Index	SMILES	Probability	Label
Compound_1	CCCCC(C(=O)O)CC	0.94	1.0
Compound_2	CCOC(=O)c1ccccc1C(=O)OCC	0.23	0.0
Compound_3	Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	0.06	0.0
Compound_4	[O-]C(=O)c1ccccc1O	0.24	0.0
Compound_5	CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O	0.97	1.0
Compound_6	C/C(=C\C=C\C(=C\C(=O)O)\C)/C=C/C1=C(C)CCCC1(C)C	0.09	0.0
Compound_7	Fc1ccc(c(c1)F)CNC(=O)c1cn2C[C@@H]3OCC[C@H](N3C(=O)c2c(c1=O)O)C	0.01	0.0
Compound_8	OC/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.2	0.0
Compound_9	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.8	1.0
Compound_10	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C	0.02	0.0
Compound_11	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.12	0.0
Compound_12	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_13	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_14	CCCC(C(=O)O)CCC	0.91	1.0
Compound_15	ClCCN(P1(=O)NCCCO1)CCCl	0.69	1.0
Compound_16	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.71	1.0
Compound_17	OCCCNC(=O)C(C(CO)(C)C)O	0.06	0.0
Compound_18	O=CCCCC=O	0.75	1.0
Compound_19	OCCNc1ccc(cc1N(=O)=O)N	0.23	0.0
Compound_20	CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC	0.17	0.0
Compound_21	CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1	0.49	0.0
Compound_22	C[n+]1ccc(cc1)c1cc[n+](cc1)C	0.26	0.0
Compound_23	COc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_24	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_25	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.33	0.0
Compound_26	CCN(C(=O)c1cccc(c1)C)CC	0.52	1.0
Compound_27	O=C1NC(=O)N(C1)N=Cc1ccc(o1)N(=O)=O	0.02	0.0
Compound_28	Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.99	1.0
Compound_29	CCCCCCC(CO)O	0.73	1.0
Compound_30	Nc1cc(cc(c1O)Cl)N(=O)=O	0.67	1.0
Compound_31	Oc1cccc(c1C)O	0.95	1.0
Compound_32	COC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1	0.14	0.0
Compound_33	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.06	0.0
Compound_34	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.41	0.0
Compound_35	CN(C(=N)NC(=N)N)C	0.09	0.0
Compound_36	[O-]S(=O)(=O)NC1CCCCC1	0.34	0.0
Compound_37	CCOc1cc(CCC(=O)C)ccc1O	0.8	1.0