Index	SMILES	Probability	Label
Compound_1	O=C1NC(c2c1cccc2)(O)c1ccc(c(c1)S(=O)(=O)N)Cl	0.0	0.0
Compound_2	OC(c1ccccc1)(C1CCCCC1)CCN1CCCC1	0.0	0.0
Compound_3	OC(c1ccccc1)(C1CCCC1)CCN1CCCCC1	0.01	0.0
Compound_4	CN1C(=O)CC(C1=O)(C)c1ccccc1	0.07	0.0
Compound_5	CC1CCC2C31CCC(C(C3)C2(C)C)(C)O	0.14	0.0
Compound_6	CC1(CC)CC(=O)NC1=O	0.01	0.0
Compound_7	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.45	0.0
Compound_8	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O	0.25	0.0
Compound_9	C=CC(OC(=O)C(C)C)(CCC=C(C)C)C	0.48	0.0
Compound_10	CCCC(=O)OC(CCC=C(C)C)(C=C)C	0.5	0.0
Compound_11	CCCC(COC(=O)N)(COC(=O)NC(C)C)C	0.01	0.0
Compound_12	CC1=CC(=O)CC(C1)(C)C	0.42	0.0
Compound_13	CCC(CCCC(C)C)(O)C	0.67	1.0
Compound_14	C=CC(CCC=C(C)C)(O)C	0.21	0.0
Compound_15	CCC(=O)C	0.99	1.0
Compound_16	CC(=C)C(=O)O	0.67	1.0
Compound_17	CC(=O)C=CC1C(=CCC(C1(C)C)C)C	0.72	1.0
Compound_18	CC(=O)C=CC1=C(C)CCC(C1(C)C)C	0.94	1.0
Compound_19	CC(=O)C=CC1=C(C)CCCC1(C)C	0.96	1.0
Compound_20	OCC(C(C(=O)NCCC(=O)O)O)(C)C	0.01	0.0
Compound_21	Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_22	CCC(=O)OC(C1CCC(=CC1)C)(C)C	0.53	1.0
Compound_23	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_24	O=CC(Cc1ccc(cc1)C(C)(C)C)C	0.99	1.0
Compound_25	CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl	0.62	1.0
Compound_26	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.26	0.0
Compound_27	CN1CCC2=C(C1)C(c1ccccc1)c1c2cccc1	0.01	0.0
Compound_28	CN1CCN(CC1)C(c1ccccc1)c1ccccc1	0.0	0.0
Compound_29	Clc1ccc(cc1)C(c1ccccc1)N1CCN(CC1)Cc1ccc(cc1)C(C)(C)C	0.01	0.0
Compound_30	Nc1c(C)n(n(c1=O)c1ccccc1)C	0.81	1.0
Compound_31	O=C1C(c2ccccc2)C(=O)c2c1cccc2	0.96	1.0
Compound_32	CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C	0.7	1.0
Compound_33	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.01	0.0
Compound_34	O=C1C=C(O)c2c(C1=O)cccc2	0.8	1.0
Compound_35	CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC	0.02	0.0
Compound_36	CN(CCOC(c1ccccc1C)c1ccccc1)C	0.0	0.0
Compound_37	O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1	0.98	1.0
Compound_38	O=C(c1ccccc1C(=O)Oc1ccccc1)Oc1ccccc1	0.98	1.0
Compound_39	CCOC(=O)c1ccccc1C(=O)OCC	0.12	0.0
Compound_40	CC(COC(=O)c1ccccc1C(=O)OCC(C)C)C	0.1	0.0
Compound_41	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.92	1.0
Compound_42	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.38	0.0
Compound_43	CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC	0.62	1.0
Compound_44	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC	0.62	1.0
Compound_45	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C	0.0	0.0
