Index	SMILES	Probability	Label
Compound_1	CCC(CO)(CO)CO	0.53	1.0
Compound_2	OCC(CO)(CO)C	0.43	0.0
Compound_3	OP1Oc2c(cc(cc2C2CCCCC2)C)Cc2c(O1)c(cc(c2)C)C1CCCCC1	0.82	1.0
Compound_4	OCCN(C(CO)(CO)CO)CCO	0.05	0.0
Compound_5	CCCCCCCC(=O)CC(=O)c1ccccc1	0.87	1.0
Compound_6	COC(=O)c1ccc(cc1N=NC(C(=O)C)C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)OC	0.26	0.0
Compound_7	CN(CCCNCCCN(C)C)C	0.36	0.0
Compound_8	CCC(CO)O	0.88	1.0
Compound_9	OCC(CO)O	0.11	0.0
Compound_10	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(C)C	0.81	1.0
Compound_11	CN(CCCN(C)C)CCCN(C)C	0.2	0.0
Compound_12	O=C1OC(=O)c2c1cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)(C)C	0.96	1.0
Compound_13	OC(=O)CCC(P(=O)(O)O)(C(=O)O)CC(=O)O	0.02	0.0
Compound_14	NCCNCCNCCC[Si](OC)(OC)OC	0.14	0.0
Compound_15	OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCO	0.26	0.0
Compound_16	C[Si](c1ccccc1)(O[Si](c1ccccc1)(c1ccccc1)C)O[Si](c1ccccc1)(c1ccccc1)C	0.97	1.0
Compound_17	CCCCC(COC(=O)c1cc(C(=O)OCC(CCCC)CC)c(cc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC	0.96	1.0
Compound_18	OC1C(C)(C)C(C1(C)C)O	0.8	1.0
Compound_19	Nc1c(C)cccc1N	0.79	1.0
Compound_20	CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(c1=O)CCC[Si](OC)(OC)OC)(OC)OC	0.03	0.0
Compound_21	NCC1CCCC(C1)CN	0.19	0.0
Compound_22	COC(=O)c1cc(ccc1C(=O)OC)C(=O)OC	0.86	1.0
Compound_23	CCO[Si](OCC)(OCC)CCCOC(=O)C(=C)C	0.74	1.0
Compound_24	CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC	0.92	1.0
Compound_25	CCCCOCCO[Si](OCCOCCCC)(OCCOCCCC)OCCOCCCC	0.98	1.0
Compound_26	CC(=C)C(=O)OCCC[Si](O[Si](C)(C)C)(O[Si](C)(C)C)O[Si](C)(C)C	0.86	1.0
Compound_27	CC(C(C(COC(=O)C(C)C)(C)C)OC(=O)c1ccccc1C(=O)OCc1ccccc1)C	0.83	1.0
Compound_28	O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2	0.97	1.0
Compound_29	ClC[Si](OCC)(OCC)OCC	0.99	1.0
Compound_30	COC(=O)c1cccc(c1)C(=O)OC	0.92	1.0
Compound_31	O=C1C=CC(=O)c2c1cccc2	0.83	1.0
Compound_32	OCC(N(=O)=O)(CO)CO	0.6	1.0
Compound_33	O=CC(Cc1ccc2c(c1)OCO2)C	0.98	1.0
Compound_34	CCC(C(=O)c1ccc(cc1)N1CCOCC1)(N(C)C)Cc1ccc(cc1)C	0.09	0.0
Compound_35	CCC(CO)(CO)N	0.03	0.0
Compound_36	FC1COC(=O)O1	0.66	1.0
Compound_37	Oc1ccc(cc1)C(=O)c1ccccc1	1.0	1.0
Compound_38	OCCCCCCCCCCO	0.97	1.0
Compound_39	C=CCCCCCCCCC=O	0.98	1.0
Compound_40	CCCCNCCCC	0.94	1.0
Compound_41	CC(=O)OCCOC(=O)C	0.7	1.0
Compound_42	CN(CCN(C)C)C	0.22	0.0
Compound_43	CN1CN(C)CN(C1)C	0.21	0.0
Compound_44	Sc1nnc(s1)S	0.85	1.0
Compound_45	O=C1NS(=O)(=O)c2c1cccc2	0.02	0.0
Compound_46	CCC(c1cc(O)c(cc1O)C(CC)(C)C)(C)C	0.96	1.0
Compound_47	CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C	0.65	1.0
Compound_48	NCC(N)C	0.11	0.0
Compound_49	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.06	0.0
