Index	SMILES	Probability	Label
Compound_1	Fc1ccc2c(c1)OCc1c(C2=Cc2ccc3c(c2)[nH]c(=O)[nH]3)cccc1	0.03	0.0
Compound_2	Fc1ccc(cc1)[C@H](N1C(=O)O[C@](C1=O)(Cc1ccccc1)c1[nH]c2c(n1)c(F)ccc2)C	0.04	0.0
Compound_3	OCC(=O)C1CC[C@@H]2[C@]1(C=O)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.23	0.0
Compound_4	N#N=CC(=O)C12CC[C@H]3[C@H]([C@@H]1CCC2[C@H](O)C)CC=C1C3(C)CCC(=O)C1	0.07	0.0
Compound_5	CC[C@@](n1ncc2c1cccc2NS(=O)(=O)C)(c1ccc(cc1)Cl)CO	0.25	0.0
Compound_6	CCCC1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CC=C3[C@]([C@H]2[C@H](C1)O)(C)C=CC(=O)C3)C	0.29	0.0
Compound_7	N#Cc1ccc(cc1C)N1N=C(CC1c1ccc(cc1)F)c1ccc(cc1)C(=O)O	0.09	0.0
Compound_8	CC(Cn1nc(c(c1c1ccc(cc1)F)c1ccc2c(c1)NC(=O)CO2)C)C	0.3	0.0
Compound_9	CCOc1cc(ccc1C(=O)O)C1=NN([C@H](C1)C1CCCC1)c1ccc(c(c1)C)C#N	0.07	0.0
Compound_10	COc1ccccc1c1c[nH]c2c1cccc2NS(=O)(=O)C	0.73	1.0
Compound_11	CCOc1ncc(c2c1[C@@H](C(C(=O)N)C(=N2)C)c1ccc(cc1OC)C#N)C	0.48	0.0
Compound_12	Fc1ccc(cc1)CCc1cc[nH]c(=NC(=O)N)c1	0.01	0.0
Compound_13	OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)OC(=O)C(C)C	0.07	0.0
Compound_14	N#Cc1ccc(cc1)N1N=C(CC1c1ccc(cc1)F)c1ccc2c(c1)oc(=O)[nH]2	0.05	0.0
Compound_15	N#CN=c1[nH]c2c(n1[C@H]1C[C@@H]3N(C1)CCOC3)ccc(c2)/C=C\1/c2ccc(cc2OCc2c1cccc2F)F	0.0	0.0
Compound_16	Fc1ccc(cc1)c1n(CCCC(F)(F)F)nc(c1c1ccc2c(c1)NC(=O)CO2)C	0.11	0.0
Compound_17	COc1cc(NS(=O)(=O)C)c2c(c1)c(c([nH]2)C)c1cc(F)ccc1OC	0.69	1.0
Compound_18	O=C1COc2c(N1)cc(cc2)N1C[C@@H](C)OC[C@H]1c1ccccc1F	0.07	0.0
Compound_19	Fc1ccc(c(c1)C(CC(C(F)(F)F)(C(=O)Nc1ccc2c(c1)coc2O)O)(C)C)O	0.21	0.0
Compound_20	N#Cc1ccc(cc1C)N1N=C2C([C@H]1C1CCCC1)OCc1c2ccc(c1)C(=O)O	0.02	0.0
Compound_21	OCC(=O)[C@@]12CN(C[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(C1=CC(=O)C=C[C@]21C)F)F)Cc1ccc(cc1)C(F)(F)F	0.04	0.0
Compound_22	COc1cc(F)ccc1c1c(C)[nH]c2c1cc(F)cc2NS(=O)(=O)C	0.82	1.0
Compound_23	OCC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2)OC(=O)CC	0.07	0.0
Compound_24	NC(=O)N=c1[nH]ccc(c1)CC(c1ccccc1C)c1ccccc1	0.05	0.0
Compound_25	O=C1COc2c(N1)cc(cc2C)c1cc(nn1c1ccc(cc1C)F)C(F)(F)F	0.25	0.0
Compound_26	N#Cc1ccc(cc1Cl)N1N=C(C[C@@H]1C1CCCC1)c1ccc(cc1)C(=O)O	0.18	0.0
Compound_27	CC[C@](n1ccc2c1cccc2NS(=O)(=O)C)(c1noc(n1)C1CC1)c1ccc(cc1)Cl	0.24	0.0