Index	SMILES	Probability	Label
Compound_1	ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl	0.99	1.0
Compound_2	Nc1ccc(cc1)C1=C(Cc2c1ccc(c2)O)c1ccc(cc1)O	0.95	1.0
Compound_3	Oc1ccc2c(c1)onc2c1cc(Cl)c(cc1O)O	0.63	1.0
Compound_4	CC[C@@H](C1NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CCC(=O)N)CC(C)C)CC(C)C)CCCNC(=N)N)NC(=O)[C@H](CCCN=C(N)N)N)C	0.13	0.0
Compound_5	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCOC1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)NCCS(=O)(=O)O)C)C)O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.09	0.0
Compound_6	O[C@H]1COC([C@@H]([C@H]1O)O)n1ccc2c1cc1c(C)cc(nc1c2)C	0.02	0.0
Compound_7	CCCC(=C(c1ccc(cc1)O)c1ccc(cc1)OCCN)c1ccccc1	0.26	0.0
Compound_8	CCN(CCOc1ccc(cc1)Cn1c2ccc(cc2c2c1c1ccc(cc1s2)O)O)CC	0.52	1.0
Compound_9	CCCCC1=C2c3ccc4c(c3CC2(CCC1=O)CC)nn[nH]4	0.04	0.0
Compound_10	COc1ccc2c(c1)OC(=C1C2CCOc2c1ccc(c2)O)c1ccc(cc1)OCCN1CCCCC1	0.22	0.0
Compound_11	Oc1ccc2c(c1)ccc(c2Oc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.19	0.0
Compound_12	CC(CC12CCC(=O)C(C2=c2c(=C1)cc(cc2)O)C)C	0.25	0.0
Compound_13	C#CC(C(c1ccc(cc1)O)C#C)c1ccc(cc1)O	0.99	1.0
Compound_14	Oc1ccc2c(c1)CCC(N2Cc1ccc(cc1)OCCN1CCCC1)c1ccc(cc1)O	0.11	0.0
Compound_15	Oc1ccc(cc1)C(=Nc1ccccc1)c1ccc(cc1)O	0.97	1.0
Compound_16	CC(CCc1c(O)cc(c2c1OC(CC2=O)c1ccc(cc1)O)O)C	0.72	1.0
Compound_17	Oc1ccc2c(c1)ccc(c2Oc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)F	0.3	0.0
Compound_18	Oc1ccc(cc1)C(=Nc1cccc(c1)C(F)(F)F)c1ccc(cc1)O	0.82	1.0
Compound_19	NCCOc1ccc(cc1)C(=C(c1ccccc1)C)c1ccc(cc1)O	0.33	0.0
Compound_20	CC[C@H](N1CCCC1)COc1ccc(cc1)[C@@H]1Oc2ccc(cc2S[C@@H]1c1ccc(cc1)O)O	0.25	0.0
Compound_21	CC1=CC[C@@]2(C[C@H]1[C@@H](OC2(C)C)c1ccc(cc1Cl)O)O	0.56	1.0
Compound_22	O=C(CCC(=O)c1cccs1)OCC(=O)NCc1ccco1	0.09	0.0
Compound_23	Oc1ccc2c(c1)C=C(C12Cc2c(C1)cccc2)c1cccc(c1)O	0.97	1.0
Compound_24	Oc1ccc2c(c1)CC(=C2c1ccc(cc1)C(=O)C)c1ccc(cc1)O	0.98	1.0
Compound_25	C=Cc1cc(O)cc2c1oc(n2)c1c(F)cc(cc1F)O	0.55	1.0
Compound_26	CCNc1c(C=NO)ccc(c1c1ccccc1)c1ccccc1	0.18	0.0
Compound_27	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCC[C@@H]1C	0.28	0.0
Compound_28	CCC(c1ccc(c(c1)C)O)(c1ccc(c(c1)C)N)CC	0.99	1.0
Compound_29	Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O	0.48	0.0
Compound_30	N#Cc1cc(O)cc2c1oc(c2)c1ccc(c(c1)F)O	0.91	1.0
Compound_31	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCC(C1)(C)C	0.16	0.0
