Index	SMILES	Probability	Label
Compound_1	OCc1cc(ccc1O)C(CNCCCCCCOCCCCc1ccccc1)O	0.01	0.0
Compound_2	N#Cc1ccc(cc1C(F)(F)F)NC(=O)C(CS(=O)(=O)c1ccc(cc1)F)(O)C	0.03	0.0
Compound_3	CN(Cc1cccc2c1cccc2)CC=CC#CC(C)(C)C	0.06	0.0
Compound_4	CCCN(CCC)CCc1cccc2c1CC(=O)N2	0.0	0.0
Compound_5	CCCN(C1CCc2c(C1)cccc2O)CCc1cccs1	0.26	0.0
Compound_6	NCC1CC1(c1ccccc1)C(=O)N(CC)CC	0.01	0.0
Compound_7	CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_8	O=C1N(COP(=O)(O)O)C(=O)NC1(c1ccccc1)c1ccccc1	0.04	0.0
Compound_9	COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C	0.01	0.0
Compound_10	OC(=O)CC(CC(C=Cc1c(c2ccc(cc2)F)c2c(n1C(C)C)cccc2)O)O	0.06	0.0
Compound_11	Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2	0.06	0.0
Compound_12	CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O	0.08	0.0
Compound_13	CC(NCC(c1ccc(cc1)O)O)CCc1ccc(cc1)O	0.0	0.0
Compound_14	CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1CC(CC1C(=O)O)C1CCCCC1)CCCCc1ccccc1	0.06	0.0
Compound_15	CCn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCNC(C1)C)c(c2)F	0.0	0.0
Compound_16	Fc1ccc(cc1)n1cc(C(=O)O)c(=O)c2c1cc(N1CCNCC1)c(c2)F	0.0	0.0
Compound_17	CN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2c1ccc(cc1)F)C(=O)O	0.0	0.0
Compound_18	O=C1C=CC2(C(N1)CCC1C2CCC2(C1CCC2C(=O)NC(C)(C)C)C)C	0.31	0.0
Compound_19	CCN(c1ccc(c(c1)C)N=C1C=C(C(=O)Nc2ccccc2)C(=O)c2c1cccc2)CC	0.16	0.0
Compound_20	CCC(N1CCCC1=O)C(=O)N	0.76	1.0
Compound_21	O=S(c1nc2c([nH]1)cccc2)Cc1nccc(c1C)OCC(F)(F)F	0.02	0.0
Compound_22	CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2	0.0	0.0
Compound_23	CCOc1ccccc1OCCNC(Cc1ccc(c(c1)S(=O)(=O)N)OC)C	0.05	0.0
Compound_24	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2	0.0	0.0
Compound_25	CC1SCC2(O1)CN1CCC2CC1	0.01	0.0
Compound_26	COC(=O)C1CC2=CC(=O)CCC2(C23C1C1CCC4(C1(C)CC3O2)CCC(=O)O4)C	0.41	0.0
Compound_27	CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.0	0.0
Compound_28	CC1NC(C)CN(C1)c1c(F)c(N)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_29	CCc1ccc(nc1)CCOc1ccc(cc1)CC1SC(=O)NC1=O	0.03	0.0
Compound_30	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2	0.0	0.0
Compound_31	N#Cc1ccc(cc1)C(n1cncn1)c1ccc(cc1)C#N	0.95	1.0
Compound_32	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2	0.02	0.0
Compound_33	OC(=O)C1CCCN(C1)CCC=C(c1sccc1C)c1sccc1C	0.01	0.0
Compound_34	O=C1CN2C3CC1CC2CC(C3)OC(=O)c1c[nH]c2c1cccc2	0.02	0.0
Compound_35	COCCCOc1ccnc(c1C)CS(=O)c1nc2c([nH]1)cccc2	0.11	0.0
Compound_36	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_37	N#CC(c1cc(cc(c1)C(C#N)(C)C)Cn1ncnc1)(C)C	0.38	0.0
Compound_38	CC1CCC2C(C31COC(OC3)(C)C)C2(C)C	0.67	1.0
Compound_39	CC1CCC2C(C31COC(OC3)(C)C)C2(C)C	0.67	1.0
Compound_40	CCCCC(COC(=O)c1ccc(cc1)N(N=O)C)CC	0.57	1.0
