Index	SMILES	Probability	Label
Compound_1	CCCCC(CO)(CO)CC	0.6	1.0
Compound_2	OCC(CO)(CO)CO	0.38	0.0
Compound_3	C=CCCCCCCCCC(=O)O	0.44	0.0
Compound_4	CCCCCCC(CO)O	0.94	1.0
Compound_5	C1CC=CCCC=C1	0.96	1.0
Compound_6	NCCNCCN	0.03	0.0
Compound_7	OCCCCCO	0.95	1.0
Compound_8	CN(CCCCCCN(C)C)C	0.31	0.0
Compound_9	O1COCOC1	0.86	1.0
Compound_10	OCCCCO	0.94	1.0
Compound_11	NCCCCN	0.45	0.0
Compound_12	NCCCN	0.19	0.0
Compound_13	CCCCN	0.64	1.0
Compound_14	NCCCN(C)C	0.19	0.0
Compound_15	Oc1nc(O)nc(n1)O	0.34	0.0
Compound_16	Nc1nc(N)nc(n1)N	0.97	1.0
Compound_17	Clc1nc(Cl)nc(n1)Cl	0.98	1.0
Compound_18	C=CCOC(=O)c1cccc(c1)C(=O)OCC=C	0.98	1.0
Compound_19	Oc1cccc(c1)O	0.97	1.0
Compound_20	Nc1cccc(c1)N	0.95	1.0
Compound_21	CC1COC(=O)O1	0.94	1.0
Compound_22	OC(=O)C1CCC(CC1)C(=O)O	0.34	0.0
Compound_23	OCCO	0.98	1.0
Compound_24	NCCN	0.11	0.0
Compound_25	Nc1ccc(cc1)N	0.99	1.0
Compound_26	O=C1CCCCCCCCCCCC(=O)OCCO1	0.86	1.0
Compound_27	NCCCN(CCCN)C	0.4	0.0
Compound_28	NCCCNCCNCCCN	0.11	0.0
Compound_29	NCCCN(CC)CC	0.45	0.0
Compound_30	NCCOB(O)O	0.56	1.0
Compound_31	CCCCN(CCCC)CCCC	0.51	1.0
Compound_32	CC(=O)OC(COC(=O)C)COC(=O)C	0.41	0.0
Compound_33	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.02	0.0
Compound_34	CCC(Nc1ccc(cc1)NC(CC)C)C	0.61	1.0
Compound_35	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.33	0.0
Compound_36	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_37	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.23	0.0
Compound_38	C1N2CN3CN1CN(C2)C3	0.22	0.0
Compound_39	OCC1COC(O1)(C)C	0.52	1.0
Compound_40	OC(=O)c1ccc(cc1)C(=O)O	0.69	1.0
Compound_41	CCCCCCCCCCCCCCCC[N+](CC(=O)[O-])(C)C	0.24	0.0
Compound_42	[O-]C(=O)C[N+](C)(C)C	0.01	0.0
Compound_43	CCCCCCCCCCCC[N+](CC(=O)[O-])(C)C	0.24	0.0
Compound_44	[O-]C(=O)C[N+](CCCNS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C)C	0.19	0.0
Compound_45	CCCCCCCCCCCC[N+](CC(CS(=O)(=O)[O-])O)(C)C	0.21	0.0
Compound_46	CCCCCCCCNC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NCCCCCCCC	0.51	1.0
Compound_47	OCNC(=O)N(C1C(=O)N(C(=O)N1CO)CO)CO	0.02	0.0
Compound_48	OCN1C(=O)NC(=O)C1NC(=O)NCNC(=O)NC1C(=O)NC(=O)N1CO	0.01	0.0
Compound_49	CN(C(=O)Nc1ccccc1)C	0.85	1.0
Compound_50	CN(C(=O)N(c1ccccc1)C)c1ccccc1	0.87	1.0