Index	SMILES	Probability	Label
Compound_1	Nc1cccc(c1)Cl	0.9	1.0
Compound_2	O=N(=O)c1ccc(c(c1)N(=O)=O)O	0.97	1.0
Compound_3	Clc1c(Cl)cccc1Cl	0.14	0.0
Compound_4	NC(=O)c1c(Cl)cccc1Cl	0.63	1.0
Compound_5	NC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.29	0.0
Compound_6	Clc1cc(Cl)c(c(c1)Cl)O	0.68	1.0
Compound_7	Nc1cc(Cl)c(c(c1)Cl)N	0.97	1.0
Compound_8	Oc1c(Cl)cc(c(c1Cl)Cl)Cl	0.58	1.0
Compound_9	Clc1cc(Cl)c(c(c1Cl)Cl)Cl	0.24	0.0
Compound_10	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.2	0.0
Compound_11	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_12	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_13	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_14	S=c1[nH][nH]c(=S)s1	0.69	1.0
Compound_15	O=c1[nH]c(=O)[nH]c(=O)[nH]1	0.03	0.0
Compound_16	Clc1nc(Cl)nc(n1)Cl	0.98	1.0
Compound_17	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_18	ClCCOC=C	0.93	1.0
Compound_19	OCC=C	0.99	1.0
Compound_20	C=Cc1ccncc1	0.96	1.0
Compound_21	C=CC(=O)OCCC#N	0.98	1.0
Compound_22	C=CC#N	0.98	1.0
Compound_23	C/C=C/C=C/C(=O)O	0.88	1.0
Compound_24	IC(I)I	0.99	1.0
Compound_25	ClC(=O)OCCOC(=O)Cl	0.94	1.0
Compound_26	OCCO	0.98	1.0
Compound_27	OCCCO	0.89	1.0
Compound_28	OCCC#N	0.91	1.0
Compound_29	OCCCCO	0.94	1.0
Compound_30	ClCCOCCCl	0.87	1.0
Compound_31	OCCCl	0.98	1.0
Compound_32	N#CCCCCC#N	0.93	1.0
Compound_33	BrCCCCBr	0.71	1.0
Compound_34	O=CCCCC=O	0.76	1.0
Compound_35	OC(=O)CCC(=O)O	0.05	0.0
Compound_36	ClCCBr	0.79	1.0
Compound_37	BrCCBr	0.07	0.0
Compound_38	ClCC=O	0.97	1.0
Compound_39	N#CCC#N	0.83	1.0
Compound_40	OCC#CCO	0.9	1.0
Compound_41	NC(=S)N	0.87	1.0
Compound_42	O=CC=O	0.4	0.0
Compound_43	NC(=O)NNC(=O)N	0.51	1.0
Compound_44	NC(=O)NC(=O)N	0.08	0.0
Compound_45	OC(=O)/C=C\C(=O)O	0.15	0.0
Compound_46	OC(=O)/C=C/C(=O)O	0.16	0.0
Compound_47	ClC/C=C\Cl	0.97	1.0
Compound_48	N#CN=C(N)N	0.12	0.0
Compound_49	N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl	0.46	0.0
Compound_50	N#CC(C(=O)N)(Br)Br	0.95	1.0
Compound_51	Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl	0.13	0.0