Index	SMILES	Probability	Label
Compound_1	CC(=O)OCc1ccccc1	0.98	1.0
Compound_2	CC(CC(=O)OCC=Cc1ccccc1)C	0.95	1.0
Compound_3	CCOC(=O)C=C	0.97	1.0
Compound_4	CCC(=O)OCCC(CCC=C(C)C)C	0.79	1.0
Compound_5	CCOC(=O)C	0.97	1.0
Compound_6	CC(=CC(=O)C)C	0.66	1.0
Compound_7	CCOC(=O)CC(=O)C	0.76	1.0
Compound_8	CCCCCCC(=O)OCC=C	0.99	1.0
Compound_9	CCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_10	OC(c1ccccc1)(C1CCCCC1)CCN1CCCCC1	0.0	0.0
Compound_11	CCOC(=O)C1(CCN(CC1)CCc1ccc(cc1)N)c1ccccc1	0.02	0.0
Compound_12	CCC(=O)OC(CCC=C(C)C)(C=C)C	0.43	0.0
Compound_13	CC(=O)NS(=O)(=O)c1ccc(cc1)N	0.12	0.0
Compound_14	Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C	0.02	0.0
Compound_15	Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1	0.01	0.0
Compound_16	COC(=O)C1C(O)CCC2C1CC1N(C2)CCc2c1[nH]c1c2cccc1	0.0	0.0
Compound_17	CC(CCCOC(=O)c1ccccc1C(=O)OCCCC(C)C)C	0.77	1.0
Compound_18	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.0	0.0
Compound_19	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_20	CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)O)(C)C)cccc2	0.01	0.0
Compound_21	OC(=O)C1CCCN1	0.03	0.0
Compound_22	c1scc(n1)c1nc2c([nH]1)cccc2	0.03	0.0
Compound_23	ClCCN(c1ccc(cc1)CC(C(=O)O)N)CCCl	0.1	0.0
Compound_24	OC(=O)c1ccc(cc1)N	0.01	0.0
Compound_25	CCN(CCCc1ccccc1)CCCc1ccccc1	0.01	0.0
Compound_26	COc1ccc(cc1)OC	0.84	1.0
Compound_27	CCC#CC(C1(CC=C)C(=O)NC(=O)N(C1=O)C)C	0.21	0.0
Compound_28	C=CCN1CCC23C(C1Cc1c3cc(cc1)O)CCCC2	0.15	0.0
Compound_29	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.41	0.0
Compound_30	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N	0.06	0.0
Compound_31	Nc1nc(=S)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_32	ClCCNC(=O)N(CCCl)N=O	0.09	0.0
Compound_33	NC1CC1c1ccccc1	0.01	0.0
Compound_34	CN(C(Cc1ccccc1)C)Cc1ccccc1	0.01	0.0
Compound_35	C#CC1(CCC2C1(C)CCC1C2CCC2=CC(CCC12)OC(=O)C)OC(=O)C	0.66	1.0
Compound_36	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_37	c1ccc(cc1)C=CCN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.0	0.0
Compound_38	COc1c2oc(=O)ccc2cc2c1occ2	0.06	0.0
Compound_39	CC(Cc1c[nH]c2c1cccc2)N	0.03	0.0
Compound_40	CNC(C(c1ccccc1)O)C	0.01	0.0
Compound_41	CC(Cc1ccccc1)N	0.01	0.0
Compound_42	CN(CCCN1c2ccccc2CCc2c1cc(Cl)cc2)C	0.01	0.0
Compound_43	CN(CCC=C1c2ccccc2C=Cc2c1cccc2)C	0.0	0.0
Compound_44	SC(C(C(=O)O)S)C(=O)O	0.35	0.0
Compound_45	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl	0.01	0.0
Compound_46	CCN1CC(C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1	0.0	0.0
Compound_47	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.01	0.0
Compound_48	Nc1c2CCCCc2nc2c1cccc2	0.04	0.0
Compound_49	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1	0.08	0.0
Compound_50	CN(CCOC(c1ccccc1C)c1ccccc1)C	0.0	0.0
Compound_51	CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N	0.02	0.0
