Index	SMILES	Probability	Label
Compound_1	CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC	0.11	0.0
Compound_2	CCCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_3	CCCCCCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_4	CCCCc1ccccc1	0.1	0.0
Compound_5	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.91	1.0
Compound_6	Clc1ccc(cc1)Cl	0.99	1.0
Compound_7	COC(=O)Nc1nc2c([nH]1)cccc2	0.89	1.0
Compound_8	C[Si](O[Si](C)(C)C)(C)C	0.27	0.0
Compound_9	CCCCCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_10	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	0.94	1.0
Compound_11	OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.97	1.0
Compound_12	CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC	0.98	1.0
Compound_13	O=C(c1ccccc1O)OCc1ccccc1	0.98	1.0
Compound_14	O=C(c1ccccc1)c1ccccc1	0.21	0.0
Compound_15	CCOC(=O)c1ccc(cc1)O	0.98	1.0
Compound_16	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	0.74	1.0
Compound_17	Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O	1.0	1.0
Compound_18	Oc1ccc(c(c1)O)C(=O)c1ccccc1	1.0	1.0
Compound_19	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.99	1.0
Compound_20	CCCCOC(=O)c1ccccc1C(=O)O	0.92	1.0
Compound_21	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.92	1.0
Compound_22	Oc1ccc2c(c1)cccc2	1.0	1.0
Compound_23	CC(c1ccc(cc1)O)(CC(C)(C)C)C	0.99	1.0
Compound_24	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.97	1.0
Compound_25	CCCC[Sn](CCCC)(CCCC)Cl	0.99	1.0
Compound_26	FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F	0.99	1.0
Compound_27	Sc1nc2c(s1)cccc2	0.98	1.0
Compound_28	CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2	0.01	0.0
Compound_29	C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O	0.99	1.0
Compound_30	CCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_31	CCNc1nc(NC(C)C)nc(n1)Cl	0.96	1.0
Compound_32	ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl	0.95	1.0
Compound_33	Cc1ccc(c(c1)n1nc2c(n1)cccc2)O	0.13	0.0
Compound_34	Oc1ccccc1Cc1ccccc1O	0.99	1.0
Compound_35	CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C	0.11	0.0
Compound_36	C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C	0.02	0.0
Compound_37	Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.09	0.0
Compound_38	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C	0.93	1.0
Compound_39	CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C	0.95	1.0
Compound_40	CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C	0.25	0.0
Compound_41	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_42	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.08	0.0
Compound_43	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.99	1.0
Compound_44	Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.08	0.0
Compound_45	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.99	1.0
Compound_46	Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O	0.98	1.0
Compound_47	OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.04	0.0
Compound_48	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C	0.05	0.0
Compound_49	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.02	0.0
Compound_50	CCN(CCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1)CC	0.04	0.0
Compound_51	COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.89	1.0
Compound_52	CC(C(Cc1ccc(c(c1)O)O)C)Cc1ccc(c(c1)O)O	0.97	1.0
Compound_53	OC(=O)Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O	0.72	1.0
Compound_54	CCCCC(COC(=O)c1ccc(cc1)O)CC	0.97	1.0
Compound_55	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_56	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C	0.94	1.0
Compound_57	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_58	Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O	0.99	1.0
Compound_59	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)O	0.99	1.0
Compound_60	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.6	1.0
Compound_61	ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl	0.73	1.0
Compound_62	O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.43	0.0
Compound_63	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br	0.98	1.0
Compound_64	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.03	0.0
Compound_65	c1ccc2c(c1)c1cc3ccc4c(c3cc1cc2)cccc4	1.0	1.0
Compound_66	C[Si]1(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C	0.94	1.0
Compound_67	CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O	0.97	1.0
Compound_68	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_69	CCC1(C(=O)NC(=NC1=O)[O-])c1ccccc1	0.06	0.0
Compound_70	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.03	0.0
Compound_71	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.4	0.0
Compound_72	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C	0.19	0.0
Compound_73	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.91	1.0
Compound_74	Oc1ccc(cc1)C(c1ccccc1)(C)C	1.0	1.0
Compound_75	Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O	0.99	1.0
Compound_76	Nc1n[nH]cn1	0.76	1.0
Compound_77	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.04	0.0
Compound_78	CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC	0.84	1.0
Compound_79	OC(=O)c1ccccc1	0.93	1.0
Compound_80	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.02	0.0
Compound_81	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O	0.04	0.0
Compound_82	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_83	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.03	0.0
Compound_84	CCC(=C(c1ccc(cc1)O)c1ccc(cc1)OCCN(C)C)c1ccccc1	0.15	0.0
Compound_85	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.02	0.0
Compound_86	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC	0.99	1.0
Compound_87	ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_88	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O	0.29	0.0
Compound_89	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O	0.99	1.0
Compound_90	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_91	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.89	1.0
Compound_92	Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1Cl	0.85	1.0
Compound_93	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C	0.99	1.0
Compound_94	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.01	0.0
Compound_95	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_96	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.97	1.0
Compound_97	CCC(c1ccc(cc1)O)(C)C	0.99	1.0
Compound_98	CC[C@@H](C(=O)O[C@H]1C[C@H](O)C=C2[C@H]1[C@@H](CC[C@H](C[C@H](CC(=O)[O-])O)O)[C@H](C=C2)C)C	0.11	0.0
Compound_99	Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl	0.17	0.0
Compound_100	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0
Compound_101	CC[C@H]([C@@H](c1ccc(cc1)O)CC)c1ccc(cc1)O	0.95	1.0
Compound_102	O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1	0.98	1.0
Compound_103	CCOC(=O)c1ccccc1C(=O)OCC	0.12	0.0
Compound_104	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.92	1.0
Compound_105	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC	0.38	0.0
Compound_106	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.94	1.0
Compound_107	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.51	1.0
Compound_108	CCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_109	Oc1ccc(cc1)C(=O)OCc1ccccc1	1.0	1.0
Compound_110	CCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_111	Oc1ccc(cc1C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_112	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.96	1.0
Compound_113	CC(c1ccc(cc1)O)(C)C	1.0	1.0
Compound_114	O=N(=O)c1cccc(c1)N(=O)=O	0.99	1.0
Compound_115	COC(=O)c1ccc(cc1)O	0.96	1.0
Compound_116	Oc1ccc(cc1)C(=O)O	0.89	1.0