Index	SMILES	Probability	Label
Compound_1	C=C[C@H](CCC=C(C)C)C	0.46	0.0
Compound_2	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C	0.02	0.0
Compound_3	O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](OCCC(O)(C)C)C)C)/C1	0.04	0.0
Compound_4	N#CC1=C[C@@]2(C)[C@H](C(C1=O)(C)C)CC[C@@]1(C2=CC(=O)[C@H]2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)OC)C	0.18	0.0
Compound_5	C/C=C/1\NC(=O)[C@H]2CSSCC/C=C/[C@@H](OC(=O)[C@@H](NC1=O)C(C)C)CC(=O)N[C@@H](C(=O)N2)C(C)C	0.04	0.0
Compound_6	C/C=C/c1ccc(cc1)OC	0.12	0.0
Compound_7	C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C	0.01	0.0
Compound_8	O=C/C(=C/c1ccccc1)/C	0.99	1.0
Compound_9	C/C(=C\c1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O	0.1	0.0
Compound_10	C/C(=C\c1ccccc1)/N(=O)=O	0.93	1.0
Compound_11	N#CSCSC#N	0.92	1.0
Compound_12	OC(=O)CCSSCCC(=O)O	0.24	0.0
Compound_13	OC(=O)CCS	0.24	0.0
Compound_14	NCCS(=O)(=O)O	0.03	0.0
Compound_15	OCCOCCOCCOCCO	0.98	1.0
Compound_16	NCCOCCOCCN	0.67	1.0
Compound_17	NCCOCCO	0.59	1.0
Compound_18	ClC(=O)OCCOCCOC(=O)Cl	0.96	1.0
Compound_19	OCCO	0.98	1.0
Compound_20	OCCN(CCO)CCO	0.75	1.0
Compound_21	NCCN	0.11	0.0
Compound_22	OCCCCC(CO)O	0.88	1.0
Compound_23	OCCCl	0.98	1.0
Compound_24	ClCCCl	0.97	1.0
Compound_25	OC(=O)CCCl	0.49	0.0
Compound_26	NNC(=O)CCCCC(=O)NN	0.39	0.0
Compound_27	ClCCBr	0.79	1.0
Compound_28	BrCCCBr	0.08	0.0
Compound_29	BrCCBr	0.07	0.0
Compound_30	ClCC=O	0.97	1.0
Compound_31	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_32	OC(=O)C(CBr)Br	0.84	1.0
Compound_33	ClCC(=O)CCl	0.94	1.0
Compound_34	ClCC(=O)C(Cl)Cl	0.94	1.0
Compound_35	ClCC#N	0.94	1.0
Compound_36	N#CCC#N	0.83	1.0
Compound_37	NNC(=S)NN	0.45	0.0
Compound_38	NNC(=S)N	0.81	1.0
Compound_39	O=CC=O	0.4	0.0
Compound_40	O=CC(Br)(Br)Br	0.99	1.0
Compound_41	O=C/C(=C(\C(=O)O)/Cl)/Cl	0.57	1.0
Compound_42	N#C/C=C/C#N	0.85	1.0
Compound_43	OC[C@H]1O[C@H]([S-])[C@@H]([C@H]([C@@H]1O)O)O	0.3	0.0
Compound_44	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.22	0.0
Compound_45	N#Cc1nc(Cl)c(c(c1Cl)Cl)Cl	0.97	1.0
Compound_46	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_47	ClC(C#N)Cl	0.96	1.0
Compound_48	N#CC(C(=O)N)(Br)Br	0.95	1.0
Compound_49	BrC(C#N)Br	0.98	1.0
Compound_50	OCC#C	0.9	1.0