Index	SMILES	Probability	Label
Compound_1	CC(COC(=O)c1c(Br)c(Br)c(c(c1C(=O)O)Br)Br)O	0.86	1.0
Compound_2	ON=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C#C)OC(=O)C)CC	0.07	0.0
Compound_3	Clc1ccc2c(c1)C(=O)Nc1c(S2)cccc1	0.9	1.0
Compound_4	CN(=O)=O	0.95	1.0
Compound_5	CN(CCOC(c1ccc(cc1)Br)c1ccccc1)C	0.13	0.0
Compound_6	O=CCCC1=CCC(CC1)C(C)C	0.62	1.0
Compound_7	OCCC1=CC[C@H]2C[C@@H]1C2(C)C	0.45	0.0
Compound_8	O=C(C(=O)OCc1ccc(cc1)Cl)OCc1ccc(cc1)Cl	0.82	1.0
Compound_9	OP(=O)c1ccccc1	0.58	1.0
Compound_10	CCCCCc1cc(O)c2c(c1)OC(c1c2cc(C)cc1)(C)C	0.25	0.0
Compound_11	Cc1c(CO)nc[nH]1	0.03	0.0
Compound_12	OCNC(=O)N(C1C(=O)N(C(=O)N1CO)CO)CO	0.02	0.0
Compound_13	OC1C(Cl)C(C(C1Cl)Cl)Cl	0.97	1.0
Compound_14	COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.9	1.0
Compound_15	CCCCCCCCON1C(C)(C)CCC(C1(C)C)OC(=O)CCCCCCCCC(=O)OC1CCC(N(C1(C)C)OCCCCCCCC)(C)C	0.6	1.0
Compound_16	C1CCC(CC1)N1CN(CN(C1)C1CCCCC1)C1CCCCC1	0.18	0.0
Compound_17	COC(=O)C(CCC(=O)N(C)C)C	0.56	1.0
Compound_18	OC1CCC(CC1)C(C)(C)C	0.21	0.0
Compound_19	N1CN(CN(C1)C1CCCCC1)C1CCCCC1	0.04	0.0
Compound_20	COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O	0.99	1.0
Compound_21	COc1cc(c(cc1NN=C1C(=O)C=Cc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O	0.96	1.0
Compound_22	BrC(C(=O)NC(=O)N)C(C)C	0.24	0.0
Compound_23	C=CCOC1=NS(=O)(=O)c2c1cccc2	0.47	0.0
Compound_24	CCCC(C(C(=O)OCC)(CC=C)C#N)C	0.83	1.0
Compound_25	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	1.0	1.0
Compound_26	CCCCCCCCCCCC(=NO)c1cc(C)ccc1O	0.53	1.0
Compound_27	CCCCN(C(=S)[S-])CCCC	0.98	1.0
Compound_28	CC(OC)CO	0.92	1.0
Compound_29	COC(=O)c1ccccc1CS(=O)(=O)N	0.39	0.0
Compound_30	CN1C(=O)CC(C1=O)c1ccccc1	0.02	0.0
Compound_31	CC=NO	0.52	1.0
Compound_32	OC(=O)CSSCC(=O)O	0.17	0.0
Compound_33	COC(=O)c1ccccc1N	0.55	1.0
Compound_34	CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C=CC=C(C=CC1=C(C)CCCC1(C)C)C	0.97	1.0
Compound_35	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)COC(=O)CCCCCC	0.51	1.0
Compound_36	OCCC(CC(C)(C)C)C	0.57	1.0
Compound_37	CC1(CC(c2c1cccc2)(C)C)c1ccccc1	1.0	1.0
Compound_38	[NH3+][C@@H]1CCCC[C@@H]1[NH3+]	0.09	0.0
Compound_39	FCCCCCn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.47	0.0
Compound_40	Cc1ccc(c(c1)N(=O)=O)Cl	0.32	0.0
Compound_41	CC1(C)COP(=S)(OC1)OP1(=S)OCC(CO1)(C)C	0.94	1.0
Compound_42	CCN(C(=O)CC#N)CC	0.59	1.0
Compound_43	Oc1cc(O)c2c(c1)[o+]c(c(c2)O)c1ccc(c(c1)O)O	0.59	1.0
Compound_44	OC(P(=O)(O)O)CP(=O)(O)O	0.02	0.0
Compound_45	Oc1ccccc1C(CC(C)(C)C)(C)C	0.99	1.0
Compound_46	COc1cc(ccc1OC)CC1N(C)CCc2c1cc(OC)c(c2)OC	0.01	0.0
Compound_47	CCCCCCCCCCCCCCCCCCc1ccccc1S(=O)(=O)O	0.41	0.0
Compound_48	CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC	0.62	1.0
Compound_49	CCC(C(C#N)(CC)C)(C#N)C	0.9	1.0
Compound_50	O=CCC(c1ccccc1)C	0.91	1.0
Compound_51	CC(CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C)C	0.85	1.0
Compound_52	CC1C(C)(C)c2c(C1(C)C)cccc2	0.98	1.0
