Index	SMILES	Probability	Label
Compound_1	CC(C1CCC(CC1)C(=O)N[C@@H](C(=O)O)Cc1ccccc1)C	0.01	0.0
Compound_2	O=CC(Cc1ccc(cc1)C(C)C)C	0.96	1.0
Compound_3	CC(c1ccc(cc1)C(C)C)C	0.99	1.0
Compound_4	Oc1ccc2c(c1)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C	0.84	1.0
Compound_5	NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)C(C)C)CCCN)C(C)C	0.03	0.0
Compound_6	CC(C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C	0.05	0.0
Compound_7	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)C	0.01	0.0
Compound_8	CC(C(=O)OCCOc1ccccc1)C	0.96	1.0
Compound_9	O=C(C(C)C)OCCc1ccccc1	0.92	1.0
Compound_10	CC(C(=O)OC/C=C/c1ccccc1)C	0.91	1.0
Compound_11	O=C(C1c2ccccc2Oc2c1cccc2)OCC[N+](C(C)C)(C(C)C)C	0.01	0.0
Compound_12	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.11	0.0
Compound_13	CC(CCc1ccccc1)(O)C	0.4	0.0
Compound_14	COC(=O)C[C@@](C(=O)O[C@@H]1C(=C[C@]23[C@@H]1c1cc4OCOc4cc1CCN3CCC2)OC)(CCCC(O)(C)C)O	0.18	0.0
Compound_15	CC(Cc1ccccc1)(O)C	0.89	1.0
Compound_16	CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C	0.99	1.0
Compound_17	C=CC(=O)NC(C)(C)C	0.96	1.0
Compound_18	CC(CC(N)(C)C)(C)C	0.38	0.0
Compound_19	Oc1c(cc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C)Cc1cc(cc(c1O)n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.92	1.0
Compound_20	OC(=O)Cc1ccccc1COc1ccc2c(c1)cc(o2)c1scc(n1)C(C)(C)C	0.73	1.0
Compound_21	[O-]S(=O)(=O)c1c2ccc(cc2ccc1C(C)(C)C)C(C)(C)C	0.94	1.0
Compound_22	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C	0.02	0.0
Compound_23	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C	1.0	1.0