Index	SMILES	Probability	Label
Compound_1	SC(=S)N1CCCC1	0.07	0.0
Compound_2	c1ccc2c(c1)sc1c2cccc1	1.0	1.0
Compound_3	S=c1ccss1	0.92	1.0
Compound_4	S=C1NCCN1	0.27	0.0
Compound_5	S=c1[nH]cnc2c1nc[nH]2	0.01	0.0
Compound_6	S=C=Nc1cccc2c1cccc2	0.94	1.0
Compound_7	ClP(Cl)(Cl)(Cl)Cl	0.98	1.0
Compound_8	O=N(=O)c1cc(cc(c1S(=O)(=O)O)N(=O)=O)N(=O)=O	0.62	1.0
Compound_9	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_10	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_11	OO	0.77	1.0
Compound_12	ONC(=O)CCCCCCC(=O)Nc1ccccc1	0.11	0.0
Compound_13	OCl	0.92	1.0
Compound_14	OCCO	0.98	1.0
Compound_15	OCC1CO1	0.95	1.0
Compound_16	OCc1c[nH]c2c1cccc2	0.43	0.0
Compound_17	OCc1ccc(o1)C=O	0.85	1.0
Compound_18	OCc1occ(c(=O)c1)O	0.9	1.0
Compound_19	OCC(CO)O	0.11	0.0
Compound_20	OCC(CCl)O	0.96	1.0
Compound_21	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_22	OC1C2OC2c2c(C1O)cc1c3c2ccc2c3c(cc1)ccc2	0.95	1.0
Compound_23	Clc1cc(Cl)c(nc1O)Cl	0.99	1.0
Compound_24	Oc1ccc2c(c1)oc(=O)c1c2oc2c1ccc(c2)O	0.97	1.0
Compound_25	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	0.97	1.0
Compound_26	Oc1ccccc1	0.96	1.0
Compound_27	Oc1cccc(c1)CC1C(=O)OCC1Cc1cccc(c1)O	0.94	1.0
Compound_28	Oc1ccc(cc1)O	0.99	1.0
Compound_29	Oc1ccc(c(c1)O)O	0.99	1.0
Compound_30	Oc1ccc(cc1)Cc1ccc(cc1)O	0.99	1.0
Compound_31	Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O	0.97	1.0
Compound_32	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.99	1.0
Compound_33	Oc1ccc(cc1)C1(c2ccc(cc2)O)c2ccccc2c2c1cccc2	0.99	1.0
Compound_34	Oc1ccc(cc1)/C=C/c1cc(O)cc(c1)O	0.96	1.0
Compound_35	Oc1cccc(c1)O	0.97	1.0
Compound_36	OC1=CC(=O)C1=O	0.79	1.0
Compound_37	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_38	N#Cc1cc(I)c(c(c1)I)O	0.31	0.0
Compound_39	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.51	1.0
Compound_40	Brc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_41	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.85	1.0
Compound_42	OC[C@H]1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.85	1.0
Compound_43	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_44	OC[C@H]([C@H]([C@@H]([C@H](C=O)O)O)O)O	0.32	0.0
Compound_45	ClCC(CCl)O	0.79	1.0
Compound_46	OC(=O)CCC(=O)O	0.05	0.0
Compound_47	O=C1OC(=O)c2c1cc(cc2)C(=O)O	0.13	0.0
Compound_48	Cl[Hg]c1ccc(cc1)C(=O)O	0.97	1.0
Compound_49	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_50	OC(=O)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	1.0	1.0
Compound_51	ClC(C(=O)O)Cl	0.95	1.0
Compound_52	S[C@H]([C@@H](C(=O)O)S)C(=O)O	0.19	0.0
Compound_53	c1ccco1	0.96	1.0
Compound_54	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_55	ClP(=O)(Cl)Cl	0.98	1.0
Compound_56	O=O	0.76	1.0
Compound_57	O=NN1CCOCC1	0.27	0.0
Compound_58	O=NN1CCCC1	0.61	1.0
Compound_59	O=c1ccc2c(o1)cccc2	0.87	1.0
Compound_60	O=C1O[Pt]2(OC1=O)N[C@H]1[C@H](N2)CCCC1	0.02	0.0
Compound_61	O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O	0.02	0.0
Compound_62	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.02	0.0
Compound_63	O=c1c2ccccc2nc2n1CCc1c2[nH]c2c1cccc2	0.02	0.0
Compound_64	O=c1nc[nH]c2c1cn[nH]2	0.01	0.0
Compound_65	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.14	0.0
Compound_66	O=C=S	0.97	1.0
Compound_67	O=[Si]=O	0.83	1.0
Compound_68	O[Si](=O)O	0.22	0.0
Compound_69	O[As]=O	0.17	0.0
Compound_70	C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCNC=N)O	0.01	0.0
Compound_71	C=CC[C@@H]1/C=C(/C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]1CC[C@H]([C@@H](C1)OC)O)/C)CCCC2	0.02	0.0
Compound_72	FC(C(C(C(C(S(=O)(=O)N)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_73	NNc1nncc2c1cccc2	0.02	0.0
Compound_74	NNC(=O)c1ccncc1	0.1	0.0
Compound_75	OS(=O)(=O)O	0.35	0.0
Compound_76	NCCS(=O)(=O)O	0.03	0.0
Compound_77	Nc1n[nH]cn1	0.76	1.0
Compound_78	OC[C@H]1O[C@H](C[C@@H]1O)n1cnc(nc1=O)N	0.01	0.0
Compound_79	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N	0.0	0.0
Compound_80	Nc1ccc(cc1)Cc1ccc(cc1)N	0.99	1.0
Compound_81	Nc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_82	O=C(OCc1cccnc1)NCc1ccc(cc1)C(=O)Nc1ccccc1N	0.1	0.0
Compound_83	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.06	0.0
Compound_84	NC(=S)N	0.87	1.0
Compound_85	NC(=O)OC=C	0.53	1.0
Compound_86	N=C1N[C@@H]2[C@]3(N1)N(CCC3(O)O)C(=N)N[C@H]2COC(=O)N	0.0	0.0
Compound_87	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_88	NC(=O)c1cnccn1	0.96	1.0
Compound_89	NC(=O)c1cccnc1	0.77	1.0
Compound_90	NC(=O)C=C	0.88	1.0
Compound_91	OC(=O)C(=O)N	0.03	0.0
Compound_92	c1ccc2c(c1)[nH]nn2	0.83	1.0
Compound_93	c1scc(n1)c1nc2c([nH]1)cccc2	0.03	0.0
Compound_94	N[Pt](Cl)(Cl)N	0.98	1.0
Compound_95	N[C@H](C(=O)O)CSC(=CCl)Cl	0.04	0.0
Compound_96	N	0.94	1.0
Compound_97	II	0.99	1.0
Compound_98	I[Hg]I	0.99	1.0
Compound_99	Fc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_100	Fc1ccc(cc1)[C@@]1(Cn2cncn2)O[C@@H]1c1ccccc1Cl	0.94	1.0