_64	Cc1cc(cc(c1)C)Oc1ccc2c(n1)n(C)c(n2)COc1cccc(c1)C(=O)O	0.07	0.0
Compound_65	CCC(C1CCc2c1ccc(c2)OCCc1nc(oc1C)c1cccc(c1)C)C(=O)O	0.11	0.0
Compound_66	C=CCCC(=O)N1Cc2cc(OCCc3nc(oc3C)/C=C/CCC(C)C)ccc2CC1C(=O)O	0.19	0.0
Compound_67	COC(C(=O)O)Cc1ccc(c2c1scc2)OCCc1nc(oc1C)c1ccc(cc1)C(F)(F)F	0.09	0.0
Compound_68	Clc1ccc2c(c1)n(c1ccc(cc1)C(C)(C)C)c(c2Oc1cccc(c1)C(F)(F)F)C(=O)O	0.66	1.0
Compound_69	COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(n2)C)Cc1cccc(c1)OC(C(=O)O)C	0.16	0.0
Compound_70	OC(=O)C(Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C	0.01	0.0
Compound_71	CCOC(C(=O)O)Cc1cccc(c1)C(=NOCc1ccc(cc1)C(F)(F)F)C	0.44	0.0
Compound_72	COc1ccc2c(c1)onc2n1c(=O)n(c2c1ccc(c2)C(F)(F)F)Cc1cc(ccc1Cl)[C@@]1(C)OC(=O)NC1=O	0.01	0.0
Compound_73	CCCCCS(=O)(=O)NC(=O)/C(=C/c1ccc(cc1Oc1ncc(cc1Cl)C(F)(F)F)OCCOC)/C	0.34	0.0
Compound_74	Cc1ccc(cc1)C(=O)c1ccccc1NC(C(=O)O)Cc1ccc(cc1)OCCN(c1nc2c(o1)cccc2)C	0.02	0.0
Compound_75	Clc1ccc(cc1)c1oc(c(n1)CCOc1ccc(cn1)CC1(CCCO1)C(=O)O)C	0.07	0.0
Compound_76	COc1ccc2c(c1)onc2n1c(=O)n(c2c1cccc2)Cc1cc(ccc1Cl)OC(C(=O)O)C	0.01	0.0
Compound_77	CC(OC(=O)NCc1cc(OCCc2nc(oc2C)c2ccc(cc2)Oc2ccccc2)ccc1CCC(=O)O)C	0.02	0.0
Compound_78	Brc1ccc(c(c1)OC(F)(F)F)S(=O)(=O)Nc1cc(Cl)c(c(c1)Cl)Oc1cnc2c(c1)cccc2	0.9	1.0
Compound_79	CCCCc1ccc2c(c1CNC(=O)c1c(OC)cc(c3c1OC1=CC(=O)C(C(=O)[C@@]31C)C(=O)C)O)cccc2	0.17	0.0
Compound_80	OC(=O)C[C@@H]1CCc2c1ccc(c2)OCCc1nc(sc1C)c1ccc(cc1)F	0.42	0.0
Compound_81	CCCC(C(=O)O)Oc1cccc(c1)Cn1c(C)c(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)Cl	0.1	0.0
Compound_82	Clc1cccc(c1)[C@H](NC(=O)c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1)C)C	0.74	1.0
Compound_83	CCCCCC(=O)N1Cc2cc(OCCc3nc(oc3C)/C=C/CCC(C)C)ccc2CC1C(=O)O	0.14	0.0
Compound_84	CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)c1ccccc1)CC(C(=O)O)Cc1ccccc1	0.14	0.0
Compound_85	O=C(c1cc(n(n1)C)c1ccc(cc1)c1ccccc1)NCc1ccc(c(c1)C)OC(C(=O)O)(C)C	0.28	0.0
Compound_86	Clc1ccc(cc1C(=O)Nc1ccccc1)N(=O)=O	0.64	1.0
