Index	SMILES	Probability	Label
Compound_1	COc1cc(cc(c1OC)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)O	0.76	1.0
Compound_2	CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)C)CC	0.05	0.0
Compound_3	CC(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.32	0.0
Compound_4	OC1CC2CCC(C1C(=O)O)N2C	0.01	0.0
Compound_5	CN(C(CN1c2ccccc2Sc2c1nccc2)C)C	0.01	0.0
Compound_6	CC=CC(=O)N(c1ccccc1C)CC	0.71	1.0
Compound_7	Cc1ccc(cc1)C(=CCN1CCCC1)c1ccccn1	0.02	0.0
Compound_8	CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C	0.0	0.0
Compound_9	OC(=O)CNC(=O)c1ccccc1O	0.09	0.0
Compound_10	CN(CCc1c[nH]c2c1cc(O)cc2)C	0.0	0.0
Compound_11	OC(c1ccccc1)C(N)C	0.01	0.0
Compound_12	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	0.0	0.0
Compound_13	CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O	0.97	1.0
Compound_14	CC(N=C(N=C(Nc1ccc(cc1)Cl)N)N)C	0.04	0.0
Compound_15	Nc1ccncc1	0.05	0.0
Compound_16	OC1CC2C(C1(C)CC2)(C)C	0.12	0.0
Compound_17	OC1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.02	0.0
Compound_18	CCC(C(c1ccccc1)(c1ccccc1)CC(N(C)C)C)OC(=O)C	0.0	0.0
Compound_19	CCOC(c1ccccc1)(c1ccccc1)C(=O)OCCN(C)C	0.01	0.0
Compound_20	CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1	0.03	0.0
Compound_21	CN(CCOC(=O)C(C1(O)CCCC1)c1ccccc1)C	0.01	0.0
Compound_22	OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1	0.0	0.0
Compound_23	Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C	0.04	0.0
Compound_24	CN1C2CCC1C(C(C2)OC(=O)c1ccccc1)C(=O)O	0.01	0.0
Compound_25	CNc1c(C)n(n(c1=O)c1ccccc1)C	0.92	1.0
Compound_26	COc1ccc(cc1O)C1CC(=O)c2c(O1)cc(cc2O)O	0.97	1.0
Compound_27	O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C	0.14	0.0
Compound_28	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.03	0.0
Compound_29	CN(C(C=C(c1cccs1)c1cccs1)C)C	0.41	0.0
Compound_30	OC(COc1cccc2c1cccc2)CNC(C)C	0.0	0.0
Compound_31	Nc1ccc(cc1)S(=O)(=O)Nc1ccnn1c1ccccc1	0.0	0.0
Compound_32	Cc1cc(cc(c1CC1=NCCN1)C)C(C)(C)C	0.0	0.0
Compound_33	CCC(C(c1ccc(c(c1)O)O)O)NC(C)C	0.01	0.0
Compound_34	COc1ccccc1OCC(COC(=O)N)O	0.0	0.0
Compound_35	CC(OC(=O)c1ccccc1)CNC1CCCCC1	0.03	0.0
Compound_36	CCc1nccc(c1)C(=S)N	0.02	0.0
Compound_37	CNC(Cc1ccccc1)C	0.0	0.0
Compound_38	CCCCOC(=O)C=Cc1ccccc1	0.99	1.0
Compound_39	CC1CCCCCCCCCCCCC(=O)C1	0.95	1.0
Compound_40	CC(C12CCC(C2C1)(C)O)C	0.09	0.0
Compound_41	CCOC(=O)C(c1c(=O)oc2c(c1O)cccc2)c1c(=O)oc2c(c1O)cccc2	0.54	1.0
Compound_42	Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c(=O)[nH]c2c1cccc2	0.0	0.0
Compound_43	CCC(=O)N(c1ccccc1)CC(N(CCc1ccccc1)C)C	0.03	0.0
Compound_44	Oc1ccccc1C(=O)Oc1ccccc1C(=O)O	0.12	0.0
