Index	SMILES	Probability	Label
Compound_1	CC(Nc1nc(NC(C)C)nc(n1)Cl)C	0.96	1.0
Compound_2	CN(c1ccc(cc1)N=NS(=O)(=O)[O-])C	0.95	1.0
Compound_3	N#C[C@@H]1C[C@@H]2[C@]([C@H]1C(=O)C)(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O	0.25	0.0
Compound_4	CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C	0.48	0.0
Compound_5	CCCC[Sn](CCCC)(CCCC)CCCC	0.99	1.0
Compound_6	COc1ccc(cc1)n1nc(cc1c1ccc(cc1)S(=O)C)C(F)F	0.8	1.0
Compound_7	CCOc1ccc(cc1)N	0.97	1.0
Compound_8	CCCOCC(O)C	0.98	1.0
Compound_9	CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1	0.06	0.0
Compound_10	O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O	0.98	1.0
Compound_11	O=C1N(SC2CCCCC2)C(=O)c2c1cccc2	0.15	0.0
Compound_12	[O-]C(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.91	1.0
Compound_13	Oc1ccc(c(c1)C(C)(C)C)O	0.97	1.0
Compound_14	N#CC1(CCC(CC1)C(=O)O)c1ccc2c(c1)n(nc2CC)C1CCCCC1	0.21	0.0
Compound_15	COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC	0.46	0.0
Compound_16	Nc1cccc2c1cccc2N	0.99	1.0
Compound_17	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl	0.99	1.0
Compound_18	CC[N+](=C1C=CC(=C(c2ccc(cc2S(=O)(=O)[O-])O)c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)[O-])CC)C=C1)Cc1cccc(c1)S(=O)(=O)[O-]	0.57	1.0
Compound_19	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C	0.11	0.0
Compound_20	C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C	0.89	1.0