Compound_50	CCOC(=O)C(CC(=O)OCC)(CC(=O)OCC)O	0.25	0.0
Compound_51	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.02	0.0
Compound_52	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.45	0.0
Compound_53	CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC	0.3	0.0
Compound_54	OCC(CO)(CO)N	0.04	0.0
Compound_55	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.89	1.0
Compound_56	c1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_57	CCOC(=O)C1CCC(CC1)C(=O)OCC	0.95	1.0
Compound_58	S=c1[nH]nc(s1)SSc1n[nH]c(=S)s1	0.58	1.0
Compound_59	CC(CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C)C	0.93	1.0
Compound_60	CCCCO	0.99	1.0
Compound_61	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)C(C)(C)C	0.99	1.0
Compound_62	NC1CCCCC1N	0.03	0.0
Compound_63	O=C1c2ccccc2c2n1c1cccc3c1c(n2)ccc3	0.02	0.0
Compound_64	CCCCC(CO)O	0.9	1.0
Compound_65	C=CCOCC(CO)(CO)CC	0.74	1.0
Compound_66	C=CCOCC(COCC=C)(CO)CC	0.79	1.0
Compound_67	C1OCCO1	0.95	1.0
Compound_68	CCCCC(COC(=O)c1ccc(cc1)C(=O)OCC(CCCC)CC)CC	0.84	1.0
Compound_69	CCOC(=O)CC1(C)OCCO1	0.85	1.0
Compound_70	Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)c1cc(cc(c1O)C(C)(C)C)C(C)(C)C	1.0	1.0
Compound_71	O=C1OC(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.98	1.0
Compound_72	O=COCCOC=O	0.82	1.0
Compound_73	OCCCCCCO	0.96	1.0
Compound_74	O=N(=O)OCCON(=O)=O	0.91	1.0
Compound_75	N#Cc1cccc(c1)C#N	0.98	1.0
Compound_76	CC(=O)OCC(OC(=O)C)C	0.59	1.0
Compound_77	O=C(c1ccccc1)OC(COC(=O)c1ccccc1)COC(=O)c1ccccc1	0.82	1.0
Compound_78	CC1(C)CC(NCCCCCCNC2CC(C)(C)NC(C2)(C)C)CC(N1)(C)C	0.06	0.0
Compound_79	OCC(O)C	0.97	1.0
Compound_80	OCCC(OC)(C)C	0.56	1.0
Compound_81	NCCCNCCCN	0.21	0.0
Compound_82	O=N(=O)OC(CON(=O)=O)CON(=O)=O	0.81	1.0
Compound_83	O=C1CCCCCCCCCCC(=O)OCCO1	0.86	1.0
Compound_84	CCCC(CO)O	0.91	1.0
Compound_85	CCCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCCC)CCC)CCC	0.99	1.0
Compound_86	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_87	CCC1(CO)COCOC1	0.83	1.0
Compound_88	CCCCOCCOCCOCc1cc2OCOc2cc1CCC	0.97	1.0
Compound_89	OCCCO	0.89	1.0
Compound_90	OCCN1CN(CCO)CN(C1)CCO	0.09	0.0
Compound_91	OCCC(CCO)C	0.93	1.0
Compound_92	COC(CCOC(=O)C)C	0.71	1.0
Compound_93	O=C(c1cccc(c1)C(=O)NC1CC(C)(C)NC(C1)(C)C)NC1CC(C)(C)NC(C1)(C)C	0.06	0.0
Compound_94	Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C	0.03	0.0
Compound_95	CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC	0.62	1.0
Compound_96	COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC	0.19	0.0
Compound_97	OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.46	0.0
Compound_98	CCCCC(COC(=O)c1cc(ccc1C(=O)OCC(CCCC)CC)C(=O)OCC(CCCC)CC)CC	0.96	1.0
Compound_99	OCC(CBr)(CBr)CO	0.71	1.0