Compound_41	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_42	COc1cc(ccc1O)C1OCCC(=C)C1	0.7	1.0
Compound_43	COc1c(CC=C(CCC(=O)OCCN2CCOCC2)C)c(O)c2c(c1C)COC2=O	0.06	0.0
Compound_44	O=S(CCCC(C(F)(F)F)(F)F)CCCCCCCCCC1Cc2cc(O)ccc2C2C1C1CCC(C1(CC2)C)O	0.85	1.0
Compound_45	Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1	0.01	0.0
Compound_46	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl	0.0	0.0
Compound_47	CCCC1OCCC(C1)(C)OC(=O)C	0.83	1.0
Compound_48	CC1COC(O1)(C)c1ccc2c(c1)C(C)(C)CCC2(C)C	0.51	1.0
Compound_49	CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(s2)C	0.0	0.0
Compound_50	CCCCc1ncc(n1Cc1ccc(cc1)C(=O)O)C=C(C(=O)O)Cc1cccs1	0.02	0.0
Compound_51	OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1	0.02	0.0
Compound_52	C#CCNC1CCc2c1cccc2	0.12	0.0
Compound_53	CCCCC(=O)N(C(C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.01	0.0
Compound_54	Nc1nc(=O)n(cc1F)C1CSC(O1)CO	0.0	0.0
Compound_55	CCCCS(=O)(=O)NC(C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1	0.09	0.0
Compound_56	COCc1c(c2ccc(cc2)F)c(C=CC(CC(CC(=O)O)O)O)c(nc1C(C)C)C(C)C	0.06	0.0
Compound_57	O=C1Nc2c(C1)cc(c(c2)Cl)CCN1CCN(CC1)c1nsc2c1cccc2	0.0	0.0
Compound_58	NC1C2C1CN(C2)c1nc2c(cc1F)c(=O)c(cn2c1ccc(cc1F)F)C(=O)O	0.0	0.0
Compound_59	NCC(CC(=O)O)CC(C)C	0.01	0.0
Compound_60	CCN(c1cccc(c1)c1ccnc2n1ncc2C#N)C(=O)C	0.18	0.0
Compound_61	Cc1cc2c(cc1C(=C)c1ccc(cc1)C(=O)O)C(C)(C)CCC2(C)C	0.31	0.0
Compound_62	CC1(C)C2CCC3(C1C1(OCCO1)CCC3(C)C)C2	0.13	0.0
Compound_63	FC(C1(C#CC2CC2)OC(=O)Nc2c1cc(Cl)cc2)(F)F	0.12	0.0
Compound_64	CNC1Cc2c(CC1)[nH]c1c2cc(cc1)C(=O)N	0.07	0.0
Compound_65	O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C	0.19	0.0
Compound_66	Oc1ccc(cc1)C1C(CCC(c2ccc(cc2)F)O)C(=O)N1c1ccc(cc1)F	0.07	0.0
Compound_67	CC(=O)NCC1OC(=O)N(C1)c1ccc(c(c1)F)N1CCOCC1	0.01	0.0
Compound_68	CC(CC1OCC(CO1)C)C	0.84	1.0
Compound_69	Clc1ccc2c(c1)nn(n2)c1ccc(cc1O)OC(=O)c1ccccc1	0.53	1.0
Compound_70	Cc1ccc(cc1)c1cc(nn1c1ccc(cc1)S(=O)(=O)N)C(F)(F)F	0.04	0.0
Compound_71	O=C1N(C)CC(=O)N2C1Cc1c(C2c2ccc3c(c2)OCO3)[nH]c2c1cccc2	0.91	1.0
Compound_72	NCC1CN(CC1=NOC)c1nc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_73	Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1	0.01	0.0
Compound_74	CCCCCCC(COC(=O)c1ccccc1O)CCCC	0.97	1.0
Compound_75	CCOC(=O)C1=CC(C(C(C1)N)NC(=O)C)OC(CC)CC	0.02	0.0
Compound_76	O=C1NC(CC2OC2(C)CCCC(C(C(C(=O)C(C(C1)O)(C)C)C)O)C)C(=Cc1csc(n1)C)C	0.13	0.0
Compound_77	CC(c1cccc2c1cccc2)NCCCc1cccc(c1)C(F)(F)F	0.19	0.0
Compound_78	N1CC2CC(C1)c1c2cc2c(c1)nccn2	0.01	0.0
Compound_79	CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(cc1O)N(CC)CC	0.52	1.0
Compound_80	NC(Cc1cc(F)c(cc1F)F)CC(=O)N1CCn2c(C1)nnc2C(F)(F)F	0.04	0.0