Index	SMILES	Probability	Label
Compound_1	O=S1OC[C@@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_2	O=S1OC[C@@H]2[C@H](CO1)[C@]1(C([C@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_3	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl	0.91	1.0
Compound_4	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@@H]2C[C@H]1[C@@H]1[C@H]2O1)(Cl)Cl)Cl	0.91	1.0
Compound_5	Cl[C@H]1C[C@@H]2[C@H]([C@@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_6	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.25	0.0
Compound_7	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_8	ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_9	Clc1ccc(cc1)C(=C(Cl)Cl)c1ccccc1Cl	0.95	1.0
Compound_10	Clc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccccc1Cl	0.85	1.0
Compound_11	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl	0.95	1.0
Compound_12	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC	0.99	1.0
Compound_13	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_14	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_15	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_16	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_17	OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.97	1.0
Compound_18	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	0.31	0.0
Compound_19	Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl	0.99	1.0
Compound_20	Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl	0.97	1.0
Compound_21	CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O	0.96	1.0
Compound_22	COc1cc(Cl)c(cc1Cl)OC	0.98	1.0
Compound_23	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.2	0.0
Compound_24	ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1C=C2)(Cl)Cl)Cl	0.97	1.0
Compound_25	CON(C(=O)Nc1ccc(cc1)Cl)C	0.98	1.0
Compound_26	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.37	0.0
Compound_27	Clc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_28	O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C	0.08	0.0
Compound_29	CSc1nnc(c(=O)n1N)C(C)(C)C	0.11	0.0
Compound_30	CC(Nc1nc(N)nc(n1)Cl)C	0.98	1.0
Compound_31	CC(Nc1nc(NC(C)C)nc(n1)Cl)C	0.96	1.0
Compound_32	CCNc1nc(NC(C)C)nc(n1)OC	0.44	0.0
Compound_33	CSc1nc(NC(C)C)nc(n1)NC(C)C	0.07	0.0
Compound_34	CCNc1nc(NCC)nc(n1)Cl	0.95	1.0
Compound_35	CCNc1nc(Cl)nc(n1)NC(C)(C)C	0.36	0.0
Compound_36	CCNc1nc(NC(C)C)nc(n1)SC	0.93	1.0
Compound_37	CCNc1nc(NC(C)C)nc(n1)Cl	0.96	1.0
Compound_38	CNc1nc(NC(C)C)nc(n1)SC	0.08	0.0
Compound_39	CCSc1nc(NC(C)C)nc(n1)NC(C)C	0.64	1.0
Compound_40	CCNc1nc(SC)nc(n1)NC(C)(C)C	0.2	0.0
Compound_41	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.49	0.0
Compound_42	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.97	1.0
Compound_43	ClC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl	0.95	1.0
Compound_44	CCCCOCCOCCOCc1cc2OCOc2cc1CCC	0.97	1.0
Compound_45	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	0.94	1.0
Compound_46	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1	0.08	0.0
Compound_47	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_48	O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2	0.91	1.0
Compound_49	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F	0.97	1.0
Compound_50	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_51	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C	0.98	1.0
Compound_52	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C	0.98	1.0
Compound_53	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_54	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.11	0.0
Compound_55	CN1COCN(/C/1=N/N(=O)=O)Cc1cnc(s1)Cl	0.96	1.0
Compound_56	CN/C(=N\N(=O)=O)/NCc1cnc(s1)Cl	0.77	1.0
Compound_57	O=N(=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl	0.0	0.0