Index	SMILES	Probability	Label
Compound_1	NC(C=C)CCC(=O)O	0.01	0.0
Compound_2	O=c1[nH]cc(cc1N)c1ccncc1	0.1	0.0
Compound_3	CCOC(=O)c1ccc(cc1O)C	0.96	1.0
Compound_4	Fc1ccc(cc1)C1CCNCC1COc1ccc2c(c1)OCO2	0.4	0.0
Compound_5	CC(C1OC2(CCCC2)OCC1(C)C)C	0.24	0.0
Compound_6	SCC(C(=O)N1CCCC1C(=O)O)C	0.02	0.0
Compound_7	NC(=O)CCCN=C(c1cc(F)ccc1O)c1ccc(cc1)Cl	0.02	0.0
Compound_8	OCC1COC2(O1)CC(C)CCC2C(C)C	0.18	0.0
Compound_9	CC(c1ccc(cc1)C(=O)CC(=O)c1ccccc1)C	0.95	1.0
Compound_10	CC(CC1OCCC(C1)(C)O)C	0.62	1.0
Compound_11	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1CCCO1	0.0	0.0
Compound_12	OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C	0.0	0.0
Compound_13	Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.09	0.0
Compound_14	CCC=CCCOC(=O)c1ccccc1O	0.98	1.0
Compound_15	O=CCCC(C1C(=CCCC1(C)C)C)C	0.94	1.0
Compound_16	CCCN1CC(CSC)CC2C1Cc1c[nH]c3c1c2ccc3	0.06	0.0
Compound_17	O=CC1(C)CCC(=CC1)CCCC(C)C	0.74	1.0
Compound_18	CC(=CC1OCCO1)CCC=C(C)C	0.1	0.0
Compound_19	OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C	0.0	0.0
Compound_20	COc1ccc(cc1)C(=O)Nc1ccccc1CCC1CCCCN1C	0.02	0.0
Compound_21	O=CC1CC2C=C(C1CC2C(C)C)C	0.87	1.0
Compound_22	CC1C=C(C)CCC1C=O	0.31	0.0
Compound_23	CC(C1c2cc(C(=O)C)c(cc2C(C1C)(C)C)C)C	0.99	1.0
Compound_24	NS(=O)(=O)Cc1noc2c1cccc2	0.01	0.0
Compound_25	O=C1NC2=Nc3c(CN2C1)c(Cl)c(cc3)Cl	0.01	0.0
Compound_26	COc1cc(ccc1O)C1OCC(O1)C	0.68	1.0
Compound_27	CCOc1cc(ccc1O)C1OCC(O1)C	0.77	1.0
Compound_28	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.01	0.0
Compound_29	O=CC1C=CC2C(C1)C(C)(C)CCC2	0.94	1.0
Compound_30	O=CC1C=CC2C(C1)CCCC2(C)C	0.94	1.0
Compound_31	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.01	0.0
Compound_32	O=CC1CCC2=C(C1)C(C)(C)CCC2	0.93	1.0
Compound_33	OCC1CCC(O1)n1cnc2c1nc[nH]c2=O	0.0	0.0
Compound_34	CCOCCC(CCC=C(C)C)C	0.67	1.0
Compound_35	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.99	1.0
Compound_36	Clc1sc2c(c1)S(=O)(=O)N(C(=C2O)C(=O)Nc1ccccn1)C	0.02	0.0
Compound_37	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCN(CC1)C)c(c2)F	0.0	0.0
Compound_38	CCn1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_39	Cc1cnc(s1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	0.0	0.0
Compound_40	O=C(c1ccc(cc1)Cl)NCCN1CCOCC1	0.0	0.0
Compound_41	COc1ccc(cc1)C=CC(=O)OCCC(C)C	0.93	1.0
Compound_42	COC1OC2OC3(C)CCC4C2(C(C1C)CCC4C)OO3	0.91	1.0
Compound_43	CCOC(=O)C1=C(C)NC(=C(C1c1cccc(c1Cl)Cl)C(=O)OC)C	0.02	0.0
Compound_44	COc1ccccc1OCCNCC(COc1cccc2c1c1ccccc1[nH]2)O	0.01	0.0
Compound_45	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.0	0.0
Compound_46	COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C	0.06	0.0
Compound_47	O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1	0.0	0.0
