Index	SMILES	Probability	Label
Compound_1	CCC(=O)N1CC[C@@H](C1)N(c1ccc(c(c1)Cl)C#N)Cc1cc(F)ccc1C	0.13	0.0
Compound_2	Clc1ccc2c(c1)N1CCC[C@@H]([C@H]1c1c(S2)cccc1)NC(=O)C(F)(F)F	0.03	0.0
Compound_3	Cc1cccc(c1)C(=O)CC(c1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_4	O=C1CCC2=C(C1)CCC1C2=C(OC[C@]2([C@H]1CC[C@@]2(O)C#Cc1ccccc1)C)c1ccc(cc1)N(C)C	0.17	0.0
Compound_5	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2C1CCC(=O)C2	0.05	0.0
Compound_6	N#Cc1ccc(cc1Cl)N(C(C(=O)N(C)C)C)Cc1ccccc1Cl	0.8	1.0
Compound_7	N#Cc1cc(ccc1F)c1ccc2c(c1)n(C(C)C)c(=O)[nH]2	0.09	0.0
Compound_8	N#Cc1scc(c1)c1ccc2c(c1)C(C)(C)OC(N2)(C)C	0.87	1.0
Compound_9	CCC(n1c(=S)[nH]c2c1cc(cc2)c1ccc(c(c1)Cl)F)CC	0.14	0.0
Compound_10	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCOCCO[C@H]1CC[C@]3([C@@H](C1)C[C@H]([C@@H]1[C@@H]3C[C@H](O)[C@]3([C@H]1CC[C@@H]3[C@@H](CCC(=O)O)C)C)O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.03	0.0
Compound_11	Fc1ccc2c(c1)c1ccc3c(c1/C(=C/c1ccncc1)/O2)C(=CC(N3)(C)C)C	0.89	1.0
Compound_12	N#Cc1ccc(cc1)c1cn(c2c1ccc(c2)NS(=O)(=O)C)C(C)C	0.93	1.0
Compound_13	CC1=CC(C)(C)Nc2c1cc1c(c2)Cc2c1ccc(c2)N(=O)=O	0.66	1.0
Compound_14	CCC1(CC)OC(=O)N(c2c1cc(cc2)Nc1ccc(c(c1)C#N)F)C	0.36	0.0
Compound_15	N#Cc1ccc(n1C)c1ccc2c(c1)C(C)(C)CC2(C)O	0.83	1.0
Compound_16	Fc1ccc2c(c1)c1ccc3c(c1C(O2)C)C(=CC(N3)(C)C)C	0.91	1.0
Compound_17	Fc1ccc(cc1F)c1ccc2c(c1)n(C1CCCC1)c(=O)[nH]2	0.03	0.0
Compound_18	OCC(=O)[C@@]12O[C@](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)(C)c1ccc(cc1)Sc1ccc(cc1)N	0.15	0.0
Compound_19	N#Cc1ccc(cc1F)c1ccc2c(c1)C1(CCCCC1)C(=S)N2	0.45	0.0
Compound_20	S=C1Nc2ccc(cc2C(O1)(C)c1ccccc1)c1cccc(c1)Cl	0.77	1.0
Compound_21	O=C1CC[C@]2([C@@](C1(C)C)(O)CC[C@@H]1[C@]2(C)c2[nH]c3c(c2C1)cccc3)C	0.12	0.0
Compound_22	COc1ccc2c(c1)c1ccc3c(c1C(O2)c1ccc(cc1)Cl)C(=CC(N3)(C)C)C	0.96	1.0
Compound_23	N#Cc1cc(F)cc(c1)c1ccc2c(c1)C(C)(C)OC(N2)(C)C	0.88	1.0
Compound_24	CCC1(CC)OC(=O)N(c2c1cc(cc2)Nc1cccc(c1Cl)Cl)C	0.59	1.0
Compound_25	Brc1ccc(cc1)/C=C/1\Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.95	1.0
Compound_26	Fc1cccc(c1)C(CC(=O)c1cccc(c1)C)Nc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_27	Clc1ccc2c(c1)Cc1c2cc2c(c1)NC(C=C2C)(C)C	0.84	1.0
