Index	SMILES	Probability	Label
Compound_1	COc1cc(O)c(c(c1)O)C(=O)c1c(C)cc(cc1OC)O	1.0	1.0
Compound_2	CC(=CCc1c(O)ccc(c1O)c1coc2c(c1=O)c(O)cc(c2)O)C	0.98	1.0
Compound_3	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_4	CCCCCC(=O)OCCc1scnc1C	0.8	1.0
Compound_5	Oc1cc(C)c(c(c1)C)Cl	0.97	1.0
Compound_6	O=C(O[C@@H]1C[C@@](O)(C[C@H]([C@H]1O)O)C(=O)O)/C=C/c1ccc(c(c1)O)O	0.94	1.0
Compound_7	CCCCC(COC(=O)c1ccccc1C(=O)O)CC	0.09	0.0
Compound_8	O=Cc1cccc2c1cccc2	0.98	1.0
Compound_9	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.92	1.0
Compound_10	OC[C@H]1O[C@@H](O[C@H](c2ccc(cc2)O)C#N)[C@@H]([C@H]([C@@H]1O)O)O	0.37	0.0
Compound_11	O=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)/C	0.97	1.0
Compound_12	C=CC1=C[C@@H](O)[C@@H]2[C@@H]([C@@H]1C)CC[C@H]1[C@@]2(C)CCCC1(C)C	0.12	0.0
Compound_13	CC12CCCC(C2)(O)C2C(CC1)C(C2)(C)C	0.29	0.0
Compound_14	OC(=O)CCOc1ccccc1	0.69	1.0
Compound_15	O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)/C)/C)C	0.05	0.0
Compound_16	OC(=O)CSCC(=O)O	0.12	0.0
Compound_17	OC(=O)c1ccc2c(c1O)cccc2	0.8	1.0
Compound_18	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CN)[C@H]([C@@H]([C@H]1N)O)O)N	0.0	0.0
Compound_19	CC(=O)CCC=C(CCC(=C)C(C)C)C	0.12	0.0
Compound_20	OC(=O)CNCCNCC(=O)O	0.01	0.0
Compound_21	CSCCCCCC/C=N/O	0.35	0.0
Compound_22	Oc1ccc2c(c1)sc(c2)C(N(C(=O)N)O)C	0.06	0.0
Compound_23	OC(=O)[C@H](CCC(C(C(=O)O)N)C(=O)O)N	0.01	0.0
Compound_24	OC(=O)CCCCCC(=O)C(N)C	0.03	0.0
Compound_25	COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC	0.04	0.0
Compound_26	OC(=O)CCc1nc(c(o1)c1ccccc1)c1ccccc1	0.0	0.0
Compound_27	CC(=CCc1cc(ccc1O)C(=O)Nc1c(=O)oc2c(c1O)ccc(c2C)O)C	0.7	1.0
Compound_28	OC[C@H]([C@H]([C@@](C=O)(CO)O)O)O	0.17	0.0
Compound_29	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2	0.0	0.0
Compound_30	Cn1c(=O)[nH]c2c(c1=O)ncnn2	0.01	0.0
Compound_31	OCC=C(CCC=C(CCC=C(CCC=C(C)C)C)C)C	0.2	0.0
Compound_32	Clc1ccc(cc1)C1(O)CCN(CC1)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1	0.01	0.0
Compound_33	CCOC(=O)Cn1cccc1c1nc(c(s1)c1ccc(cc1)OC)c1ccc(cc1)OC	0.86	1.0
Compound_34	OC[C@H]1O[C@@H](Oc2ccccc2/C=C/C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.39	0.0
Compound_35	COc1cc2CCNC(c2c(c1OC)O)C	0.1	0.0
Compound_36	OC[C@@H]([C@@H]([C@H](C(=O)O)O)O)O	0.03	0.0
Compound_37	NC[C@@]1(O)CC[C@H](NC1=O)C(=O)O	0.0	0.0
Compound_38	OC(=O)C(O)(C)C	0.16	0.0
Compound_39	CO[C@@H]1[C@H](O)O[C@H]([C@H]([C@H]1O)O)C	0.38	0.0
Compound_40	CN(CCN(c1ccccn1)Cc1cscc1)C	0.01	0.0
Compound_41	COc1ccc2c(c1OC)C(=O)OC2C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.16	0.0
Compound_42	c1coc(c1)CNc1ncnc2c1[nH]cn2	0.11	0.0