Index	SMILES	Probability	Label
Compound_1	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C	0.94	1.0
Compound_2	O=C(C(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.92	1.0
Compound_3	O=C1NC(C(=O)N1c1ccc(c(c1)C(F)(F)F)N(=O)=O)(C)C	0.01	0.0
Compound_4	C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl	0.91	1.0
Compound_5	Oc1ccc(cc1)C(c1ccccc1)(C)C	1.0	1.0
Compound_6	CCCCCCCCCc1ccc(cc1)OCCOCCO	0.99	1.0
Compound_7	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_8	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_9	CC/C(=C(\c1ccc(cc1)O)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.03	0.0
Compound_10	CCN(CCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1)CC	0.04	0.0
Compound_11	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O	0.9	1.0
Compound_12	OC(=O)C(CC1=CC(=C(C(C1)(I)I)Oc1ccc(cc1)O)I)N	0.43	0.0
Compound_13	OC(=O)Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O	0.87	1.0
Compound_14	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_15	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_16	CCOC(=O)C(Oc1ccc(cc1)Cl)(C)C	0.04	0.0
Compound_17	CC(OC(=O)C(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)(C)C)C	0.04	0.0
Compound_18	OC(=O)[C@@H](Nc1ccccc1C(=O)c1ccccc1)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1	0.04	0.0
Compound_19	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C	0.05	0.0
Compound_20	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.95	1.0
Compound_21	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C	0.93	1.0
Compound_22	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2	0.01	0.0
Compound_23	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc2c1nc(Cl)nc2N	0.01	0.0
Compound_24	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_25	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1	0.08	0.0
Compound_26	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.97	1.0
Compound_27	Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.12	0.0
Compound_28	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.12	0.0
Compound_29	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	0.12	0.0
Compound_30	CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC	0.13	0.0
Compound_31	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_32	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	0.94	1.0
Compound_33	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.94	1.0
Compound_34	CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl	0.12	0.0
Compound_35	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.07	0.0
Compound_36	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_37	CN(C(=S)SSC(=S)N(C)C)C	0.93	1.0
Compound_38	CN(C(=S)[S-])C	0.94	1.0
Compound_39	CCNc1nc(NC(C)C)nc(n1)Cl	0.96	1.0
Compound_40	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C	0.08	0.0
Compound_41	CCNc1nc(NCC)nc(n1)Cl	0.95	1.0
Compound_42	C=CCOC(=O)C(OC(=O)c1cc(ccc1Cl)n1c(=O)cc(n(c1=O)C)C(F)(F)F)(C)C	0.08	0.0
Compound_43	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_44	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.98	1.0