Compound_87	N#Cc1ccccc1c1ccc(cc1)Cn1c2ccc(cc2c(c1C)C)C(=O)N[C@H](c1ccc(cc1)Br)C	0.57	1.0
Compound_88	OC(=O)C1(CCCO1)Cc1ccc(nc1)OCCc1nc(oc1C)c1ccc(cc1)C(F)(F)F	0.03	0.0
Compound_89	Clc1c[nH]c(c1)Oc1ccc2c(c1)c(Oc1cccc(c1)C(F)(F)F)c(n2c1ccc(cc1)C(C)(C)C)C(=O)O	0.35	0.0
Compound_90	CCc1cc(OCCc2nc(oc2C)c2ccc(cc2)C#N)ncc1CCC(=O)O	0.05	0.0
Compound_91	O[C@@H]1CS[C@H]([C@@H]1O)n1cnc2c1nc(Cl)[nH]c2=NCc1cccc(c1)I	0.01	0.0
Compound_92	NCC(=O)SC(CCSC(=O)CN)CCCCC(=O)N(CCOc1ccc(cc1)Cc1sc(=O)[nH]c1O)C	0.03	0.0
Compound_93	CCc1cc(ccc1CCC(=O)O)Oc1cc(F)cc(c1)[C@H](NC(=O)c1sc2c(c1C)cc(cc2)Cl)C	0.43	0.0
Compound_94	CCCOC(C(=O)O)Cc1ccc(c2c1cccc2)OCCc1nc(oc1C)c1ccccc1	0.18	0.0
Compound_95	OC(=O)[C@]1(OCCOCC1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1	0.05	0.0
Compound_96	CCCOc1ccc(cc1CNC(=O)c1ccc(cc1)N1CCCCCCC1)CC(C(=O)O)Cc1ccccc1	0.05	0.0
Compound_97	CC(OC(C(=O)O)Cc1ccc(cc1)OCCc1noc(n1)c1ccc(cc1)Cl)C	0.07	0.0
Compound_98	OC(=O)C1CN(C[C@H]1Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1)C(=O)Oc1ccccc1	0.05	0.0
Compound_99	CCCOc1c(cc(cc1C(C)C)C(C(F)(F)F)(F)F)/C(=C\C=CC(=CC(=O)O)C)/C	0.6	1.0
Compound_100	COCc1nc2n(c1Cc1ccc3c(c1)COc1c(/C/3=C(/c3[nH]oc(=O)n3)\C)ccc(c1)F)cccc2Cl	0.01	0.0
Compound_101	CCCCCCC(C(=O)O)Sc1nc2c(s1)cc(cc2)NS(=O)(=O)c1ccc(cc1)Cl	0.45	0.0
Compound_102	O=C(c1ccc2c(c1)c(C)c(n2Cc1ccc(cc1)c1ccccc1C(=O)O)C)N[C@H](c1nccc(c1)C1CC1)C	0.06	0.0
Compound_103	Cc1cccc(c1)c1oc(c(n1)CCOc1ccc(nc1)CC1(CCCO1)C(=O)O)C	0.12	0.0
Compound_104	Clc1ccc(c(c1)C)C(=O)NCc1cccc(c1)Oc1ccc(c(c1)C)OC(C(=O)O)(C)C	0.27	0.0
Compound_105	COc1ccc(cc1OC(C(=O)O)C)Cn1c(C)c(c2c1ccc(c2)C(=O)N[C@H](c1cccc(c1)C1CC1)C)C	0.27	0.0
Compound_106	CCC(C(=O)O)Oc1cccc(c1)n1c(C)c(c2c1cc(cc2)OC(F)(F)F)C(=O)c1ccc(cc1)OC	0.28	0.0
Compound_107	OCc1ccc(cc1)C(=O)c1ccccc1NC(C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1	0.03	0.0
Compound_108	OC(=O)C(Cc1ccc(cc1)OCCCOc1ccc(cc1)/C=C/c1ccc(cc1)C(F)(F)F)N=C(CC(=O)c1ccccc1)C	0.11	0.0
Compound_109	FC(COc1c(cc(cc1C(C)C)c1ccccc1F)/C(=C\C=CC(=CC(=O)O)C)/C)F	0.55	1.0