Index	SMILES	Probability	Label
Compound_1	Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	0.07	0.0
Compound_2	CN(CCOC(c1ccccc1)c1ccccc1)C	0.0	0.0
Compound_3	COc1ccc(cc1OC)Cc1nccc2c1cc(OC)c(c2)OC	0.1	0.0
Compound_4	OC(=O)CCCCC1SCC2C1NC(=O)N2	0.02	0.0
Compound_5	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_6	Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.01	0.0
Compound_7	Clc1cc2NC=NS(=O)(=O)c2cc1S(=O)(=O)N	0.04	0.0
Compound_8	CN(CCN(c1ccccn1)Cc1ccc(cc1)Cl)C	0.0	0.0
Compound_9	Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2	0.05	0.0
Compound_10	CNCC(c1cccc(c1)O)O	0.02	0.0
Compound_11	CCN(CCOC(=O)c1ccc(cc1)N)CC	0.04	0.0
Compound_12	OCC(CS)S	0.29	0.0
Compound_13	Cc1onc(c1)C(=O)NNCc1ccccc1	0.09	0.0
Compound_14	CC(=O)Nc1nnc(s1)S(=O)(=O)N	0.01	0.0
Compound_15	OC(=O)c1cccnc1	0.12	0.0
Compound_16	OC(=O)C(Cc1ccc(c(c1)O)O)N	0.03	0.0
Compound_17	ClCCN(C(COc1ccccc1)C)Cc1ccccc1	0.0	0.0
Compound_18	c1ccc(cc1)CC1=NCCN1	0.0	0.0
Compound_19	OCCc1ccccc1	0.32	0.0
Compound_20	OC(=O)C(Cc1ccc(cc1)O)N	0.01	0.0
Compound_21	NCCCCCC(=O)O	0.01	0.0
Compound_22	Cn1cc[nH]c1=S	0.01	0.0
Compound_23	OCC(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)C	0.01	0.0
Compound_24	O=c1cc(n(n1c1ccccc1)C)C	0.08	0.0
Compound_25	CN(C(CN1c2ccccc2Sc2c1cccc2)C)C	0.0	0.0
Compound_26	COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_27	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C)C	0.0	0.0
Compound_28	COc1cccc(c1C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C)OC	0.01	0.0
Compound_29	O=C(Cc1ccccc1)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.0	0.0
Compound_30	CN(CCc1c[nH]c2c1cccc2)C	0.0	0.0
Compound_31	CCN(CCc1c[nH]c2c1cccc2)CC	0.01	0.0
Compound_32	OC(=O)c1ccccc1Nc1cccc(c1C)C	0.01	0.0
Compound_33	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1Cl	0.0	0.0
Compound_34	NC(C(=O)O)CC(C)C	0.03	0.0
Compound_35	CCOc1ccc(cc1)NC(=O)C	0.61	1.0
Compound_36	OC(=O)CCCCC1SSCC1	0.02	0.0
Compound_37	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2=O)C)C	0.91	1.0
Compound_38	CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC	0.02	0.0
Compound_39	CSCCC(C(=O)O)N	0.01	0.0
Compound_40	Nc1ccc(cc1)S(=O)(=O)N	0.02	0.0
Compound_41	NC(C(=O)O)Cc1ccccc1	0.01	0.0
Compound_42	O=C(Cc1ccccc1)NC(=O)N	0.12	0.0
Compound_43	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C	0.0	0.0
Compound_44	O=C1C=CC2(C(C1)CCC1C2CCC2(C1CCC2O)C)C	0.21	0.0
Compound_45	OCc1c(CO)cnc(c1O)C	0.02	0.0
Compound_46	NC(=O)c1ccccc1O	0.04	0.0
Compound_47	Nc1ccc(c(c1)O)C(=O)O	0.01	0.0
Compound_48	ClCCN(c1c[nH]c(=O)[nH]c1=O)CCCl	0.01	0.0
Compound_49	O=c1oc2ccccc2c(c1Cc1c(=O)oc2c(c1O)cccc2)O	0.83	1.0
Compound_50	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1ccccc1	0.01	0.0
Compound_51	CS(=O)(=O)C	0.92	1.0
Compound_52	C#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12	0.06	0.0