Compound_32	Oc1ccc(cc1)[C@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@H]2O)O)C	0.23	0.0
Compound_33	CCCc1c(O)cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O	0.81	1.0
Compound_34	C/C=C\c1cc(O)cc2c1oc(n2)c1ccc(cc1)O	0.75	1.0
Compound_35	CCc1nc2cc(O)ccc2c(c1c1ccccc1)Oc1ccc(cc1)/C=C/C(=O)NC(C)C	0.71	1.0
Compound_36	COc1ccc(cc1)[C@@H]1N(c2cc(OC)c(c(c2)OC)OC)C(=O)C1C(c1ccc(cc1)O)O	0.26	0.0
Compound_37	Oc1ccc(cc1)S(=O)(=O)N(C1CC1)CC(C(F)(F)F)(c1ccccc1)O	0.28	0.0
Compound_38	Oc1ccc2c(c1)sc1c2n(Cc2ccc(cc2)OCCN2CCCC2)c2c1cccc2	0.69	1.0
Compound_39	CC(=CCc1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)C	0.97	1.0
Compound_40	CCCCC12CCC(=O)C(C2=c2c(=C1)cc(cc2)O)CC	0.58	1.0
Compound_41	Oc1ccc2c(c1)S[C@@H]([C@@H](O2)c1ccc(cc1)OCCN1CCCCC1)C1CCCC1	0.24	0.0
Compound_42	N#Cc1cc(cc2c1c(Cl)c(cc2)O)c1ccc(cc1)O	0.94	1.0
Compound_43	Oc1ccc2c(c1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)Sc1ccc(cc1)/C=C/C(=O)N(C)C	0.28	0.0
Compound_44	CCCC1Oc2c(c3c1cc(O)cc3C)ccc(c2C)O	0.9	1.0
Compound_45	CNC(=O)c1ccc2c(c1)n1c(nnc1c(n2)C)c1cc(OCC(C)C)ccc1Cl	0.69	1.0
Compound_46	CCCC[C@]12CCC(=O)C(=C2c2c(C1)c1c(F)n[nH]c1cc2)C(F)(F)F	0.19	0.0
Compound_47	Oc1ccc(cc1)[C@H]1Oc2ccc(cc2[C@@H]2[C@H]1CCC2)O	0.98	1.0
Compound_48	Oc1ccc2c(c1)ccc(c2)c1noc2c1ccc(c2)O	0.8	1.0
Compound_49	N#CC[C@@H](c1ccc(cc1)O)Cc1ccc(cc1)O	0.99	1.0
Compound_50	NCCOc1ccc(cc1)C(=C(c1ccccc1)Cn1cnnc1)c1ccc(cc1)O	0.06	0.0
Compound_51	Oc1ccc(cc1)c1sc2c(c1C(=O)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)Cl)ccc(c2)O	0.07	0.0
Compound_52	Oc1ccc2c(c1)CN(CC2c1ccc(cc1)O)S(=O)(=O)c1ccccc1	0.68	1.0
Compound_53	Oc1ccc2c(c1)CCC(C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1	0.33	0.0
Compound_54	NCCOc1ccc(cc1)C(=C(c1ccc(cc1)F)CC)c1ccc(cc1)O	0.22	0.0
Compound_55	Oc1ccc(cc1)C1=C(C)c2c(C31Cc1c(C3)cccc1)ccc(c2)O	0.98	1.0
Compound_56	CCC12CCC(=O)C(C2=c2c(=C1)c1c(Cl)n[nH]c1cc2)C	0.35	0.0
Compound_57	Oc1ccc(cc1)[C@@H]1[C@@H](Oc2c([C@H]1C)c(F)c(cc2)O)c1ccc(cc1)OCCN1CCCCC1	0.11	0.0
Compound_58	Oc1ccc(cc1)c1[nH]c(nc1c1ccccc1)C(F)(F)F	0.31	0.0
Compound_59	Oc1ccc2c(c1)onc2c1ccc2c(c1)cccc2O	0.82	1.0
Compound_60	N#Cc1cc(O)c(c2c1cc(cc2)c1ccc(c(c1)F)O)C	0.75	1.0
Compound_61	Oc1ccc(cc1)c1oc2c(n1)ccc(c2)O	0.9	1.0
Compound_62	Cc1cc(C)c2c(c1)c(=O)oc1c2ccc(c1C)O	0.98	1.0
Compound_63	Oc1ccc2c(c1C)oc(=O)c1c2c(C)cc(c1C)O	0.98	1.0
