Index	SMILES	Probability	Label
Compound_1	O=C(c1ccccc1)Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1	0.96	1.0
Compound_2	O=CC(=O)c1ccccc1	0.95	1.0
Compound_3	N#Cc1ccccc1	0.99	1.0
Compound_4	c1ccc(cc1)[Sn+](c1ccccc1)c1ccccc1	0.98	1.0
Compound_5	F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1	1.0	1.0
Compound_6	Cl[Hg]c1ccccc1	1.0	1.0
Compound_7	c1ccc(cc1)[Hg]c1ccccc1	1.0	1.0
Compound_8	O=[As]c1ccccc1	0.97	1.0
Compound_9	OC/C=C/c1ccccc1	0.82	1.0
Compound_10	c1ccc(cc1)/C=C/c1ccncc1	0.97	1.0
Compound_11	c1ccc(cc1)/C=C/c1ccccc1	0.96	1.0
Compound_12	O=C/C=C/c1ccccc1	0.98	1.0
Compound_13	O=N(=O)/C=C/c1ccccc1	0.93	1.0
Compound_14	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.98	1.0
Compound_15	Nc1ccc(cc1)C(=O)Nc1ccccc1N	0.69	1.0
Compound_16	O=N(=O)c1ccccc1N	0.94	1.0
Compound_17	ClCc1ccccc1N(=O)=O	0.76	1.0
Compound_18	Fc1ccccc1c1onc(n1)c1cccc(c1)C(=O)O	0.03	0.0
Compound_19	OC(=O)c1ccccc1c1ccc(cc1)C(F)(F)F	0.83	1.0
Compound_20	O=Cc1ccccc1S(=O)(=O)[O-]	0.27	0.0
Compound_21	O=Cc1ccccc1C=O	0.95	1.0
Compound_22	O=N(=O)c1ccccc1N(=O)=O	0.99	1.0
Compound_23	[O-]S(=O)(=O)c1ccccc1/C=C/c1ccc(cc1)c1ccc(cc1)/C=C/c1ccccc1S(=O)(=O)[O-]	0.9	1.0
Compound_24	O=n1ccccc1SSc1ccccn1=O	0.19	0.0
Compound_25	[S-]c1ccccn1=O	0.59	1.0
Compound_26	S=c1ccccn1[O-]	0.37	0.0
Compound_27	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O	0.43	0.0
Compound_28	O=C1C=CC(=O)N1	0.48	0.0
Compound_29	O=C1C=CC(=O)C=C1	0.81	1.0
Compound_30	OCCOc1ccc(cc1)OCCO	0.96	1.0
Compound_31	OCC(COc1ccc(cc1)Cl)O	0.52	1.0
Compound_32	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	0.99	1.0
Compound_33	Oc1ccc(cc1)O	0.99	1.0
Compound_34	Oc1ccc(cc1)Cl	0.99	1.0
Compound_35	Cl[Hg]c1ccc(cc1)O	0.98	1.0
Compound_36	ONc1ccc(cc1)N=O	0.95	1.0
Compound_37	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.96	1.0
Compound_38	O=Nc1ccc(cc1)O	0.96	1.0
Compound_39	O=C=Nc1ccc(cc1)Cl	0.36	0.0
Compound_40	Nc1ccc(cc1)Oc1ccc(cc1)N	0.99	1.0
Compound_41	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.98	1.0
Compound_42	Nc1ccc(cc1)O	0.98	1.0
Compound_43	Nc1ccc(cc1)N	0.99	1.0