Index	SMILES	Probability	Label
Compound_1	CCCCCCC(CO)O	0.73	1.0
Compound_2	Clc1ccc(cc1)N(=O)=O	0.52	1.0
Compound_3	Nc1cc(cc(c1O)Cl)N(=O)=O	0.67	1.0
Compound_4	Oc1cccc(c1C)O	0.95	1.0
Compound_5	CCOc1cc(CCC(=O)C)ccc1O	0.8	1.0
Compound_6	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	0.8	1.0
Compound_7	CC(=O)Nc1ccc(cc1)O	0.79	1.0
Compound_8	COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1	0.14	0.0
Compound_9	Cn1cnc(c1Sc1ncnc2c1[nH]cn2)N(=O)=O	0.13	0.0
Compound_10	CCOC(=O)c1ccc(cc1)N	0.8	1.0
Compound_11	COc1ccc(cc1C(C)(C)C)O	0.94	1.0
Compound_12	COc1ccc(c(c1)C(C)(C)C)O	0.94	1.0
Compound_13	CCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_14	OC(=O)COCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_15	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.33	0.0
Compound_16	ClCCN(P1(=O)NCCCO1)CCCl	0.69	1.0
Compound_17	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_18	CCN(C(=O)c1cccc(c1)C)CC	0.52	1.0
Compound_19	OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F	0.71	1.0
Compound_20	O=C1OCC(=C1)C1CCC2(C1(C)C(O)CC1C2CCC2C1(C)CCC(C2)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)OC1CC(O)C(C(O1)C)O)O	0.06	0.0
Compound_21	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.41	0.0
Compound_22	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.33	0.0
Compound_23	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.08	0.0
Compound_24	O=CCCCC=O	0.75	1.0
Compound_25	COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl	0.02	0.0
Compound_26	OCCNc1ccc(cc1N(=O)=O)N	0.23	0.0
Compound_27	NNc1nncc2c1cccc2	0.15	0.0
Compound_28	CC(Cc1ccc(cc1)C(C(=O)O)C)C	0.58	1.0
Compound_29	Clc1ccc(c(c1)Cl)C1(OCC(O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.05	0.0
Compound_30	NC(C(=O)O)C(C)C	0.06	0.0
Compound_31	CN(C(=N)NC(=N)N)C	0.09	0.0
Compound_32	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.17	0.0
Compound_33	O=C1NC(=O)N(C1)N=Cc1ccc(o1)N(=O)=O	0.02	0.0
Compound_34	CN(C1C(=O)C(C(=O)N)C(=O)C2(C1C(O)C1C(C2=O)C(=O)c2c(C1(C)O)cccc2O)O)C	0.54	1.0
Compound_35	OCCCNC(=O)C(C(CO)(C)C)O	0.06	0.0
Compound_36	CCCCCCCNC(=N)NC(=N)NC	0.44	0.0
Compound_37	C=CCc1ccc2c(c1)OCO2	0.83	1.0
Compound_38	OS(=O)(=O)NC1CCCCC1	0.29	0.0
Compound_39	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.49	0.0
Compound_40	NS(=O)(=O)OCC12OCC3C(C2OC(O1)(C)C)OC(O3)(C)C	0.2	0.0
Compound_41	O=C1OC(=O)c2c1cc(cc2)C(=O)O	0.45	0.0
Compound_42	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.03	0.0
Compound_43	CCCCCCc1ccc(cc1O)O	0.84	1.0
Compound_44	C[n+]1ccc(cc1)c1cc[n+](cc1)C	0.26	0.0
Compound_45	NC(=O)c1cccnc1	0.71	1.0
Compound_46	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.12	0.0
Compound_47	O=c1ccc2c(o1)cccc2	0.62	1.0
Compound_48	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.16	0.0
Compound_49	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_50	CCCC(C(=O)O)CCC	0.91	1.0
Compound_51	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_52	S=C=NCCCCS(=O)C	0.47	0.0
Compound_53	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_54	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.99	1.0
Compound_55	CCCCC(C(=O)O)CC	0.94	1.0
Compound_56	CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C	0.09	0.0
Compound_57	ClCCN(P1(=O)NCCCO1)CCCl	0.69	1.0
Compound_58	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.8	1.0
Compound_59	CCOC(=O)c1ccccc1C(=O)OCC	0.23	0.0
Compound_60	CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.97	1.0
Compound_61	Fc1ccc(c(c1)F)CNC(=O)C1=CN2CC3OCCC(N3C(=O)C2C(=O)C1=O)C	0.05	0.0
Compound_62	OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C	0.02	0.0
Compound_63	OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.2	0.0
Compound_64	OC(=O)c1ccccc1O	0.29	0.0
Compound_65	Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	0.06	0.0