Index	SMILES	Probability	Label
Compound_1	CC(=O)OCC(=O)C1(O)CCC2C1(C)CC(=O)C1C2CCC2=CC(=O)CCC12C	0.07	0.0
Compound_2	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.78	1.0
Compound_3	CCC1(CC)C(=O)NC(=O)N(C1=O)C	0.07	0.0
Compound_4	CCC1(NC(=O)N(C1=O)C)c1ccccc1	0.03	0.0
Compound_5	ClCCN(P1(=O)NCCCO1)CCCl	0.9	1.0
Compound_6	OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C	0.04	0.0
Compound_7	Oc1ccc2c(c1)CCC1C2CCC2(C1CC(C2O)O)C	0.19	0.0
Compound_8	Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C	0.19	0.0
Compound_9	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_10	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.0	0.0
Compound_11	COC(=O)C1C(CC2N(C1CC2)C)OC(=O)c1ccccc1	0.0	0.0
Compound_12	CCN(C(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.03	0.0
Compound_13	S=c1nc[nH]c2c1[nH]cn2	0.02	0.0
Compound_14	CNCCCN1c2ccccc2CCc2c1cccc2	0.0	0.0
Compound_15	CN(CCC=C1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_16	CN(CCCN1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_17	O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C	0.71	1.0
Compound_18	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1	0.0	0.0
Compound_19	CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.01	0.0
Compound_20	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1	0.0	0.0
Compound_21	CC(=O)Oc1ccccc1C(=O)O	0.01	0.0
Compound_22	OCC(C1OC(=O)C(=C1O)O)O	0.54	1.0
Compound_23	OCC1OC(CC1O)n1cc(F)c(=O)[nH]c1=O	0.0	0.0
Compound_24	CCN(CCNC(=O)c1ccc(cc1)N)CC	0.01	0.0
Compound_25	O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1	0.02	0.0
Compound_26	Fc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_27	OCC(c1ccccc1)C(=O)OC1CC2N(C(C1)C1C2O1)C	0.0	0.0
Compound_28	OC1CNC(C1)C(=O)O	0.02	0.0
Compound_29	NCC(c1ccc(c(c1)O)O)O	0.02	0.0
Compound_30	CNCC(c1ccc(c(c1)O)O)O	0.02	0.0
Compound_31	CCCc1cc(=O)[nH]c(=S)[nH]1	0.88	1.0
Compound_32	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C	0.0	0.0
Compound_33	NCCc1ccc(c(c1)O)O	0.07	0.0
Compound_34	CC(Cc1ccccc1)N	0.01	0.0
Compound_35	NNCCc1ccccc1	0.51	1.0
Compound_36	ClCCN(CCCl)C	0.38	0.0
Compound_37	CC(=O)SC1CC2=CC(=O)CCC2(C2C1C1CCC3(C1(CC2)C)CCC(=O)O3)C	0.81	1.0
Compound_38	S=P(N1CC1)(N1CC1)N1CC1	0.06	0.0
Compound_39	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.01	0.0
Compound_40	NC(C(S)(C)C)C(=O)O	0.01	0.0
Compound_41	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_42	NC(C(=O)O)CS	0.03	0.0
Compound_43	Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2=O)C	0.09	0.0
Compound_44	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_45	O=C1OCC2(C(C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.05	0.0
Compound_46	OC1CCC2(C(=CCC3C2CCC2(C3CCC2=O)C)C1)C	0.05	0.0
Compound_47	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_48	CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.01	0.0
Compound_49	CN1CCCC1c1cccnc1	0.01	0.0
Compound_50	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.0	0.0
Compound_51	O=C(C(c1cccnc1)(C)C)c1cccnc1	0.03	0.0
Compound_52	OCC1OC(CC1O)n1cc(I)c(=O)[nH]c1=O	0.0	0.0
Compound_53	O=Cc1c(COP(=O)(O)O)cnc(c1O)C	0.01	0.0
Compound_54	CC(C(c1cccc(c1)O)O)N	0.13	0.0
Compound_55	NNC(=O)c1ccncc1	0.1	0.0
Compound_56	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	0.01	0.0
Compound_57	CC(NNC(=O)c1ccncc1)C	0.06	0.0
Compound_58	CNC(=NC)NCc1ccccc1	0.09	0.0
Compound_59	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.92	1.0
Compound_60	O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1	0.01	0.0
Compound_61	CC(C(=O)O)N	0.02	0.0
Compound_62	OCC(C(=O)O)N	0.03	0.0
Compound_63	CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.92	1.0
Compound_64	C=CC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.0	0.0
Compound_65	OCC(CO)O	0.11	0.0
Compound_66	OC(=O)CC(C(=O)O)N	0.03	0.0
Compound_67	NC(=O)CCC(C(=O)O)N	0.01	0.0
Compound_68	OC(=O)CCC(C(=O)O)N	0.01	0.0
Compound_69	NCCCCC(C(=O)O)N	0.04	0.0
Compound_70	NC(C(=O)O)CSSCC(C(=O)O)N	0.01	0.0
Compound_71	OC(=O)CN(C(=N)N)C	0.02	0.0
Compound_72	OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.18	0.0
Compound_73	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.02	0.0
Compound_74	CCOC(=O)C1(CCN(CC1)C)c1ccccc1	0.01	0.0
Compound_75	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	0.02	0.0
Compound_76	CCC1(CC)C(=O)NC(=O)NC1=O	0.11	0.0
Compound_77	CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C1N2C)C	0.02	0.0
Compound_78	CCCC(COC(=O)N)(COC(=O)N)C	0.02	0.0
Compound_79	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)O	0.16	0.0
Compound_80	CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC	0.01	0.0
Compound_81	Nc1ccc(cc1)S(=O)(=O)N=C(N)N	0.48	0.0
Compound_82	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.02	0.0
Compound_83	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2C(=O)C)C)C	0.92	1.0
Compound_84	CCC(=O)OC1CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.52	1.0
Compound_85	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_86	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_87	CCc1nc(N)nc(c1c1ccc(cc1)Cl)N	0.06	0.0
Compound_88	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.04	0.0
Compound_89	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2(C)O)C)C	0.5	0.0
Compound_90	O=C1CC2CCC3C(C2(CC1C)C)CCC1(C3CCC1O)C	0.18	0.0
Compound_91	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C	0.08	0.0
Compound_92	CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1	0.01	0.0
Compound_93	O=C1C=C(C)C(=O)c2c1cccc2	0.2	0.0
Compound_94	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_95	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_96	CN(CCCN1c2ccccc2Sc2c1cccc2)C	0.0	0.0
Compound_97	COc1cc2c(cc1OC)CCN1C2CC(=O)C(C1)CC(C)C	0.01	0.0
Compound_98	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O	0.69	1.0