Index	SMILES	Probability	Label
Compound_1	CC(=S)N	0.96	1.0
Compound_2	CC(=O)Nc1ccc(cc1)O	0.91	1.0
Compound_3	CC(=O)N(C)C	0.45	0.0
Compound_4	CC(=CC(=O)O)C	0.34	0.0
Compound_5	CC(=CC(=O)C)C	0.66	1.0
Compound_6	CC(=C)OC(=O)C	0.89	1.0
Compound_7	C1N2CN3CN1CN(C2)C3	0.22	0.0
Compound_8	O=S1(=O)CCCO1	0.9	1.0
Compound_9	OCCN1CCOCC1	0.27	0.0
Compound_10	C1CNCCO1	0.33	0.0
Compound_11	N1CCNCC1	0.02	0.0
Compound_12	OCCN1CCNCC1	0.18	0.0
Compound_13	NCCN1CCNCC1	0.05	0.0
Compound_14	C1CCCS1	0.66	1.0
Compound_15	C1CCCCNC1	0.34	0.0
Compound_16	O=C1CCCCCCCCCCCN1	0.42	0.0
Compound_17	OC1CCCCC1	0.88	1.0
Compound_18	OS(=O)(=O)NC1CCCCC1	0.04	0.0
Compound_19	C1CCC(CC1)NC1CCCCC1	0.29	0.0
Compound_20	NC1CCCCC1	0.17	0.0
Compound_21	O=C1CCC(CC1)C1CCCCC1	0.96	1.0
Compound_22	O=C(c1ccccc1)C1CCCCC1	0.92	1.0
Compound_23	O=C1CCCCCN1	0.06	0.0
Compound_24	O=C1CCCCC1	0.96	1.0
Compound_25	ON=C1CCCCC1	0.53	1.0
Compound_26	C1OC1C1CCC2C(C1)O2	0.8	1.0
Compound_27	c1cc2cccc3c2c(c1)CC3	0.98	1.0
Compound_28	C1COC=CC1	0.96	1.0
Compound_29	O=C1CCCC(=O)O1	0.87	1.0
Compound_30	O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.99	1.0
Compound_31	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.97	1.0
Compound_32	ClC1CC2C(C1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_33	Oc1cccc2c1C(=O)c1c(C2)cccc1O	0.96	1.0
Compound_34	O=C1Cc2c(C1)cccc2	0.99	1.0
Compound_35	O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.98	1.0
Compound_36	Nn1cnnc1	0.86	1.0
Compound_37	c1coc(c1)CNc1ncnc2c1[nH]cn2	0.11	0.0
Compound_38	c1ccc[nH]1	0.99	1.0
Compound_39	NC(=O)c1cnccn1	0.96	1.0
Compound_40	O=C1OC(=O)c2c3c1ccc1c3c(cc2)C(=O)OC1=O	0.79	1.0
Compound_41	Clc1ccccn1	0.99	1.0
Compound_42	OCCc1ccccn1	0.16	0.0
Compound_43	N#Cc1ccccn1	0.98	1.0
Compound_44	Brc1ccccn1	1.0	1.0
Compound_45	Brc1nc2c(s1)cccc2	0.99	1.0
Compound_46	c1ccc2c(c1)oc1c2cccc1	1.0	1.0
Compound_47	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_48	NC(=O)N1c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_49	O=c1oc(=O)c2c([nH]1)cccc2	0.17	0.0
Compound_50	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.97	1.0