Index	SMILES	Probability	Label
Compound_1	N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[C@]1(O[C@]2(C)CC1C(=O)OC(C)C)C	0.1	0.0
Compound_2	N#Cc1ncc(cc1C(F)(F)F)N1C(=S)N(C2(C1=O)CCC2)c1ccc(cc1)OC1CCN(CC1)C	0.04	0.0
Compound_3	N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[C@@]1(O[C@@]2(C)CN(C1)S(=O)(=O)c1ccccc1)C	0.06	0.0
Compound_4	O=c1[nH]c2ccc(cc2c(c1)C(F)(F)F)N([C@@H](C(F)(F)F)C)CC(F)(F)F	0.02	0.0
Compound_5	O=c1cc(c2c(n1C)cc1c(c2)CCN1)C(F)(F)F	0.0	0.0
Compound_6	Cn1c(=O)cc(c2c1cc1N[C@H]3[C@@H](c1c2)CCCC3)C(F)(F)F	0.01	0.0
Compound_7	N#Cc1ccc(cc1C(F)(F)F)N1CCc2c(C1)[nH]cnc2=Nc1ccc(cn1)C(=O)NCC(F)F	0.01	0.0
Compound_8	N#CC1Nc2cc3=NC(C)(C)CCc3cc2=C(C1)C(F)(F)F	0.09	0.0
Compound_9	CCCSc1ccc(c(c1)OC)C#N	0.47	0.0
Compound_10	N#Cc1nc2cc3NC(C)(C)CCc3cc2c(c1)C(F)(F)F	0.06	0.0
Compound_11	N#Cc1ccc(c2n1ncc2)n1c(O)c2c(c1O)C1(OC2(C)CC1)C	0.08	0.0
Compound_12	N#Cc1ccc(c(c1Cl)C)C(C(F)(F)F)(C(F)(F)F)O	0.92	1.0
Compound_13	COc1c(ccc2c1c1ccc3c(c1c(=O)o2)c(C)cc(=O)[nH]3)C(=O)OC(F)(F)F	0.91	1.0
Compound_14	OC[C@H]1CCN([C@H]1C)c1ccc(c2c1cccc2)C#N	0.1	0.0
Compound_15	CCC1(C)CCc2c(N1C)cc1c(c2)c(cc(=O)n1C)C(F)(F)F	0.04	0.0
Compound_16	CCN1CCOc2c1cc1c(c2)[nH]c(=O)cc1C(F)(F)F	0.03	0.0
Compound_17	COc1ccc(cc1)c1ccc(c(c1)C(F)(F)F)C#N	0.88	1.0
Compound_18	O=c1[nH]c2ccc(cc2c(c1)C(F)(F)F)N(CC(C(F)(F)F)(F)F)CC(F)(F)F	0.01	0.0
Compound_19	CCc1ccccc1Oc1ccc(c(c1)C(F)(F)F)C#N	0.88	1.0
Compound_20	CCOC(=O)N1C[C@]2(C)O[C@@](C1)(C)c1c2c(O)n(c1O)c1ccc(c(c1)C(F)(F)F)C#N	0.02	0.0
Compound_21	N#Cc1ccc(c2c1cccc2)N1[C@@H]2CC[C@@H]1CC(C2)O	0.15	0.0
Compound_22	N#Cc1ccc(cc1C(F)(F)F)N1CCc2c(C1)[nH]cnc2=Nc1ccc(nn1)C(=O)NCC(F)F	0.01	0.0
Compound_23	CCc1cc(=O)[nH]c2c1cc(cc2)N(CC(F)(F)F)CC(F)(F)F	0.02	0.0
Compound_24	N#Cc1ccc(c(c1Cl)C)C(C(F)(F)F)(C#CC1CC1)O	0.75	1.0
Compound_25	CNC(=O)c1ccc(cc1F)N1C(=S)N(C(=O)[C@]21COCC2)c1ccc(c(c1)C(F)(F)F)C#N	0.02	0.0
Compound_26	N#Cc1ccc(c(c1C(F)(F)F)C)C(C(F)(F)F)(O)C	0.91	1.0
Compound_27	N#Cc1ccc(c2c1cccc2)N1CC[C@H]([C@@H]1C)O	0.03	0.0
Compound_28	Fc1cccc(c1)[C@@H](CC(=O)c1ccc(cc1)C)Nc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_29	N#Cc1ccc(cc1C(F)(F)F)N1C(=O)N(C(C1=O)(C)C)OCC#CCCc1ccc(c(c1)C(=O)N)O	0.05	0.0