Compound_45	CC(=O)N=c1sc(nn1C)S(=O)(=O)N	0.01	0.0
Compound_46	OC(=O)C(Cc1ccc(c(c1)O)O)(N)C	0.03	0.0
Compound_47	CN(Cc1ccccc1)CC#C	0.01	0.0
Compound_48	CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC(=O)C	0.03	0.0
Compound_49	CC1=CCC(CC1)(O)C(C)C	0.1	0.0
Compound_50	CC(=O)C(C)C	0.96	1.0
Compound_51	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC	0.32	0.0
Compound_52	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1cccc(c1)C	0.01	0.0
Compound_53	O=C1OC(=Cc2ccccc2)c2c1cccc2	0.97	1.0
Compound_54	Cc1cccc(c1O)C	0.98	1.0
Compound_55	OC(c1cc(O)cc(c1)O)CNC(C)C	0.0	0.0
Compound_56	OCCCC(=O)O	0.04	0.0
Compound_57	O=C1CCC2(C(=C1)C(=CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C)C	0.4	0.0
Compound_58	OC(=O)c1cc(N=Nc2ccc(cc2)S(=O)(=O)Nc2ccccn2)ccc1O	0.04	0.0
Compound_59	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.01	0.0
Compound_60	CCOCCOC(=O)c1ccccc1C(=O)OCCOCC	0.9	1.0
Compound_61	O=C(c1ccc(cc1)O)c1ccc(cc1)O	1.0	1.0
Compound_62	COc1ccc(cc1N)N	0.95	1.0
Compound_63	SCC(C(=O)O)NC(=O)C	0.02	0.0
Compound_64	CCc1cccc(c1)O	0.99	1.0
Compound_65	CCCCCC(=O)OCCCC	0.96	1.0
Compound_66	CC1N(C)CCOC1c1ccccc1	0.01	0.0
Compound_67	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.04	0.0
Compound_68	C=CC1(C)CCC(CC1C(=C)C)C(O)(C)C	0.07	0.0
Compound_69	OC(=O)c1ccccc1Nc1c(Cl)ccc(c1Cl)C	0.05	0.0
Compound_70	CN(c1nc(nc(n1)N(C)C)N(C)C)C	0.01	0.0
Compound_71	CSCCC(=O)O	0.43	0.0
Compound_72	CNNCc1ccc(cc1)C(=O)NC(C)C	0.01	0.0
Compound_73	Oc1ccc(cc1)CC(C(=O)O)(N)C	0.03	0.0
Compound_74	CCCCCCCC1CCCC(=O)O1	0.97	1.0
Compound_75	CCCNC(C(=O)Nc1ccccc1C)C	0.0	0.0
Compound_76	Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.08	0.0
Compound_77	Nc1ccc(cc1)S(=O)(=O)Nc1oc(c(n1)C)C	0.05	0.0
Compound_78	O=C1CCC2C(=C1)CCC1C2CCC2(C1CCC2=O)C	0.95	1.0
Compound_79	COc1cc(Cc2cnc(nc2N)N)cc(c1OC)OC	0.06	0.0
Compound_80	CN(CC(CN1c2ccccc2CCc2c1cccc2)C)C	0.0	0.0
Compound_81	CCCCCC(C=CC1C(O)CC(=O)C1CCCCCCC(=O)O)O	0.08	0.0
Compound_82	CC(=C)CCO	0.9	1.0
Compound_83	NC12CC3CC(C2)CC(C1)C3	0.0	0.0
Compound_84	Clc1cc(Cl)c2c(c1O)nccc2	0.3	0.0
Compound_85	CN(CCC(c1ccccc1Cl)(c1ccccc1)O)C	0.01	0.0
Compound_86	C#CC1(O)CCC2C1(CC)CCC1C2CCC2=CC(=O)CCC12	0.09	0.0
Compound_87	Oc1ccccc1C(=O)c1ccccc1O	1.0	1.0
Compound_88	C1CN=C(N1)Cc1cccc2c1cccc2	0.0	0.0
Compound_89	O=C1CCC2(C(C1)CCC1C2CCC2(C1CCC2=O)C)C	0.8	1.0
Compound_90	Clc1ccc2c(c1)C(=NC(C(=O)N2)O)c1ccccc1Cl	0.01	0.0
Compound_91	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1	0.01	0.0
Compound_92	CC(=C)C(=O)OCCO	0.97	1.0
Compound_93	CC1CC(=O)CC(C1)(C)C	0.95	1.0
Compound_94	OC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.04	0.0