Index	SMILES	Probability	Label
Compound_1	OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C	0.05	0.0
Compound_2	CC1(O)SCC(SC1)(C)O	0.4	0.0
Compound_3	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC1(C)CCCCC1	0.08	0.0
Compound_4	O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)Nc1ccc(cc1)C(=O)O	0.62	1.0
Compound_5	O=C1C(=O)C2(C(C1CC2)(C)C)C	0.71	1.0
Compound_6	ClC(C1(Cl)C(Cl)C(Cl)C2(C(C1(Cl)C2(C)C)Cl)Cl)Cl	0.99	1.0
Compound_7	CC=CC=CCOC(=O)C(C)C	0.92	1.0
Compound_8	CSc1ccc(cc1)/C=C/1\c2ccc(cc2C(=C1C)CC(=O)O)F	0.24	0.0
Compound_9	OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)C)/c2c1cc(F)cc2	0.01	0.0
Compound_10	OC(=O)CC1=C(C)/C(=C/c2ccc(cc2)S(=O)(=O)C)/c2c1cc(F)cc2	0.04	0.0
Compound_11	CC[Sn](CC)(CC)Br	0.99	1.0
Compound_12	CC[n+]1ccccc1	0.74	1.0
Compound_13	CC[N+]1(CCOC(=O)C(c2ccccc2)(c2ccccc2)O)CCCCC1	0.03	0.0
Compound_14	CC[N+](CC)(CC)C	0.16	0.0
Compound_15	CC[Hg]Sc1ccccc1C(=O)[O-]	0.94	1.0
Compound_16	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.02	0.0
Compound_17	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H](CC[C@@H]1C)[C@H](C(=O)[O-])CC)C)O)C	0.16	0.0
Compound_18	CC[C@H]([C@H]1O[C@]2(C=C[C@H]([C@@]3(O2)CC[C@@](O3)(C)[C@H]2CC[C@]([C@@H](O2)C)(O)CC)O)[C@@H](C[C@@H]1C)C)C(=O)[C@H]([C@H]([C@@H]([C@@H]1O[C@H]([C@H](C[C@@H]1C)C)[C@H](C(=O)O)CC)C)O)C	0.01	0.0
Compound_19	CC[C@H]([C@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C	0.01	0.0
Compound_20	CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)[O-])O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC	0.34	0.0
Compound_21	ON=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]2(O)C#C)CC	0.09	0.0