Index	SMILES	Probability	Label
Compound_1	Cc1ccc(c(c1)O)C	0.98	1.0
Compound_2	CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC	0.99	1.0
Compound_3	N#CCCCCC#N	0.93	1.0
Compound_4	ClC=CCl	0.99	1.0
Compound_5	CN=C(CN(=O)=O)NCCSCc1ccc(o1)CN(C)C	0.05	0.0
Compound_6	CC(=O)Oc1ccccc1C(=O)O	0.01	0.0
Compound_7	OC(=O)COc1nc(F)c(c(c1Cl)N)Cl	0.04	0.0
Compound_8	O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl	0.09	0.0
Compound_9	O=C1CCC(C1)CC(c1ccc(c(c1)Cl)S(=O)(=O)C)C(=O)Nc1cnccn1	0.05	0.0
Compound_10	Cc1ccc(cc1)N(C)C	0.93	1.0
Compound_11	OCC1CCC(O1)n1cnc2c1nc[nH]c2=O	0.0	0.0
Compound_12	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.03	0.0
Compound_13	N#CCC#N	0.83	1.0
Compound_14	NCCN	0.11	0.0
Compound_15	CSC(CN=O)(C)C	0.86	1.0
Compound_16	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.04	0.0
Compound_17	CCCCCCCCC(CCCCCC)CO	0.97	1.0
Compound_18	CCOP(OCC)O	0.94	1.0
Compound_19	NCCCCCCN	0.72	1.0
Compound_20	CC(=O)OC(C1CCC(=CC1)C)(C)C	0.34	0.0
Compound_21	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.99	1.0
Compound_22	NCCCN1CCOCC1	0.06	0.0
Compound_23	Cc1ccc(c(c1)C)C	0.92	1.0
Compound_24	CC(c1ccc(cc1)c1ccc(cc1)C(C)(C)C)(C)C	0.99	1.0
Compound_25	CCCCCc1ccc(cc1)Cl	0.97	1.0
Compound_26	O=C(c1ccccc1)Oc1ccccc1	0.96	1.0
Compound_27	Nc1cc(Cl)cc(c1)Cl	0.92	1.0
Compound_28	CCCCCCCCCCCCC=C	0.97	1.0
Compound_29	OC(=O)C1C2C3(C4C51CC(=C)C(C5)(O)CC4)C=CC(C2(C)C(=O)O3)O	0.29	0.0
Compound_30	O=C1CCC(N1C)c1cccnc1	0.06	0.0
Compound_31	CCNc1nc(NC(C)C)nc(n1)SC	0.93	1.0
Compound_32	CN1CCCC1c1cccnc1	0.01	0.0
Compound_33	FC(C(C(F)(F)F)(c1ccc(cc1)O)c1ccc(cc1)O)(F)F	0.99	1.0
Compound_34	Oc1ccc(cc1)C12CC3CC(C2)CC(C1)C3	0.99	1.0
Compound_35	CC(=O)C=CC1C(=CCCC1(C)C)C	0.59	1.0
Compound_36	CCCC=CC=O	0.97	1.0
Compound_37	C=Cc1ccc(cc1)C	0.99	1.0
Compound_38	NC(=O)OCc1ncc(n1C)N(=O)=O	0.09	0.0
Compound_39	N#CC(O)(C)C	0.91	1.0
Compound_40	BrC(C#N)Br	0.98	1.0
Compound_41	C[Si](=O)C	0.96	1.0
Compound_42	CCCCCCCCCCCCCC(=O)OC(C)C	0.91	1.0
Compound_43	CC(CC(O)C)C	0.57	1.0
Compound_44	NCCNCCN	0.03	0.0
Compound_45	NCc1cccc(c1)CN	0.47	0.0
Compound_46	N#C[C@@H](c1ccc(c(c1)Oc1ccccc1)F)OC(=O)[C@H]1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_47	C=C[C@@]12CCc3c([C@H]1CC[C@]1([C@H]2CC[C@@H]1O)C)ccc(c3)O	0.32	0.0
Compound_48	CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.62	1.0
Compound_49	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	1.0	1.0
Compound_50	O=C(c1ccccc1O)OCc1ccccc1	0.98	1.0
Compound_51	OC(=O)CS	0.88	1.0
Compound_52	C1COC=CC1	0.96	1.0
Compound_53	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.95	1.0
Compound_54	Cc1cccc(c1)C	0.99	1.0
Compound_55	CCOP(=O)(Oc1cc(C)nc(n1)C(C)C)OCC	0.33	0.0
Compound_56	CC1=CC(=O)C(C(=O)O1)C(=O)C	0.57	1.0
Compound_57	CC(c1cccc(c1)C(C)C)C	0.99	1.0
Compound_58	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.13	0.0
Compound_59	CNC(=O)ON=C(SC)C	0.04	0.0
Compound_60	COc1ccc(cc1)CC=C	0.89	1.0
Compound_61	Clc1cccc(n1)C(Cl)(Cl)Cl	0.93	1.0
Compound_62	O=c1ccc2c(o1)cccc2	0.87	1.0
Compound_63	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.91	1.0
Compound_64	Cc1ccc(c(c1O)C)C	0.98	1.0
Compound_65	ICCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_66	ClCCN(P1(=O)NCCCO1)CCCl	0.9	1.0
Compound_67	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.25	0.0
Compound_68	CCC1(CCC(=O)NC1=O)c1ccc(cc1)N	0.73	1.0
Compound_69	OC(=O)c1cccc(c1)C(=O)O	0.78	1.0
Compound_70	CC1N=NC(=O)N(C1)N=Cc1cccnc1	0.02	0.0
Compound_71	CCCCCCCCOC1OC(CO)C(C(C1O)O)O	0.71	1.0
Compound_72	C[Si]1(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C	0.94	1.0
Compound_73	OCN1C(=O)NC(=O)C1(C)C	0.06	0.0
Compound_74	Clc1ccc(cc1)N(=O)=O	0.92	1.0
Compound_75	ClCC(CCl)Cl	0.97	1.0
Compound_76	CCCCCCCCCCCC(=O)OCC(OC(=O)CCCCC(=O)O)C	0.17	0.0
Compound_77	Cc1cccc(c1)O	0.95	1.0
Compound_78	c1ccc(cc1)Oc1ccccc1	0.99	1.0
Compound_79	CCCCCC(C=C)O	0.89	1.0
Compound_80	CCOC(=O)COc1ccc(cc1Cl)Cl	0.91	1.0
Compound_81	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.14	0.0
Compound_82	CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C	0.96	1.0
Compound_83	OCC(CO)O	0.11	0.0
Compound_84	CCCCCOC(=O)c1ccccc1C(=O)OCCCCC	0.74	1.0
Compound_85	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_86	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC	0.23	0.0