Index	SMILES	Probability	Label
Compound_1	ClCCCl	0.97	1.0
Compound_2	OC(=O)CCCl	0.49	0.0
Compound_3	NCCCCCCN	0.72	1.0
Compound_4	OC(=O)CCCCCCCCC(=O)O	0.87	1.0
Compound_5	OC(=O)CCCCCCCC(=O)O	0.87	1.0
Compound_6	OC(=O)CCCCC(=O)O	0.23	0.0
Compound_7	NNC(=O)CCCCC(=O)NN	0.39	0.0
Compound_8	N#CCCCCC#N	0.93	1.0
Compound_9	BrCCCCCBr	0.84	1.0
Compound_10	BrCCCCBr	0.71	1.0
Compound_11	O=CCCCC=O	0.76	1.0
Compound_12	N#CCCC(C#N)(CBr)Br	0.86	1.0
Compound_13	OC(=O)CCC(=O)O	0.05	0.0
Compound_14	N#CCCC#N	0.96	1.0
Compound_15	ClCCBr	0.79	1.0
Compound_16	BrCCCBr	0.08	0.0
Compound_17	BrCCBr	0.07	0.0
Compound_18	OCC1OC(O)C(C([C@@H]1O[C@@H]1OC(CO)C(C(C1O)O)O)O)O	0.25	0.0
Compound_19	ClCC=O	0.97	1.0
Compound_20	OCC=CCO	0.86	1.0
Compound_21	OCC(CO)Cl	0.62	1.0
Compound_22	OCC(CO)(CO)CO	0.38	0.0
Compound_23	OCC(N(=O)=O)(CO)CO	0.6	1.0
Compound_24	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_25	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.99	1.0
Compound_26	OCC(CCl)O	0.96	1.0
Compound_27	ClCC(CCl)Cl	0.97	1.0
Compound_28	BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br	0.97	1.0
Compound_29	OCC(C(C(C(C(C(C(C(CO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.93	1.0
Compound_30	OC(=O)C(CBr)Br	0.84	1.0
Compound_31	OC(=O)CNCP(=O)(O)O	0.81	1.0
Compound_32	OC(=O)CF	0.74	1.0
Compound_33	OC(=O)C(Br)Cl	0.93	1.0
Compound_34	ClCC(=O)CCl	0.94	1.0
Compound_35	ClCC(=O)C(Cl)Cl	0.94	1.0
Compound_36	ClCC#N	0.94	1.0
Compound_37	N#CCC#N	0.83	1.0
Compound_38	OCC#CCO	0.9	1.0
Compound_39	NNC(=S)NN	0.45	0.0
Compound_40	NNC(=S)N	0.81	1.0
Compound_41	NC(=S)N	0.87	1.0
Compound_42	O=CC=O	0.4	0.0
Compound_43	O=CC(Br)(Br)Br	0.99	1.0
Compound_44	O=C/C(=C(\C(=O)O)/Cl)/Cl	0.57	1.0
Compound_45	NC(=O)NNC(=O)N	0.51	1.0
Compound_46	NC(=O)NC(=O)N	0.08	0.0
Compound_47	[NH4+]	0.89	1.0
Compound_48	NC(=O)/N=N/C(=O)N	0.33	0.0
Compound_49	O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.93	1.0
Compound_50	OC(=O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_51	OC(=O)C(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_52	OC(=O)C(=O)O	0.06	0.0
Compound_53	OC(=O)/C=C\C(=O)O	0.15	0.0
Compound_54	OC(=O)/C=C/C(=O)O	0.16	0.0
Compound_55	N#C/C=C/C#N	0.85	1.0
Compound_56	IC(=C(I)I)I	0.99	1.0
Compound_57	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)O	0.21	0.0
Compound_58	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_59	ClC/C=C\Cl	0.97	1.0
Compound_60	ClC/C=C/CCl	0.91	1.0
Compound_61	N#CN=C(N)N	0.12	0.0
Compound_62	N#CC1=C(C#N)C(=O)C(=C(C1=O)Cl)Cl	0.46	0.0
Compound_63	N#Cc1nc(Cl)c(c(c1Cl)Cl)Cl	0.97	1.0
Compound_64	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_65	ClC(C#N)Cl	0.96	1.0
Compound_66	N#CC(C(=O)N)(Br)Br	0.95	1.0
Compound_67	BrC(C#N)Br	0.98	1.0
Compound_68	C#N	0.91	1.0
Compound_69	OCC#C	0.9	1.0
Compound_70	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.1	0.0
Compound_71	Brc1ccccc1	1.0	1.0
Compound_72	Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	1.0	1.0
Compound_73	Br[Hg]Br	0.99	1.0
Compound_74	OB(O)O	0.77	1.0
Compound_75	O=[BH]O[BH]=O	0.61	1.0
Compound_76	CN(C(=S)[S-])C	0.94	1.0
Compound_77	[Zn]	1.0	1.0
Compound_78	[W]	0.99	1.0
Compound_79	[Se]	1.0	1.0
Compound_80	[O-]C(=O)C	0.75	1.0
Compound_81	[O-]N(=O)=O	0.92	1.0
Compound_82	[Pb]	1.0	1.0
Compound_83	[O-][Cl](=O)(=O)=O	0.93	1.0
Compound_84	[O-][V](=O)([O-])[O-]	0.93	1.0
Compound_85	O=[O]=O	0.67	1.0
Compound_86	O=N(=O)c1ccc(c(c1)N(=O)=O)F	0.98	1.0
Compound_87	[O-][As](=O)([O-])[O-]	0.93	1.0
Compound_88	[O-][As]([O-])[O-]	0.95	1.0
Compound_89	[O-2]	0.94	1.0
Compound_90	[O-2]	0.94	1.0
Compound_91	[O-2]	0.94	1.0
Compound_92	[O-2]	0.94	1.0
Compound_93	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_94	[Ni]	0.99	1.0
Compound_95	[O-][As](=O)(O)O	0.28	0.0
Compound_96	CC[Hg]Sc1ccccc1C(=O)[O-]	0.94	1.0
Compound_97	[O-][Se](=O)[O-]	0.94	1.0
Compound_98	[O-]N(=O)=O	0.92	1.0
Compound_99	[N]=O	0.88	1.0
Compound_100	[Mn]	0.99	1.0