Index	SMILES	Probability	Label
Compound_1	O=C1CCCN1C	0.85	1.0
Compound_2	CN1CCCC1	0.36	0.0
Compound_3	CN1CCC[C@H]1c1cccnc1	0.01	0.0
Compound_4	COc1cc(ccc1Nc1ncc2c(n1)N(CC(C(=O)N2C)(F)F)C1CCCC1)C(=O)NC1CCN(CC1)C	0.01	0.0
Compound_5	Brc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.02	0.0
Compound_6	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_7	Cn1cc[nH]c1=S	0.01	0.0
Compound_8	Cn1ncc(c1)c1cnn2c1nc([C@@H]1CCCNC1)c(c2N)Br	0.02	0.0
Compound_9	Cn1[nH]nnc1=S	0.59	1.0
Compound_10	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.61	1.0
Compound_11	CN[C@H]1CCc2c(c3c1cc(=O)c(cc3)OC)c(OC)c(c(c2)OC)OC	0.78	1.0
Compound_12	OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O	0.01	0.0
Compound_13	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.01	0.0
Compound_14	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.01	0.0
Compound_15	CN[C@H](Cc1ccccc1)C	0.0	0.0
Compound_16	CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O	0.05	0.0
Compound_17	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_18	O=NN(C)C	0.97	1.0
Compound_19	ClCC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.02	0.0
Compound_20	OCCN(C)C	0.68	1.0
Compound_21	CN(CCN(c1ccccn1)Cc1cccs1)C	0.0	0.0
Compound_22	NCCCN(C)C	0.19	0.0
Compound_23	CN(Cc1ccccc1O)C	0.08	0.0
Compound_24	CN(c1ccncc1)C	0.38	0.0
Compound_25	CN(c1ccccc1)C	0.81	1.0
Compound_26	O=Nc1ccc(cc1)N(C)C	0.96	1.0
Compound_27	CN(c1ccc(cc1)N=NS(=O)(=O)[O-])C	0.95	1.0
Compound_28	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.98	1.0
Compound_29	O=Cc1ccc(cc1)N(C)C	0.87	1.0
Compound_30	CN(c1ccc(cc1)C(=O)c1ccc(cc1)N(C)C)C	0.98	1.0
Compound_31	Cc1ccc(cc1)N(C)C	0.93	1.0
Compound_32	O=CN(C)C	0.06	0.0
Compound_33	CN(C(=S)SSC(=S)N(C)C)C	0.93	1.0
Compound_34	CN(C(=O)Nc1ccccc1)C	0.85	1.0
Compound_35	CN(C(=O)Cl)C	0.87	1.0
Compound_36	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.37	0.0
Compound_37	CN(C(=N)NC(=N)N)C	0.02	0.0
Compound_38	O=C(N([C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2)C)Cc1cccc2c1cco2	0.01	0.0
Compound_39	ClCl	0.99	1.0
Compound_40	ClCCSCCCl	0.92	1.0
Compound_41	ClCCN(P1(=O)NCCCO1)CCCl	0.9	1.0
Compound_42	ClCCl	1.0	1.0
Compound_43	ClCCCl	0.97	1.0
Compound_44	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.99	1.0
Compound_45	ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl	0.09	0.0
Compound_46	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.97	1.0
Compound_47	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl	1.0	1.0
Compound_48	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1Cl)Cl	1.0	1.0
Compound_49	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.98	1.0
Compound_50	Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl	0.99	1.0
Compound_51	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	1.0	1.0
Compound_52	Clc1cc(Cl)c(cc1c1ccc(c(c1)Cl)Cl)Cl	1.0	1.0
Compound_53	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_54	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_55	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_56	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl	0.98	1.0
Compound_57	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	1.0	1.0
Compound_58	O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_59	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl	0.99	1.0
Compound_60	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.37	0.0
Compound_61	ClC=C(Cl)Cl	0.98	1.0
Compound_62	ClC(=C(Cl)Cl)Cl	0.98	1.0
Compound_63	ClC(=C)Cl	0.99	1.0
Compound_64	ClC(Cl)(Cl)Cl	0.98	1.0
Compound_65	C=CC(=C)Cl	0.98	1.0
Compound_66	Cl[Zn]Cl	0.99	1.0
Compound_67	Cl[Sb](Cl)Cl	0.99	1.0
Compound_68	Cl[Nd](Cl)Cl	0.99	1.0
Compound_69	Cl[In](Cl)Cl	0.99	1.0
Compound_70	Cl[Hg]Cl	0.99	1.0
Compound_71	Cl[Fe]Cl	0.99	1.0
Compound_72	Cl[Dy](Cl)Cl	0.99	1.0
Compound_73	Cl[Cd]Cl	0.99	1.0
Compound_74	Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H]([C@@H]([C@H]1Cl)Cl)Cl	0.09	0.0
Compound_75	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0
Compound_76	C=C[C@@]1(C)CC(=O)[C@]2([C@@](O1)(C)[C@@H](OC(=O)C)[C@H]([C@@H]1[C@]2(C)[C@@H](O)CCC1(C)C)OC(=O)CCN(C)C)O	0.04	0.0
Compound_77	CCSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N	0.02	0.0
Compound_78	CCOS(=O)(=O)C	0.83	1.0
Compound_79	CCOP(=O)(OCC)O	0.88	1.0
Compound_80	CCSCSP(=S)(OCC)OCC	0.92	1.0
Compound_81	CCSCCSP(=S)(OCC)OCC	0.7	1.0
Compound_82	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.06	0.0
Compound_83	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N	0.85	1.0
Compound_84	OCCOCCOCCOCC	0.98	1.0
Compound_85	OCCOCCOCC	0.99	1.0
Compound_86	CCOCCOC(=O)C	0.99	1.0
Compound_87	OCCOCC	0.99	1.0
Compound_88	CCOc1cccc(c1)n1cc(nc1c1ccc(cc1)C)C(=O)N1CCN(CC1)c1cc2ccccc2c(c1)C(=O)[O-]	0.01	0.0
Compound_89	CCOc1ccc(cc1)N	0.97	1.0
Compound_90	CCOc1cc(C=O)ccc1O	0.97	1.0
Compound_91	CCOC=O	0.99	1.0
Compound_92	CCOC(OCC)OCC	0.92	1.0
Compound_93	CCOC(=O)N	0.92	1.0
Compound_94	CCOC(=O)CCl	0.97	1.0
Compound_95	CCOC(=O)CCCCCCCCC(=O)OCC	0.93	1.0
Compound_96	CCOC(=O)CCC(=O)OCC	0.96	1.0
Compound_97	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0.95	1.0
Compound_98	CCOC(=O)CC(=O)OCC	0.75	1.0
Compound_99	CCOC(=O)CC#N	0.93	1.0
Compound_100	CCOC(=O)CBr	0.99	1.0