Index	SMILES	Probability	Label
Compound_1	Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1	0.06	0.0
Compound_2	NCCSS(=O)(=O)O	0.09	0.0
Compound_3	Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1	0.01	0.0
Compound_4	CCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_5	ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C)CCCl	0.26	0.0
Compound_6	CC1OC(C(C1O)O)n1cc(F)c(=O)[nH]c1=O	0.0	0.0
Compound_7	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl	0.0	0.0
Compound_8	Oc1ccc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.95	1.0
Compound_9	OC(=O)c1ccccc1C(=O)O	0.61	1.0
Compound_10	COc1cc(C)cc(c1)O	0.96	1.0
Compound_11	CCNC(Cc1cccc(c1)C(F)(F)F)C	0.02	0.0
Compound_12	ClC(=O)C(C)(C)C	0.96	1.0
Compound_13	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_14	OCC1OC(O)C(C(C1O)O)N	0.04	0.0
Compound_15	OCCC(CC(C)(C)C)C	0.57	1.0
Compound_16	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)C1(N)CCCCC1	0.0	0.0
Compound_17	CCCCCOC(=O)C=Cc1ccccc1	0.94	1.0
Compound_18	OC(=O)C1N2C(=O)C(C2SC1(C)C)N1C(=O)C(NC1(C)C)c1ccccc1	0.0	0.0
Compound_19	CC(CC(O)(C)C)OC(C(Cl)(Cl)Cl)O	0.73	1.0
Compound_20	CC1N=C(OC1c1ccccc1)N	0.05	0.0
Compound_21	O=CCC(CCCC(OC)(C)C)C	0.26	0.0
Compound_22	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC	0.62	1.0
Compound_23	CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC	0.43	0.0
Compound_24	CCOC(=O)C1(CCN(CC1)CCOCc1ccccc1)c1ccccc1	0.03	0.0
Compound_25	O=C(N(c1ccc(cc1)OC(=O)c1ccco1)C)C(Cl)Cl	0.16	0.0
Compound_26	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.0	0.0
Compound_27	ClCCNP1(=O)OCCCN1CCCl	0.04	0.0
Compound_28	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)n1nc2c(n1)cccc2	0.97	1.0
Compound_29	COc1ccc2c3c1OC1C43CCN(C(C2)C4CCC1OC(=O)C)C	0.02	0.0
Compound_30	Clc1ccc2c(c1)nn(n2)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_31	Clc1ccc2c(c1)nn(n2)c1cc(C)cc(c1O)C(C)(C)C	0.98	1.0
Compound_32	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F	0.01	0.0
Compound_33	Cc1cc2c(o1)c(C)c1c(c2)c(C)cc(=O)o1	0.03	0.0
Compound_34	CC(NCC(c1ccc(cc1)NS(=O)(=O)C)O)C	0.0	0.0
Compound_35	CN1CCC(=C2c3ccccc3CCc3c2nccc3)CC1	0.0	0.0
Compound_36	COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1	0.69	1.0
Compound_37	O=C=NS(=O)(=O)c1ccc(cc1)C	0.47	0.0
Compound_38	CC(OC(=O)c1ccc(cc1)O)C	0.97	1.0
Compound_39	Clc1cccc(c1NC1=NCCN1)Cl	0.01	0.0
Compound_40	CC(COC(=O)c1ccc(cc1)O)C	0.99	1.0
Compound_41	OC(=O)C(Cc1c[nH]c2c1cc(O)cc2)N	0.01	0.0
Compound_42	CCC1C2CC3N(C1O)C1C2C(O)C2(C3N(C)c3c2cccc3)C1	0.02	0.0
Compound_43	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.02	0.0
Compound_44	OCC=Cc1ccccc1	0.82	1.0
Compound_45	CSCC(=O)OCC	0.95	1.0