Compound_64	Oc1cc(F)c(c(c1)F)c1ccc2c(c1)ccc(c2Cl)O	0.99	1.0
Compound_65	Oc1ccc2c(c1)cccc2c1oc2c(n1)cc(c(c2)O)F	0.61	1.0
Compound_66	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CCC[C@H]1C	0.28	0.0
Compound_67	Oc1ccc2c(c1)onc2c1ccc(c(c1)Cl)O	0.85	1.0
Compound_68	Oc1ccc2c(c1)CN(CC2c1ccc(cc1)O)Cc1ccccc1	0.09	0.0
Compound_69	Oc1ccc2c(c1)CO[C@@H]([C@@H]2c1ccc(cc1)OCCN1CCCC1)c1ccccc1	0.27	0.0
Compound_70	CCc1cc(nc2c1cc(O)cc2)c1ccc(c(c1)F)O	0.95	1.0
Compound_71	Oc1ccc2c(c1)ccc(c2Cc1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.47	0.0
Compound_72	Oc1ccc(cc1)c1nn2c(c1c1ccc(cc1)OCCN1CCCCC1)nc(cc2C(F)(F)F)C(F)(F)F	0.03	0.0
Compound_73	CCC(=C(c1ccc(cc1)O)c1ccc(cc1)/C=C/C(=O)NCCNC(=O)/C=C/c1ccc(cc1)C(=C(c1ccccc1)CC)c1ccc(cc1)O)c1ccccc1	0.14	0.0
Compound_74	Fc1ccc(cc1)c1c(=O)c2ccc(cc2oc1C(F)(F)F)O	0.73	1.0
Compound_75	Cl/C=C\[C@]12CC[C@@H](CC1=CCC1C2CC[C@]2(C1CC[C@@H]2O)C)O	0.39	0.0
Compound_76	Oc1ccc(cc1)c1oc2c(c1)cc(cc2Cl)O	0.99	1.0
Compound_77	NCCOc1ccc(cc1)C(=C(c1ccccc1)CC)c1ccc(cc1)O	0.22	0.0
Compound_78	Oc1ccc(c(c1)Cl)c1ccc2c(c1)ccc(c2)O	0.97	1.0
Compound_79	CCSC1=C(c2ccc(cc2)O)C(=O)c2c1ccc(c2)O	0.94	1.0
Compound_80	CN1CCN(CC1)c1ccc(cc1)[C@@H]1Oc2ccc(cc2S[C@@H]1c1ccc(cc1)O)O	0.04	0.0
Compound_81	CC[C@]12CCC(=O)C(=C2c2c(C1)c1c(F)n[nH]c1cc2)C(F)(F)F	0.13	0.0
Compound_82	CC[C@@]12Cc3c(C2=C(C(=O)CC1)Br)ccc1c3cn[nH]1	0.46	0.0
Compound_83	N#Cc1cc(O)cc2c1oc(n2)c1ccc(c(c1)F)O	0.39	0.0
Compound_84	CCCCC12CCC(=O)C(C2=c2c(=C1)cc(cc2)O)C#N	0.56	1.0
Compound_85	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1)c1ccc(cc1)O	0.13	0.0
Compound_86	N#Cc1c(O)cc(c2c1ccc(c2)c1ccc(c(c1)F)O)C#N	0.81	1.0
Compound_87	C=C[C@]12CCC(=CC1=CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)C)C	0.05	0.0
Compound_88	Oc1ccc(c(c1)O)c1oc2c(n1)cc(cc2)O	0.37	0.0
Compound_89	Oc1ccc(cc1)C1=C(c2ccc(cc2)F)c2c(C1)cc(cc2)O	0.87	1.0
Compound_90	Oc1ccc(cc1)[C@H]1Sc2cc(O)ccc2O[C@H]1c1ccc(cc1)OCCN1CC2CC1CO2	0.07	0.0
Compound_91	Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O	0.98	1.0
Compound_92	Oc1ccc(cc1)n1cc(c2ccccc2)c2c(c1=O)c(O)cc(c2)O	0.15	0.0
Compound_93	N#C[C@H](c1ccc(cc1)O)Cc1ccc(cc1)O	0.99	1.0
Compound_94	Oc1ccc(cc1)C1=C(C)c2c(C1=O)cc(cc2)O	0.99	1.0
Compound_95	CCc1c(oc(c1c1ccc(cc1)OCCN1CCCCC1)c1ccccc1)c1ccc(cc1)O	0.39	0.0
Compound_96	CCCCC(c1ccccc1)(CN(S(=O)(=O)c1ccc(cc1)O)C1CC1)O	0.25	0.0