Compound_30	COc1ccc(c(c1)Cl)OC[C@@](C(=O)N1CCc2c1cccc2C#N)(O)C	0.16	0.0
Compound_31	N#Cc1c(C)n(c(c1c1ccc(cc1)C#N)C)Cc1ccc(nc1)Cl	0.44	0.0
Compound_32	C[C@@H]1CN(CC(F)(F)F)c2c(O1)cc1c(c2)c(cc(=O)[nH]1)C(F)(F)F	0.02	0.0
Compound_33	Cc1c(ccc(c1Cl)C#N)C1=NN2[C@H](C1OC)[C@H](CC2)OC	0.1	0.0
Compound_34	N#Cc1ccc(cc1Cl)N1[C@@H](C)[C@H](C(C1=O)(F)F)O	0.67	1.0
Compound_35	BrC[C@](C(=O)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)(O)C	0.64	1.0
Compound_36	O=c1[nH]c2cc3OCCN(c3cc2c(c1)C(F)(F)F)C	0.01	0.0
Compound_37	N#Cc1ccc(c(c1Cl)C)N[C@@H]1CCCC[C@@]1(C)O	0.43	0.0
Compound_38	N#Cc1ccc(cc1C(F)(F)F)n1c(=O)n(c2c1nccc2)Cc1ccccc1	0.01	0.0
Compound_39	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)C[C@H](OCc1ccc(cc1)Cl)[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=O)C2	0.23	0.0
Compound_40	COc1ccc2c(c1)c(C)c(n2C(=O)c1ccc(cc1)Cl)CCC(=O)NS(=O)(=O)C	0.41	0.0
Compound_41	N#Cc1ccc(cc1C(F)(F)F)C(C(F)(F)F)(c1ncsc1)O	0.87	1.0
Compound_42	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]12C=CC(=O)O1)CC1(C2=C3CCC(=O)C2)CC1	0.94	1.0
Compound_43	COc1ccccc1Oc1ccc(c(c1)C(F)(F)F)C#N	0.92	1.0
Compound_44	O=C1CCC2=C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@]12OCC=C1)C	0.81	1.0
Compound_45	O=c1[nH]c2cc3N[C@@H]([C@@H](c3cc2c(c1)C(F)(F)F)C)C	0.08	0.0
Compound_46	CCC[C@H]1Cc2cc3c(cc2N[C@@H]1CC)[nH]c(=O)cc3C(F)(F)F	0.02	0.0
Compound_47	N#Cc1ccc(cc1C(F)(F)F)N1CCc2c(C1)[nH]cnc2=Nc1ncns1	0.01	0.0
Compound_48	Clc1cc2[nH]c(nc2cc1Cl)C(C(F)(F)F)(C(C)C)O	0.2	0.0
Compound_49	N#Cc1ccc(c(c1)Br)OC[C@@](C(=O)N1CCc2c1cccc2C#N)(O)C	0.18	0.0
Compound_50	O=C1C=C[C@]2([C@H](N1C)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C/C(=C\c1cnc(nc1)C)/[C@@H]2O)C)C	0.04	0.0
Compound_51	COC1[C@@H]2C[C@H](CN2N=C1c1ccc(c(c1C)Cl)C#N)O	0.05	0.0
Compound_52	CCCCSc1ccc(c(c1)OC)C#N	0.54	1.0
Compound_53	C=C[C@]12CCC(=O)C=C1CCC1C2CC[C@]2(C1CC[C@@H]2O)C	0.11	0.0
Compound_54	FC(CN(c1ccc2c(c1)c(cc(=O)[nH]2)C(F)(F)F)CC(F)F)F	0.03	0.0
Compound_55	N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[C@@]1(O[C@@]2(C)[C@@H](C1)NS(=O)(=O)c1cccnc1)C	0.03	0.0
