Index	SMILES	Probability	Label
Compound_1	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.09	0.0
Compound_2	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.08	0.0
Compound_3	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O	0.96	1.0
Compound_4	C[C@H]1CCCC(=O)CCC/C=C/c2c(C(=O)O1)c(O)cc(c2)O	0.95	1.0
Compound_5	COc1cc(C=O)ccc1O	0.67	1.0
Compound_6	Oc1ccc(c(c1)Cl)c1ccccc1	0.99	1.0
Compound_7	OC(=O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.83	1.0
Compound_8	O=c1ccoc(c1O)C	0.36	0.0
Compound_9	OC(=O)c1cccc(c1)N(=O)=O	0.73	1.0
Compound_10	CCCCCCC(O)C	0.64	1.0
Compound_11	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)CC	0.46	0.0
Compound_12	Oc1cc(C)c(c(c1)C)Cl	0.97	1.0
Compound_13	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.1	0.0
Compound_14	ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC	0.54	1.0
Compound_15	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O	0.87	1.0
Compound_16	CCCCC/C=C\C=C\C(=O)OCC	0.87	1.0
Compound_17	Fc1ccc(c(c1)c1ncoc1c1ccc2n(c1)c(nn2)C(C)C)F	0.45	0.0
Compound_18	COc1ccc(c(c1)OC)CN1c2ccc(cc2[C@](C1=O)(C)c1c(Cl)cccc1C(=O)N(Cc1cccnc1)CC)Cl	0.15	0.0
Compound_19	CCCCCCCCOC(=O)c1ccc(cc1)O	1.0	1.0
Compound_20	Oc1cccc(c1)C[C@H]1C(=O)OC[C@@H]1Cc1cccc(c1)O	0.7	1.0
Compound_21	CN1CCc2c3[C@H]1Cc1ccc(c(c1c3ccc2)O)O	0.18	0.0
Compound_22	Cc1cc(ccc1N)N=Nc1ccccc1C	0.81	1.0
Compound_23	CCCCCCc1ccc(cc1O)O	0.84	1.0
Compound_24	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.9	1.0
Compound_25	CCOC(=O)c1ccccc1c1c2cc(C)c(cc2[o+]c2c1cc(C)c(c2)NCC)NCC	0.23	0.0
Compound_26	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC	0.78	1.0
Compound_27	Oc1ccc(cc1)Cl	0.97	1.0
Compound_28	COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.99	1.0
Compound_29	CCCCCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_30	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C	1.0	1.0
Compound_31	O=Nc1ccc(cc1)Nc1ccccc1	0.93	1.0
Compound_32	CCCCOCCOCCOCc1cc2OCOc2cc1CCC	0.92	1.0
Compound_33	Nc1ccc(cc1)Oc1ccc(c(c1)N)N	0.63	1.0
Compound_34	N=C1C=CC(=C(c2ccc(cc2)N)c2ccc(cc2)N)C=C1	0.78	1.0
Compound_35	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.91	1.0
Compound_36	O=N(=O)c1ccccc1O	0.94	1.0
Compound_37	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.93	1.0
Compound_38	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.54	1.0
Compound_39	O=N(=O)c1cc(C)c(c(c1)N(=O)=O)O	0.95	1.0
Compound_40	COc1cc(C=O)c(cc1OC)OC	0.64	1.0
Compound_41	CNC(=O)ON=C(SC)C	0.26	0.0
Compound_42	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	1.0	1.0
Compound_43	CCc1ccccc1O	0.83	1.0
Compound_44	CCNc1nc(NC(C)C)nc(n1)SC	0.69	1.0
Compound_45	C1CCC(CC1)N=C=NC1CCCCC1	0.49	0.0
Compound_46	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C	0.24	0.0
Compound_47	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_48	CCCN(C(=O)SCC)CCC	0.84	1.0
Compound_49	Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.31	0.0
Compound_50	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC	0.41	0.0
Compound_51	CC(c1ccccc1)(OOC(c1ccccc1)(C)C)C	0.89	1.0
Compound_52	Cc1cc(C)cc(c1)O	0.94	1.0
Compound_53	CC(C(C(C(S)(C)C)(C)C)(C)C)C	0.89	1.0
Compound_54	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.92	1.0
Compound_55	COc1c2ccc(=O)oc2cc2c1cco2	0.33	0.0
Compound_56	CCCCCCCCn1sccc1=O	0.47	0.0
Compound_57	CCCCCCCC/C=C\CCCCCCCC(=O)O	0.43	0.0
Compound_58	c1ccc2c(n1)c1ncccc1cc2	0.97	1.0
Compound_59	CCCCCCCCCCCCOS(=O)(=O)[O-]	0.7	1.0
Compound_60	O=C(C(C)(C)C)C1C(=O)c2c(C1=O)cccc2	0.66	1.0