Compound_46	O=C(C(c1ccccc1)C(=O)O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.01	0.0
Compound_47	COC(=O)c1c(C)cc(c(c1O)C)O	0.95	1.0
Compound_48	O=C1CCC2C(=C1O)CCC1C2CCC2(C1CCC2O)C	0.26	0.0
Compound_49	CC(Cc1ccc2c(c1)OCO2)N	0.71	1.0
Compound_50	CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2	0.0	0.0
Compound_51	NC(=NN=Cc1c(Cl)cccc1Cl)N	0.01	0.0
Compound_52	c1ccc2c(c1)c(ccc2c1nc2c(o1)cccc2)c1nc2c(o1)cccc2	0.77	1.0
Compound_53	OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C	0.02	0.0
Compound_54	O=C1C(NC(=O)c2c(C)onc2c2c(F)cccc2Cl)C2N1C(C(=O)O)C(S2)(C)C	0.0	0.0
Compound_55	O=C(c1ccccc1)OCC=Cc1ccccc1	0.97	1.0
Compound_56	CC(C1OCC=CCO1)C	0.84	1.0
Compound_57	CCCCC(COC(=O)C=Cc1ccc(cc1)OC)CC	0.96	1.0
Compound_58	COCc1ccc(c(c1)OC)O	0.77	1.0
Compound_59	CN1CCCCC1CCN1c2ccccc2Sc2c1cc(cc2)S(=O)C	0.01	0.0
Compound_60	CN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.05	0.0
Compound_61	COCc1ccc(c(c1)OCC)O	0.92	1.0
Compound_62	CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC	0.01	0.0
Compound_63	CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C	0.0	0.0
Compound_64	CNCCc1ccccn1	0.0	0.0
Compound_65	Oc1[nH]c2c(c1O)cccc2	0.55	1.0
Compound_66	CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2c1cccc2	0.0	0.0
Compound_67	O=CCC(CCCC(C)C)C	0.82	1.0
Compound_68	CC1=CC(=O)C(CC1)C(C)C	0.61	1.0
Compound_69	CCCCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC	0.97	1.0
Compound_70	CCCCCCOC(=O)c1ccccc1O	0.98	1.0
Compound_71	CCOC(=O)CC1(C)OCC(O1)C	0.51	1.0
Compound_72	CCOC(=O)CC1(C)OCCO1	0.85	1.0
Compound_73	CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC	0.84	1.0
Compound_74	C=CCOc1ccccc1OCC(CNC(C)C)O	0.01	0.0
Compound_75	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_76	C1CCC(NC1)CC(C1CCCCC1)C1CCCCC1	0.02	0.0
Compound_77	COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1	0.69	1.0
Compound_78	O=CC(Cc1ccc(cc1)CC(C)C)C	0.97	1.0
Compound_79	OC(COc1ccc(cc1)NC(=O)C)CNC(C)C	0.0	0.0
Compound_80	COC(=O)NN=Cc1cn(O)c2c(n1O)cccc2	0.16	0.0
Compound_81	CC1(C)C2CCC3(C1C2)CO3	0.6	1.0
Compound_82	C=CC(OC(=O)Cc1ccccc1)(CCC=C(C)C)C	0.32	0.0
Compound_83	CCCCCCCCCCCC1CCCC(=O)O1	0.97	1.0
Compound_84	CCCCCCCCC1CCCC(=O)O1	0.97	1.0
Compound_85	C=CC1(C)CCCC(O1)(C)C	0.94	1.0
Compound_86	CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1	0.0	0.0
Compound_87	Cc1ccc2c(c1)nc(o2)c1ccccc1	0.8	1.0
Compound_88	O=CC(C(C(C(CO)O)O)O)NC(=O)C	0.04	0.0
Compound_89	OCCC(CCC=C(C)C)C	0.19	0.0
Compound_90	CCCCC(=O)OCCC(CCC=C(C)C)C	0.77	1.0
Compound_91	Cc1c[nH]nc1	0.79	1.0
Compound_92	CC(NCC(c1ccc(c(c1)O)O)O)C	0.0	0.0
Compound_93	CC(=C)C1CCC(C(=O)C1)C	0.28	0.0