Compound_56	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]12C=CC(=O)O1)[C@@H](CC1=C3CCC(=O)C1)C1CC1	0.95	1.0
Compound_57	Oc1c2C3CCC(c2c(n1c1cccc(c1)C(F)(F)F)O)C=C3	0.12	0.0
Compound_58	CCCC1(C)CCc2c(N1)cc1c(c2)c(cc(=O)[nH]1)C(F)(F)F	0.04	0.0
Compound_59	N#Cc1ccc(c(c1Cl)C)N1CC[C@@H]([C@@H]1C)O	0.07	0.0
Compound_60	N#Cc1ccc(cc1C(F)(F)F)N1CCc2c(C1)[nH]cnc2=Nc1sc(c(n1)C(F)(F)F)C(=O)NCC(F)(F)F	0.01	0.0
Compound_61	O=c1[nH]c2cc3N[C@H]4[C@](c3cc2c(c1)C(F)(F)F)(C)CCCC4	0.04	0.0
Compound_62	CC[C@H]1COc2c(N1CC(F)(F)F)cc1c(c2)[nH]c(=O)cc1C(F)(F)F	0.01	0.0
Compound_63	Fc1cccc(c1)C(CC(=O)c1ccc(cc1)Br)Nc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_64	CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(c(c1)Cl)C#N	0.26	0.0
Compound_65	C/C(=C/1\c2ccccc2OCc2c1cccc2)/c1cccc(c1)NS(=O)(=O)C	0.74	1.0
Compound_66	CCC[C@@H]1CCc2c(N1)cc1c(c2)c(cc(=O)[nH]1)C(F)(F)F	0.02	0.0
Compound_67	O=c1oc2cc(ccc2c(c1)C(F)(F)F)N(CC(F)(F)F)CC(F)(F)F	0.62	1.0
Compound_68	N#Cc1ccc(cc1C(F)(F)F)n1c(O)c2c(c1O)[C@]1(O[C@@]2(C)[C@@H](C1)NS(=O)(=O)c1ccccc1F)C	0.04	0.0
Compound_69	O=C(C(c1ccccc1)(O)C)N=c1cc[nH]c(c1)Br	0.17	0.0
Compound_70	CC(C[C@@H]1COc2c(N1CC(F)(F)F)ccc1c2c(cc(=O)[nH]1)C(F)(F)F)C	0.03	0.0
Compound_71	N#Cc1cc(F)c2c(c1)c1ccc3c(c1CO2)C(=CC(N3)(C)C)C	0.85	1.0
Compound_72	O[C@H]1CCN2[C@@H]1[C@@H](N(C2=O)c1ccc(c(c1C)Cl)C#N)C(F)(F)F	0.09	0.0
Compound_73	CC[C@@H]1COc2c(N1CC(F)(F)F)cc1c(c2)[nH]c(=O)cc1C(F)(F)F	0.01	0.0
Compound_74	CCCC1CCNc2c1cc1c(c2)oc(=O)cc1C(F)(F)F	0.18	0.0
Compound_75	CCCN1CCOc2c1cc1c(c2)[nH]c(=O)cc1C(F)(F)F	0.03	0.0
Compound_76	N#Cc1ccc(c(c1C(F)(F)F)C)C(C(F)(F)F)(c1ncsc1)O	0.76	1.0
Compound_77	N#Cc1ccc(c(c1Cl)C)N1C(=O)C2N(S1(=O)=O)C[C@H](C2)O	0.25	0.0
Compound_78	OCCc1scc(n1)C(=O)N[C@H](Cn1ccc(n1)c1ccc(c(c1)Cl)C#N)C	0.24	0.0
Compound_79	O=c1cc(c2c([nH]1)ccc1c2oc(=O)c2c1c(O)ccc2)C(F)(F)F	0.6	1.0
Compound_80	COC1[C@@H]2C[C@@H](CN2N=C1c1ccc(c(c1C)Cl)C#N)F	0.16	0.0
Compound_81	Clc1cc2c(cc1Cl)[nH]c1c2ccc(c1O)Br	0.98	1.0
Compound_82	Fc1cccc(c1)/C=C/1\C[C@@H]2[C@]([C@H]1O)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C=CC(=O)N2C	0.13	0.0
Compound_83	CCCNc1ccc2c(c1)[nH]c(=O)cc2C(F)(F)F	0.04	0.0
Compound_84	Clc1cc(Cl)c2c(c1)c1CCC(c1[nH]2)(O)C(F)(F)F	0.26	0.0