Compound_46	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.94	1.0
Compound_47	CCCCOC(=O)c1ccccc1C(=O)OCC(CCCC)CC	0.9	1.0
Compound_48	CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC	0.96	1.0
Compound_49	CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC	0.0	0.0
Compound_50	CN1CCC(CC1)N(c1ccccc1)Cc1cccs1	0.02	0.0
Compound_51	CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_52	CCN(C(C=C(c1cccs1)c1cccs1)C)CC	0.34	0.0
Compound_53	CN(CCC(c1ccccn1)c1ccccc1)C	0.0	0.0
Compound_54	CN(CCC(c1ccccn1)c1ccc(cc1)Br)C	0.0	0.0
Compound_55	CN1C(=O)CC(C1=O)c1ccccc1	0.02	0.0
Compound_56	CCN1C(=O)NC(C1=O)c1ccccc1	0.02	0.0
Compound_57	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC	0.01	0.0
Compound_58	NNc1nncc2c1cccc2	0.02	0.0
Compound_59	O=C(NC1C(=O)N2C1SC(C2C(=O)O)(C)C)COc1ccccc1	0.0	0.0
Compound_60	CC(CCOC(=O)c1ccccc1O)C	0.98	1.0
Compound_61	O=C(c1ccccc1O)OCCc1ccccc1	0.98	1.0
Compound_62	CCc1cc2c(cc1C(=O)C)C(C)(C)CCC2(C)C	0.98	1.0
Compound_63	O=C1CC(=NN1c1ccccc1)C	0.03	0.0
Compound_64	Nc1ccc(c(c1)C(=O)O)O	0.02	0.0
Compound_65	CC1CCC(C(C1)O)C(=C)C	0.27	0.0
Compound_66	CC1=CC(=O)C(CC1)C(C)C	0.61	1.0
Compound_67	Cc1ccc(c(c1)O)C(C)C	0.99	1.0
Compound_68	O=Cc1ccccc1O	0.97	1.0
Compound_69	COc1ccccc1O	0.1	0.0
Compound_70	NCCCC(Nc1cc(OC)cc2c1nccc2)C	0.0	0.0
Compound_71	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.04	0.0
Compound_72	CNC(C(c1ccccc1)O)C	0.01	0.0
Compound_73	CCN(C(C(=O)c1ccccc1)C)CC	0.04	0.0
Compound_74	CCN(C(=O)N1CCN(CC1)C)CC	0.0	0.0
Compound_75	COc1ccccc1OC	0.61	1.0
Compound_76	Clc1cc2NC(=NS(=O)(=O)c2cc1S(=O)(=O)N)CSCc1ccccc1	0.05	0.0
Compound_77	CCN(c1ccccc1)CC	0.74	1.0
Compound_78	c1ccc(cc1)CN(c1ccccc1)CC1=NCCN1	0.0	0.0
Compound_79	CN(CCN(c1ccccn1)Cc1cccs1)C	0.0	0.0
Compound_80	CN(CCN(c1ccccn1)Cc1ccccc1)C	0.0	0.0
Compound_81	COc1ccc(cc1)CN(c1ccccn1)CCN(C)C	0.0	0.0
Compound_82	CCCCCC(=Cc1ccccc1)C(OC)OC	0.7	1.0
Compound_83	Nc1ccc2c(c1)nc1c(c2)ccc(c1)N	0.47	0.0
Compound_84	OCC(COc1ccccc1OC)O	0.05	0.0
Compound_85	C=CCc1ccc(c(c1)OC)OC	0.46	0.0
Compound_86	CC=Cc1ccc(c(c1)OC)OC	0.62	1.0
Compound_87	COc1cc(C)ccc1O	0.57	1.0
Compound_88	CCOC(=O)c1ccc(cc1)N	0.94	1.0
Compound_89	CCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_90	Oc1ccc(cc1)C(=O)OCc1ccccc1	1.0	1.0
Compound_91	CCCNC(=O)NS(=O)(=O)c1ccc(cc1)Cl	0.01	0.0
Compound_92	CCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_93	Nc1ccc(c(n1)N)N=Nc1ccccc1	0.04	0.0
Compound_94	c1ccc2c(c1)n[nH]n2	0.8	1.0
Compound_95	Cc1ccc(c(c1)O)C	0.98	1.0
Compound_96	CC(C=O)CC	0.98	1.0
Compound_97	CN1CCCCC1C(=O)Nc1c(C)cccc1C	0.02	0.0
Compound_98	Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O	0.88	1.0