Compound_53	Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1	0.01	0.0
Compound_54	NC1CONC1=O	0.01	0.0
Compound_55	OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_56	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.01	0.0
Compound_57	NC(c1ccccc1)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.0	0.0
Compound_58	OCC(C(C(C(CO)O)O)O)O	0.29	0.0
Compound_59	OC(=O)c1ccccc1O	0.03	0.0
Compound_60	OCC1OC(CC1O)n1cc(c(=O)[nH]c1=O)C(F)(F)F	0.0	0.0
Compound_61	NC(C(=O)O)CCCN	0.02	0.0
Compound_62	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl	0.98	1.0
Compound_63	NC(=O)CC(C(=O)O)N	0.03	0.0
Compound_64	NC(C(=O)O)Cc1cnc[nH]1	0.02	0.0
Compound_65	O=C1CCC2(C(=C1)C(C)CC1C2CCC2(C1CCC2(OC(=O)C)C(=O)C)C)C	0.75	1.0
Compound_66	Nc1ccc(cc1)S(=O)(=O)Nc1nccs1	0.88	1.0
Compound_67	NC(C(=O)O)C(C)C	0.02	0.0
Compound_68	CC(C(C(=O)O)N)O	0.03	0.0
Compound_69	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC	0.49	0.0
Compound_70	Cc1nc2ccccc2c(=O)n1c1ccccc1C	0.02	0.0
Compound_71	CNCCC=C1c2ccccc2CCc2c1cccc2	0.04	0.0
Compound_72	OC(=O)C(Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_73	COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2	0.0	0.0
Compound_74	CCC(C(C(=O)O)N)C	0.02	0.0
Compound_75	O=S1(=O)NC(Cc2ccccc2)Nc2c1cc(c(c2)C(F)(F)F)S(=O)(=O)N	0.02	0.0
Compound_76	CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl	0.01	0.0
Compound_77	CCC(NCCNC(CO)CC)CO	0.94	1.0
Compound_78	OC(=O)C(CCCN=C(N)N)N	0.03	0.0
Compound_79	CCC(O)(C)C	0.92	1.0
Compound_80	O=C1CC2C(C1(C)CC2)(C)C	0.04	0.0
Compound_81	O=C1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O	0.04	0.0
Compound_82	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)CCC1=O)C	0.04	0.0
Compound_83	O=C1CCC2(C(=C1)CCC1C2(F)C(O)CC2(C1CCC2(C)O)C)C	0.09	0.0
Compound_84	CCN(CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)CC	0.04	0.0
Compound_85	COc1ccc2c3c1OC1C43CCN(C(C2)C4C=CC1O)C	0.04	0.0
Compound_86	CCOc1ccc2c3c1OC1C43CCN(C(C2)C4C=CC1O)C	0.03	0.0
Compound_87	CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C	0.06	0.0
Compound_88	CCCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.01	0.0
Compound_89	CCCC(C1(CC)C(=O)NC(=S)NC1=O)C	0.03	0.0
Compound_90	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C	0.02	0.0
Compound_91	C=CCC1(C(C)C)C(=O)NC(=O)NC1=O	0.21	0.0
Compound_92	Oc1ccc2c(c1)C13CCCCC3C(C2)N(CC1)C	0.17	0.0
Compound_93	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O	0.99	1.0
Compound_94	C1CCC(CC1)(N1CCCCC1)c1ccccc1	0.01	0.0
Compound_95	CCN(CCOC(=O)C1(CCCCC1)C1CCCCC1)CC	0.04	0.0
Compound_96	CCC1(CCC(=O)NC1=O)c1ccccc1	0.05	0.0
Compound_97	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	0.19	0.0
Compound_98	CCCC(C1(CC=C)C(=O)NC(=S)NC1=O)C	0.19	0.0
Compound_99	CCCCC1(CC)C(=O)NC(=O)NC1=O	0.03	0.0