Compound_28	C#CCC1(O)CC(c2c1ccc(c2)c1ccc(n1C)C#N)(C)C	0.83	1.0
Compound_29	N#Cc1cc(F)cc(c1)c1ccc2c(c1)C(C)(C)OC(=S)N2CC	0.86	1.0
Compound_30	N#Cc1ccc(n1C)c1ccc2c(c1)CCC2O	0.1	0.0
Compound_31	N#CC12C[C@@](C)(C(=O)N=c3scc[nH]3)C(c3c1cccc3)c1c2cccc1	0.25	0.0
Compound_32	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C(=O)NCCCCCC(=O)NC(C(=O)O)CC(C)C)C)C1=C2CCC2=C1CCC(=O)C2	0.02	0.0
Compound_33	CCCCn1c2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.07	0.0
Compound_34	O=C(c1ccc(c(c1)Cl)Cl)CC(C1CCCCC1)Nc1ccc(cc1)N(=O)=O	0.74	1.0
Compound_35	N#Cc1sc(c(c1C)c1ccc2c(c1)C(=CC(N2)(C)C)C)C	0.71	1.0
Compound_36	Brc1cc(ccc1O)[C@@H](C(C(=O)N=c1scc[nH]1)(C)C)c1ccccc1	0.69	1.0
Compound_37	O=C1CCC2C(=CC[C@@H]3[C@@H]2[C@H](C[C@]2([C@H]3CC[C@@]2(O)C#CC(C)(C)C)C)c2ccc(cc2)N2CCN(CC2)S(=O)(=O)C)C1	0.14	0.0
Compound_38	N#Cc1ccc(cc1)C(=O)CC(c1ccsc1)Nc1ccc(cc1)N(=O)=O	0.79	1.0
Compound_39	CC1=CC(C)(C)Nc2c1c1Cc3c(c1cc2)cccc3	0.71	1.0
Compound_40	S=C1Nc2ccc(cc2C(O1)(C)C)c1cc(Br)cc(c1)OC(F)(F)F	0.95	1.0
Compound_41	N#Cc1ccc(cc1Cl)N(C(c1nnnn1C)CC(C)C)CC(C)C	0.57	1.0
Compound_42	COc1ccccc1c1c[nH]c2c1cccc2NS(=O)(=O)C	0.73	1.0
Compound_43	S=C1Nc2ccc(cc2C(O1)(C)C)c1ccccc1Cl	0.89	1.0
Compound_44	OCC(=O)[C@@]12O[C@@H](O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CC(=C1[C@]2(C)C=CC(=O)C1)F)F)c1ccc(cc1)Cc1ccc(c(c1)OC)N	0.11	0.0
Compound_45	CC1Nc2ccc(cc2C(O1)(C)C)c1cccc(c1)F	0.89	1.0
Compound_46	Fc1ccc(cc1)/C=C/1\Oc2ccccc2c2c1c1C(=CC(Nc1cc2)(C)C)C	0.9	1.0
Compound_47	Fc1ccc(cc1F)c1ccc2c(c1)n(C1CCCC1)c(=S)[nH]2	0.04	0.0
Compound_48	N#Cc1cccc(c1)c1ccc2c(c1)C1(CCCCC1)OC(=S)N2	0.53	1.0
Compound_49	Clc1ccc2c(c1)N1CCCC(C1c1c(O2)cccc1)NC(=O)C(F)(F)F	0.02	0.0
Compound_50	O=C(C(CC(c1ccccc1)(C)C)(Cc1ccccc1)O)Nc1ccc2c(c1)coc2O	0.26	0.0
Compound_51	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C(=O)C)C)C1=C2CCC2=C1CCC(=O)C2	0.1	0.0
Compound_52	N#Cc1cc(cc(c1)c1ccc2c(c1)C(C)(C)OC(=S)N2)OC(F)(F)F	0.83	1.0
Compound_53	N#Cc1ccc(o1)c1ccc2c(c1)C1(CCCCC1)C(=S)N2	0.33	0.0
Compound_54	O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC[C@@H]2C(=O)CN12=[Gd]34567=N(CC2)(CCN=7(CCN=6(CC1)CC(=O)O3)CC(=O)O5)CC(=O)O4)C)C	0.12	0.0
Compound_55	O=C1Nc2ccc(cc2C(O1)(C)C)c1cccc(c1)F	0.71	1.0
Compound_56	N#Cc1ccc(n1C)c1ccc(cc1F)NS(=O)(=O)CC	0.82	1.0