Compound_48	CCn1cc(C(=O)O)c(=O)c2c1nc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_49	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1COc2c(O1)cccc2	0.0	0.0
Compound_50	CC(C1C2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O	0.01	0.0
Compound_51	CC(NCCCC1(C(=O)N)c2ccccc2c2c1cccc2)C	0.03	0.0
Compound_52	CCCCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.91	1.0
Compound_53	COC(=O)C1=C(C)NC(=C(C1c1cccc2c1non2)C(=O)OC(C)C)C	0.01	0.0
Compound_54	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_55	CCOC(=O)C(NC(C(=O)N1CCCC1C(=O)O)C)CCc1ccccc1	0.01	0.0
Compound_56	NC(c1ccccc1)C(=O)NC1C2CCC(=C(N2C1=O)C(=O)O)Cl	0.02	0.0
Compound_57	CC(=O)NCCCS(=O)(=O)O	0.02	0.0
Compound_58	CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C	0.01	0.0
Compound_59	N#Cc1cc(c2ccncc2)c([nH]c1=O)C	0.02	0.0
Compound_60	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F	0.01	0.0
Compound_61	CNC1CCC(c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.34	0.0
Compound_62	FCCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F	0.0	0.0
Compound_63	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.01	0.0
Compound_64	NC1=NCC2N1c1ccccc1Cc1c2cccc1	0.0	0.0
Compound_65	CCN1CCCC1CNC(=O)c1c(OC)ccc(c1OC)Br	0.01	0.0
Compound_66	COC1CN(CCCOc2ccc(cc2)F)CCC1NC(=O)c1cc(Cl)c(cc1OC)N	0.03	0.0
Compound_67	COc1cc2nc(nc(c2cc1OC)N)N(CCCNC(=O)C1CCCO1)C	0.0	0.0
Compound_68	CCCCN(CC(c1cc(Cl)cc2c1c1ccc(cc1C2=Cc1ccc(cc1)Cl)Cl)O)CCCC	0.2	0.0
Compound_69	CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_70	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C	0.02	0.0
Compound_71	CCCCOCc1ccc(c(c1)OC)O	0.96	1.0
Compound_72	COc1ccc2c(c1C(F)(F)F)cccc2C(=S)N(CC(=O)O)C	0.08	0.0
Compound_73	CCc1nn(c(=O)n1CCOc1ccccc1)CCCN1CCN(CC1)c1cccc(c1)Cl	0.01	0.0
Compound_74	CCOC(=O)C(NC(C(=O)N1CC2(CC1C(=O)O)SCCS2)C)CCc1ccccc1	0.01	0.0
Compound_75	OCCNc1ccc(c(c1)N)OC	0.06	0.0
Compound_76	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.0	0.0
Compound_77	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_78	NCCCCC(C(=O)N1CCCC1C(=O)O)NC(C(=O)O)CCc1ccccc1	0.0	0.0
Compound_79	Nc1nnc(c(n1)N)c1cccc(c1Cl)Cl	0.02	0.0
Compound_80	CCCN1CCCCC1C(=O)Nc1c(C)cccc1C	0.02	0.0
Compound_81	CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21	0.29	0.0
Compound_82	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0
Compound_83	CCOC(=O)C(NC(C(=O)N1Cc2ccccc2CC1C(=O)O)C)CCc1ccccc1	0.02	0.0
Compound_84	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_85	Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O	0.03	0.0
Compound_86	CCOC(=O)C(NC1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.01	0.0
Compound_87	O=CC1CC2C(C1)C1CC2CC1OC	0.89	1.0
Compound_88	CCOC(=O)C(NC(C(=O)N1C2CCCC2CC1C(=O)O)C)CCc1ccccc1	0.01	0.0
Compound_89	NCCOCC1=C(C(=O)OCC)C(C(=C(N1)C)C(=O)OC)c1ccccc1Cl	0.01	0.0