Index	SMILES	Probability	Label
Compound_1	CC1CC(O)CC(C1)(C)C	0.48	0.0
Compound_2	Oc1cccc2c1C(=O)c1c(C2=O)cccc1O	0.97	1.0
Compound_3	COc1ccc(cc1)C1C(=O)c2c(C1=O)cccc2	0.95	1.0
Compound_4	CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC	0.98	1.0
Compound_5	COCCOC(=O)c1ccccc1C(=O)OCCOC	0.95	1.0
Compound_6	CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC	0.95	1.0
Compound_7	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.46	0.0
Compound_8	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.0	0.0
Compound_9	CC(=O)Nc1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_10	Oc1ccccc1C(=O)c1ccccc1	1.0	1.0
Compound_11	CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C	0.13	0.0
Compound_12	OCCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.0	0.0
Compound_13	CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C	0.8	1.0
Compound_14	O=C(c1ccccc1O)OCc1ccccc1	0.98	1.0
Compound_15	CCCCC(COC(=O)c1ccccc1O)CC	0.96	1.0
Compound_16	CCOC(=O)c1ccccc1O	0.97	1.0
Compound_17	CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC	0.63	1.0
Compound_18	COC(=O)c1ccccc1O	0.94	1.0
Compound_19	OC(C(=O)c1ccccc1)c1ccccc1	0.23	0.0
Compound_20	O=C(c1ccccc1)c1ccccc1	0.3	0.0
Compound_21	CC=Cc1ccc(c(c1)OC)OCc1ccccc1	0.89	1.0
Compound_22	COc1cc(C=O)ccc1OC	0.91	1.0
Compound_23	CC=Cc1ccc(c(c1)OC)OC(=O)Cc1ccccc1	0.85	1.0
Compound_24	CCOC(=O)c1ccc(cc1)O	0.98	1.0
Compound_25	O=C(c1ccccc1)OCc1ccccc1	0.96	1.0
Compound_26	c1ccc2c(c1)[nH]cc2	0.81	1.0
Compound_27	O=C1CCCC1	0.96	1.0
Compound_28	Clc1cc(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)N	0.01	0.0
Compound_29	CCOc1cc(C=O)ccc1O	0.97	1.0
Compound_30	COc1cc(C=O)ccc1O	0.93	1.0
Compound_31	CN(c1ccccc1)C	0.81	1.0
Compound_32	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0.95	1.0
Compound_33	O=Cc1ccc(cc1)C(C)C	0.98	1.0
Compound_34	CC(Cc1ccccc1)(N)C	0.01	0.0
Compound_35	COc1nc(OC)nc(c1)NS(=O)(=O)c1ccc(cc1)N	0.02	0.0
Compound_36	CCCCCC(=Cc1ccccc1)C=O	0.69	1.0
Compound_37	COc1cc(CCC(=O)C)ccc1O	0.94	1.0
Compound_38	CC(COC(=O)C=Cc1ccccc1)C	0.93	1.0
Compound_39	O=C(C=Cc1ccccc1)OCCCc1ccccc1	0.95	1.0
Compound_40	COc1ccc(cc1)COC=O	0.98	1.0
Compound_41	OC(=O)CCCCCCCC(=O)O	0.87	1.0
Compound_42	CC(=O)OC1CC2C(C1(C)CC2)(C)C	0.2	0.0
Compound_43	Oc1ccc(cc1)C1(c2ccc(cc2)O)C(=O)Nc2c1cccc2	0.9	1.0
Compound_44	COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1O)C	0.01	0.0
Compound_45	COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1=O)C	0.04	0.0
Compound_46	CCC1(C(=O)NCNC1=O)c1ccccc1	0.09	0.0
Compound_47	CCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.01	0.0
Compound_48	CN1CCCN=C1COC(=O)C(c1ccccc1)(C1CCCCC1)O	0.0	0.0
Compound_49	CCC1(CC)C(=O)NCC(C1=O)C	0.03	0.0
Compound_50	COc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C	0.03	0.0
Compound_51	CCC1(CCC(=O)NC1=O)c1ccc(cc1)N	0.68	1.0
Compound_52	COC1=CC(=O)CC(C21Oc1c(C2=O)c(OC)cc(c1Cl)OC)C	0.55	1.0
Compound_53	C#CC1(CCCCC1)OC(=O)N	0.14	0.0
Compound_54	C=CC(OC(=O)c1ccccc1)(CCC=C(C)C)C	0.44	0.0
Compound_55	C=CC(CCC=C(C)C)(O)C	0.21	0.0
Compound_56	NC(=O)NO	0.05	0.0
Compound_57	OC(=O)C(=O)C	0.14	0.0
Compound_58	OCC(=O)C1(O)CCC2C1(C)CC(O)C1(C2CCC2=CC(=O)CCC12C)F	0.11	0.0
Compound_59	O=C1OC(C(=O)N1C)(C)C	0.42	0.0
Compound_60	CC1=CCCC(C1C=C(C(=O)C)C)(C)C	0.59	1.0
Compound_61	Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.03	0.0
Compound_62	Nc1ccc(cc1)S(=O)(=O)NC(=O)c1ccccc1	0.11	0.0
Compound_63	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.13	0.0
Compound_64	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.1	0.0
Compound_65	Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C	0.02	0.0
Compound_66	OC1CCC2(C(C1)CC(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C	0.01	0.0
Compound_67	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.99	1.0
Compound_68	CC(c1cccc(c1O)C(C)(C)C)(C)C	0.99	1.0
Compound_69	Nc1ccc(c2c1C(=O)c1ccccc1C2=O)N	0.18	0.0
Compound_70	CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1	0.0	0.0
Compound_71	CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1	0.03	0.0
Compound_72	Ic1cc(Cl)c2c(c1O)nccc2	0.71	1.0
Compound_73	C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.0	0.0
Compound_74	COC(=O)C1C(OC)C(CC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.05	0.0
Compound_75	COC(=O)c1ccccc1C(=O)OC	0.92	1.0
Compound_76	CCCOC(=O)c1ccccc1C(=O)OCCC	0.24	0.0
Compound_77	C=CCOC(=O)c1ccccc1C(=O)OCC=C	0.96	1.0
Compound_78	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	0.74	1.0
Compound_79	COc1ccc(c(c1)O)C(=O)c1ccccc1O	0.99	1.0
Compound_80	Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O	1.0	1.0
Compound_81	Oc1ccc(c(c1)O)C(=O)c1ccccc1	1.0	1.0
Compound_82	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.99	1.0
Compound_83	CCCCOC(=O)c1ccccc1C(=O)O	0.92	1.0
Compound_84	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.0	0.0
Compound_85	CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C	0.0	0.0
Compound_86	CCN(CCOC(=O)c1ccc(cc1Cl)N)CC	0.05	0.0
Compound_87	ClC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl	0.0	0.0
Compound_88	CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C	0.19	0.0
Compound_89	CC1NCCOC1c1ccccc1	0.01	0.0
Compound_90	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N	0.01	0.0
Compound_91	FC(c1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N)(F)F	0.01	0.0
Compound_92	OCC(COC(=O)c1ccc(cc1)N)O	0.05	0.0
Compound_93	Cc1ccc2c(c1)n[nH]n2	0.7	1.0
Compound_94	CCN(CC(=O)Nc1c(C)cccc1C)CC	0.01	0.0
Compound_95	COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C	0.04	0.0
Compound_96	OC1CC(=CC(C1O)O)C(=O)O	0.64	1.0