Compound_57	CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]12OCC=C1)CCC1=C3CCC(=O)C1	0.87	1.0
Compound_58	Clc1ccc2c(c1)c1ccc3c(c1C(O2)c1ccccc1)C(=CC(N3)(C)C)C	0.95	1.0
Compound_59	CCC1(OCC(=O)Nc2c1cc(cc2)c1ccc(c(c1)Cl)F)c1ccco1	0.16	0.0
Compound_60	O=C1CCC2=C(C1)CCC1C2CC[C@]2(C1C1CC1[C@]12CCC(=O)O1)C	0.74	1.0
Compound_61	N#Cc1cc(F)cc(c1)c1cc(F)c2c(c1)C(C)(C)OC(=O)N2	0.41	0.0
Compound_62	N#Cc1occ(c1)c1ccc2c(c1)C(C)(C)OC(=O)N2	0.46	0.0
Compound_63	O=C1CCC2=C(C1)COC1C2=C(C[C@]2([C@H]1CC[C@@]2(O)C#Cc1ccccc1F)C)c1ccc(cc1)N(C)C	0.27	0.0
Compound_64	BrCCCCCCCCCOc1ccc(cc1)C1C[C@@]2(C)[C@H](C3=C1C1=C(CC3)CC(=O)CC1)CC[C@@]2(O)C#CC	0.32	0.0
Compound_65	CCN(c1ccc(cc1)[C@H]1C[C@@]2(C)[C@H]([C@H]3[C@H]1C1CCC(=O)CC1=CC3)CC[C@@]2(O)C#CC(C)(C)C)CC	0.16	0.0
Compound_66	O=C1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2C(=O)C)C)C1)C	0.92	1.0
Compound_67	N#Cc1ccc(cc1)C1=NN(CCCC1)S(=O)(=O)c1ccc(s1)Br	0.8	1.0
Compound_68	N#Cc1ccc(cc1Cl)N([C@H]1CCN(C1)C(C(=O)C)O)Cc1ccccc1C	0.09	0.0
Compound_69	N#Cc1ccc(n1C)c1ccc(cc1)NS(=O)(=O)C	0.92	1.0
Compound_70	Fc1ccc(c(c1)C(CC(C(F)(F)F)(C(=O)Nc1ccc2c(c1)c(C)noc2=O)O)(C)C)O	0.2	0.0
Compound_71	N#Cc1ccc(n1C)c1cc(F)c2c(c1)C(C)(C)C(=O)N2CC(C)C	0.64	1.0
Compound_72	CCCN1c2c(F)cc(cc2C(C1=O)(C)C)c1ccc(n1C)C#N	0.41	0.0
Compound_73	O=C1CCC2=C(C1)CCC1=C2C(C[C@]2([C@H]1C[C@H](C2C(=O)C1CC1)C)C)c1ccc(cc1)c1ccncc1	0.64	1.0
Compound_74	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(CCCCCC(=O)N)C)C1=C2CCC2=C1CCC(=O)C2	0.03	0.0
Compound_75	N#Cc1ccc(cc1Cl)N(C(c1nncn1C)C(C)C)Cc1ccccc1Cl	0.6	1.0
Compound_76	Fc1ccc2c(c1)c1ccc3c(c1/C(=C/c1ccccc1F)/O2)C(=CC(N3)(C)C)C	0.91	1.0
Compound_77	CCC1=N[C@@]2(C(=C)O1)CC[C@@H]1[C@]2(C)CC(c2ccc(cc2)C(=O)C)C2=C1CCC1=C2CCC(=O)C1	0.18	0.0
Compound_78	O=C(O[C@@H]1[C@@H](C)c2c(NC1(C)C)cc(c(c2F)c1cccc2c1[nH]cc2Cl)F)NC1CCCCC1	0.04	0.0
Compound_79	COc1ccc(cc1)C(=O)CC(C1CCCCC1)Nc1ccc(cc1)N(=O)=O	0.52	1.0
Compound_80	Fc1ccc2c(c1)c1ccc3c(c1C(=C)O2)C(=CC(N3)(C)C)C	0.94	1.0
Compound_81	N#Cc1ccc(cc1Cl)N(C(c1nncn1C)C)Cc1ccccc1Cl	0.28	0.0
Compound_82	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)N(C)C)C1=C2OCC2=C1CCC(=O)C2	0.13	0.0
Compound_83	CC#C[C@]1(O)CC[C@@H]2[C@]1(C)CC(c1ccc(cc1)O)C1=C2CCC2=C1CCC(=O)C2	0.12	0.0