Compound_52	CC(C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1)CN1CCOCC1	0.19	0.0
Compound_53	COc1ccc2c3c1OC1C3(CCN(C2)C)C=CC(C1)O	0.03	0.0
Compound_54	CC(=CCN1CCC2(C(C1Cc1c2cc(cc1)O)C)C)C	0.06	0.0
Compound_55	CCC(NC(=O)C1CN(C)C2C(=C1)c1cccc3c1c(C2)cn3C)CO	0.01	0.0
Compound_56	CCC(=O)c1ccc2c(c1)N(CC(N(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_57	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.0	0.0
Compound_58	Clc1ccc2c(c1)S(=O)(=O)N=C(N2)C	0.01	0.0
Compound_59	Nc1ccc(cc1)F	0.96	1.0
Compound_60	NC(=O)NCCCC(C(=O)O)N	0.06	0.0
Compound_61	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.0	0.0
Compound_62	COc1ccc(c(c1)C(C(N)C)O)OC	0.02	0.0
Compound_63	CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	0.01	0.0
Compound_64	CN1CCC23C4C1Cc1c3c(OC2CCC4)c(cc1)O	0.07	0.0
Compound_65	CC(=O)OC1(CCC2C1(C)CCC1C2C=C(C2=CC(=O)C3C(C12C)C3)Cl)C(=O)C	0.91	1.0
Compound_66	O=CC1=C(C)CCCC1(C)C	0.96	1.0
Compound_67	C=CCC1(O)CCC2C1(C)CCC1C2CCC2=CCCCC12	0.41	0.0
Compound_68	OC=C1CC2(C)C(CC1=O)CCC1C2CCC2(C1CCC2(C)O)C	0.11	0.0
Compound_69	O=C1CCC2C(=C1)CCC1C2CCC2(C1CCC2O)C	0.16	0.0
Compound_70	CCC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.35	0.0
Compound_71	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.01	0.0
Compound_72	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.0	0.0
Compound_73	O=C1CCC2C1(C)CCC1C2CCc2c1ccc(c2)OS(=O)(=O)O	0.04	0.0
Compound_74	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.01	0.0
Compound_75	CCN(C(C=C(c1cccs1)c1cccs1)C)C	0.26	0.0
Compound_76	CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N	0.36	0.0
Compound_77	CC1CC(OC(=O)C(c2ccccc2)O)CC(C1)(C)C	0.02	0.0
Compound_78	CCNC(Cc1cccc(c1)C(F)(F)F)C	0.02	0.0
Compound_79	CC(C(C)(C)C)O	0.87	1.0
Compound_80	C=CCN1CCC23C4(C1Cc1c3c(OC2C(=O)CC4)c(cc1)O)O	0.21	0.0
Compound_81	O=C1CCC2C34C1Oc1c4c(CC2N(CC3)C)ccc1O	0.08	0.0
Compound_82	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N1CCCCC1)C	0.08	0.0
Compound_83	CCOC(=O)C(c1ccccc1)(c1ccccc1)CCN1CCOCC1	0.04	0.0
Compound_84	CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1	0.03	0.0
Compound_85	CCC1CN(C)CCC1(OC(=O)CC)c1ccccc1	0.03	0.0
Compound_86	CCC(=O)OC1(CCN(CC1C)C)c1ccccc1	0.03	0.0
Compound_87	CCN(CCOCCOC(=O)C(c1ccccc1)(CC)CC)CC	0.06	0.0
Compound_88	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.0	0.0
Compound_89	CCC(=O)OC(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1	0.0	0.0
Compound_90	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.08	0.0
Compound_91	OCCOCCN1CCC(CC1)(C(=O)OCC)c1ccccc1	0.01	0.0
Compound_92	CC(C12CCC(O2)(CC1)C)C	0.56	1.0
Compound_93	CC1=CC(O)CC(C1)(C)C	0.08	0.0
Compound_94	OC1CCC2(C(C1)CC(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C	0.01	0.0
Compound_95	Oc1ccc2c(c1)CC=C1C2CCC2(C1CCC2=O)C	0.44	0.0