Compound_53	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(CN(CCC(c1ccccc1)c1ccccc1)C)(C)C)C	0.01	0.0
Compound_54	ClCC(=O)N(c1c(C)cccc1C)Cc1sccc1OC	0.97	1.0
Compound_55	O=C1c2ccccc2NC1=C1Nc2c(C1=O)cccc2	0.14	0.0
Compound_56	OC(=O)CCc1ccccc1	0.09	0.0
Compound_57	C1Cc2c(C1)cccc2	0.9	1.0
Compound_58	O=CC=C(CCC=C(C)C)C	0.12	0.0
Compound_59	COc1cc(cc(c1OC)OC)Cc1c(N)[nH]c(nc1=O)N	0.11	0.0
Compound_60	CCOc1cc(N)c(cc1NC(=O)c1ccccc1)OCC	0.63	1.0
Compound_61	Cc1cc(C)c(c(c1)C)C(=O)P(=O)(c1ccccc1)c1ccccc1	0.97	1.0
Compound_62	O=C1N(CC2=Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2	0.01	0.0
Compound_63	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.89	1.0
Compound_64	COCCCNc1nc(SC)nc(n1)NC(C)C	0.12	0.0
Compound_65	CC(c1cccc(c1)OP(=O)(Oc1cccc(c1)C(C)C)Oc1ccccc1)C	0.99	1.0
Compound_66	CCCC(c1cc(O)c(cc1O)C(CCC)(C)C)(C)C	0.87	1.0
Compound_67	CC(=O)OCC[N+](C)(C)C	0.03	0.0
Compound_68	COc1ccc(cc1)CCC(=O)O	0.35	0.0
Compound_69	CCc1ccccc1C	0.97	1.0
Compound_70	CCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_71	CCN(CCOC(=O)C1(CCCC1)c1ccccc1)CC	0.01	0.0
Compound_72	ClCC(C[N+](C)(C)C)O	0.07	0.0
Compound_73	COCCOC(=O)C	0.97	1.0
Compound_74	O=C(C(=C)C)OC(=O)C(=C)C	0.86	1.0
Compound_75	Cc1ccc(cc1)C(N)C	0.9	1.0
Compound_76	O=C(C(C)(C)C)[C@@H](n1ccnn1)Cc1ccc(cc1)Cl	0.9	1.0
Compound_77	CCOC(=O)N1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.01	0.0
Compound_78	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CC2C(C1)CCC2	0.03	0.0
Compound_79	Nc1ccccc1Oc1ccccc1	0.99	1.0
Compound_80	O=C1CC[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1CCC2=O)C)C	0.63	1.0
Compound_81	Clc1c(N)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_82	CCCCCCCCCCOC1CCS(=O)(=O)C1	0.61	1.0
Compound_83	BrC(C(=O)N)Br	0.95	1.0
Compound_84	O=c1cc[nH]c(=O)[nH]1	0.1	0.0
Compound_85	OC(=O)C1OC(C(C(C1O)O)O)N(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C	0.01	0.0
Compound_86	Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.03	0.0
Compound_87	CCCC1CCC(CC1)c1cccc(c1)F	0.92	1.0
Compound_88	COc1c(O)cc(cc1OC)Cc1cnc(nc1N)N	0.06	0.0
Compound_89	COc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)Nc1nc(F)nc(c1Cl)F	0.92	1.0
Compound_90	COc1cc(N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)c(cc1N=Nc1ccc(c2c1cccc2S(=O)(=O)O)Nc1nc(N)nc(n1)[n+]1cccc(c1)C(=O)O)NC(=O)C	0.76	1.0
Compound_91	CC1CCN(CC1N(c1nc(Cl)nc2c1cc[nH]2)C)Cc1ccccc1	0.02	0.0
Compound_92	S=C1NCNN1CC(C1(Cl)CC1)(Cc1ccccc1Cl)O	0.28	0.0
Compound_93	CCCCCCCCCCCCO	0.97	1.0
Compound_94	ClC(=O)C(=O)Cl	0.91	1.0
Compound_95	CC[C@H](n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@@H]1CO[C@@](C1)(Cn1cncn1)c1ccc(cc1F)F)[C@@H](O)C	0.02	0.0
Compound_96	COCc1c(c2ccc(cc2)F)c(C=C[C@H](C[C@H](CC(=O)O)O)O)c(nc1C(C)C)C(C)C	0.06	0.0
Compound_97	COc1ccc2c(c1)ccc(c2)C(=O)C	0.99	1.0
Compound_98	Fc1ccc(c(c1)F)C(C(c1ncn(=O)cc1F)C)(Cn1cncn1)O	0.12	0.0
Compound_99	CC(=O)Cl	0.99	1.0
Compound_100	OCC1OC(=O)N(C1)c1cccc(c1)C	0.01	0.0