Index	SMILES	Probability	Label
Compound_1	CCCC(=O)OCC	0.98	1.0
Compound_2	CCCC(=O)OC(Cc1ccccc1)(C)C	0.77	1.0
Compound_3	CCCC(=O)O	0.34	0.0
Compound_4	CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC	0.02	0.0
Compound_5	CCCC(=O)C	0.86	1.0
Compound_6	CCCBr	0.98	1.0
Compound_7	CCC1COC(=O)O1	0.95	1.0
Compound_8	CCC1CO1	0.98	1.0
Compound_9	CCC1CCC(=O)O1	0.87	1.0
Compound_10	N#CC1(CCC(CC1)C(=O)O)c1ccc2c(c1)n(nc2CC)C1CCCCC1	0.21	0.0
Compound_11	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	0.58	1.0
Compound_12	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C	0.58	1.0
Compound_13	CCc1nccc(c1)C(=S)N	0.02	0.0
Compound_14	CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O	0.03	0.0
Compound_15	CCc1ccc(nc1)C	0.9	1.0
Compound_16	CCc1ccccc1C	0.97	1.0
Compound_17	CCc1ccccc1	0.97	1.0
Compound_18	CCc1cccc(c1N)C	0.79	1.0
Compound_19	CCc1ccc(cc1)O	0.99	1.0
Compound_20	CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.86	1.0
Compound_21	CCc1cc(Cc2cc(CC)c(c(c2)CC)N)cc(c1N)CC	0.62	1.0
Compound_22	CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.06	0.0
Compound_23	CCc1cc(Cc2cc(CC)cc(c2O)C(C)(C)C)c(c(c1)C(C)(C)C)O	0.97	1.0
Compound_24	CCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_25	CCC1(CCC(=O)NC1=O)c1ccc(cc1)N	0.73	1.0
Compound_26	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.78	1.0
Compound_27	CCC=O	0.99	1.0
Compound_28	CC(=CCC)C=O	0.88	1.0
Compound_29	CCC/C=C/C/C=C/C=C/C=N/NN=O	0.36	0.0
Compound_30	CCC[Si](OC)(OC)OC	0.98	1.0
Compound_31	CCCN(=O)=O	0.88	1.0
Compound_32	CCC/C(=C\CCC)/C1=C(c2ccccc2)[C@]2([C@@H](C1)CCC2)Nc1ccccc1	0.17	0.0
Compound_33	CCC(C(CCOC(=O)C)C)CC	0.94	1.0
Compound_34	OCCC1CCCCN1C(=O)OC(CC)C	0.12	0.0
Compound_35	CCC(C1N=C(C(S1)C)C)C	0.6	1.0
Compound_36	CCC(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCNC(=N)N)CC(=O)N)CCCNC(=N)N)Cc1c[nH]c2c1cccc2)C)C(C)C)Cc1c[nH]c2c1cccc2)C)CCCNC(=N)N)NC(=O)CNC(=O)CCCC(=O)N)C	0.03	0.0
Compound_37	CC(C(=O)O)CC	0.64	1.0
Compound_38	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_39	CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C	0.96	1.0
Compound_40	CCC(c1ccc(c(c1)C(CC)(C)C)O)(C)C	0.98	1.0
Compound_41	CCOC(=O)CC	0.91	1.0
Compound_42	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.96	1.0
Compound_43	CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C	0.02	0.0
Compound_44	CCC#N	0.97	1.0
Compound_45	CC1OC(C)OC(O1)C	0.45	0.0
Compound_46	CC1COc2c(N1C(=O)C(Cl)Cl)cccc2	0.59	1.0
Compound_47	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.09	0.0
Compound_48	CC1COC(=O)O1	0.94	1.0
Compound_49	CC1CCCCC1	0.89	1.0
Compound_50	CC1CCC(=O)O1	0.75	1.0
Compound_51	CC1CCC(=O)C1=O	0.56	1.0
Compound_52	CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C	0.8	1.0
Compound_53	CC1CC(O)CC(C1)(C)C	0.48	0.0
Compound_54	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.99	1.0
Compound_55	CC1=CC2C(C1C)C1CC2C=C1	0.92	1.0
Compound_56	CC1C=C[C-]=C1	0.85	1.0
Compound_57	CC1C=C(C)CCC1C=O	0.31	0.0
Compound_58	CC1OC(=O)C(OC1=O)C	0.51	1.0
Compound_59	CC1OC(C(=N1)C)C	0.11	0.0
Compound_60	O=C1OC(=O)C2(C1=CCCC2)C	0.8	1.0
Compound_61	O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C	0.93	1.0
Compound_62	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.06	0.0
Compound_63	Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C	0.33	0.0
Compound_64	Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.12	0.0
Compound_65	Cc1nn(c(c1)N)c1ccccc1	0.46	0.0
Compound_66	Cc1ccc2c(n1)cccc2	0.99	1.0
Compound_67	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl	0.38	0.0
Compound_68	Cc1cnccn1	0.96	1.0
Compound_69	Cc1ncc(n1C)N(=O)=O	0.52	1.0
Compound_70	Cc1ccc(cn1)O	0.89	1.0
Compound_71	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.77	1.0
Compound_72	Cc1cccc(n1)C	0.98	1.0
Compound_73	Cc1sc(c(n1)C(F)(F)F)C(=O)Nc1c(Br)cc(cc1Br)OC(F)(F)F	0.74	1.0
Compound_74	CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C	0.03	0.0
Compound_75	Cc1cccnc1	0.96	1.0
Compound_76	N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1ncc([nH]1)C	0.15	0.0
Compound_77	Fc1ccc2c(c1)c(C)cn2NC(=O)c1cnc(nc1C)c1ccccn1	0.1	0.0
Compound_78	CC1=CCCC(C1/C=C(/C(=O)C)\C)(C)C	0.59	1.0
Compound_79	CC(=C)C1CC=C(C(=O)C1)C	0.78	1.0
Compound_80	CC1=CCC(CC1)C(=C)C	0.59	1.0
Compound_81	Cc1cc2c(cc1C1(CC1)c1ccc(cn1)C(=O)O)C(C)(C)CCC2(C)C	0.03	0.0
Compound_82	Nc1sc2c(n1)cc(c(c2)C)C	0.81	1.0
Compound_83	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.0	0.0
Compound_84	Cc1ccc2c(c1)c1c(C)cccc1s2	0.99	1.0
Compound_85	Cc1ccc2c(c1)ccc(=O)o2	0.93	1.0
Compound_86	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1	0.49	0.0
Compound_87	Cc1ccc2c(c1)ccc1c2cccc1	1.0	1.0
Compound_88	Cc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	1.0	1.0
Compound_89	Cc1ccncc1	0.97	1.0
Compound_90	Cc1cccc2c1cc1ccccc1c2	1.0	1.0
Compound_91	Cc1cccc2c1cccc2	1.0	1.0
Compound_92	Cc1ccccn1	0.98	1.0
Compound_93	Cc1ccccc1S	0.94	1.0
Compound_94	Cc1cc(ccc1NC(=O)c1ccnn1C)N=Nc1ccccc1C	0.43	0.0
Compound_95	Cc1cc(ccc1N)N=Nc1ccccc1C	0.89	1.0
Compound_96	Cc1ccccc1C	0.99	1.0
Compound_97	Cc1ccccc1	0.97	1.0
Compound_98	Cc1ccc(cc1)N	0.99	1.0
Compound_99	Cc1ccc(c2c1cccc2)C	0.99	1.0
Compound_100	Cc1ccc(cc1)S(=O)(=O)O	0.4	0.0