Index	SMILES	Probability	Label
Compound_1	CC(C[C@@H]1[C@H](OC(=O)C1=C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)C	0.18	0.0
Compound_2	OCCCO[C@H]1[C@H](O)C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@@H]2OC(=O)C(=C)[C@H]2CCC)C)C)/C(=C)[C@H]1O	0.33	0.0
Compound_3	O=C(c1cccs1)N[C@@H]1CC[C@@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.02	0.0
Compound_4	CCCC[C@@H](C1CCC2[C@]1(C)CCC/C/2=C\C=C1C[C@@H](O)C([C@@H](C1)O)C)C	0.12	0.0
Compound_5	CCC(c1ccc(n1CC)C(=O)NCCN(C)C)(c1ccc(c(c1)C)OCCC(CC)(CC)O)CC	0.01	0.0
Compound_6	OC[C@@H](COc1ccc(cc1C)C(c1ccc(c(c1)C)OCC(CC)(CC)O)(CC)CC)O	0.46	0.0
Compound_7	CCCC[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C1C[C@@H](O)C(=C)[C@@H](C1)O)C)CC(CC)(CC)O	0.15	0.0
Compound_8	CCC(c1ccc(n1CC)C(=O)NCC(=O)O)(c1ccc(c(c1)C)C#CC(CC)(CC)O)CC	0.02	0.0
Compound_9	O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CC#C[C@@H](C23CC4CC(C3)CC(C2)C4)O)C)C)/C1	0.11	0.0
Compound_10	CCOC(=O)/C=C/C1(CC1)[C@@H](/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C)O	0.21	0.0
Compound_11	OCCCO[C@H]1[C@H](O)C/C(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@H]2OC(=O)C(=C)[C@@H]2CCC)C)C)/C(=C)[C@H]1O	0.33	0.0
Compound_12	CCC(c1cn(c(c1)C(=O)NCCN1CCN(CC1)C)CC)(c1ccc(c(c1)C)OCC(O)C)CC	0.02	0.0
Compound_13	C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C1C[C@@H](O)C(=C)[C@@H](C1)O)CCCC(=O)c1ccc(cc1)O	0.57	1.0
Compound_14	O=C(Nc1ccco1)N[C@@H]1CC[C@@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.03	0.0
Compound_15	O=C(c1sccc1Br)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.06	0.0
Compound_16	C=C1[C@H](O)CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3C#CC#C[C@@H](C23CC4CC(C3)CC(C2)C4)O)C)C[C@H]1O	0.1	0.0
Compound_17	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)CCC1=C)C)C	0.01	0.0
Compound_18	CCCC[C@H]1[C@@H](OC(=O)C1=C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)[C@@H]([C@@H](C1=C)O)CCCO)C	0.36	0.0
Compound_19	OC[C@@H](NC(=O)c1cc(cn1CC)C(c1ccc(c(c1)C)C#CC(CC)(CC)O)(CC)CC)C	0.07	0.0
Compound_20	O=C(Nc1ccco1)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.03	0.0
Compound_21	CCCC[C@@H]1[C@H](OC(=O)C1=C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)[C@@H]([C@@H](C1=C)O)CCCO)C	0.36	0.0
Compound_22	C=CC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C1C[C@@H](O)C(=C)[C@@H](C1)O)C	0.21	0.0
Compound_23	OC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@H](CCCCCCC(O)(C)C)CC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C	0.03	0.0
Compound_24	O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C[C@H]2OC(=O)C(=C)[C@@H]2C)C)C)/C1	0.29	0.0
Compound_25	OC[C@@H](COc1ccc(cc1C)C(c1ccc(c(c1)C)OC[C@H](C(C)(C)C)O)(CC)CC)O	0.56	1.0
Compound_26	O=C(OC1CC1)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.03	0.0
Compound_27	CCOC(=O)N[C@@H]1CC[C@H](CC1)CCN1CCN(CC1)c1nsc2c1cccc2	0.03	0.0
Compound_28	CC[C@H]1[C@@H](OC(=O)C1=C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)[C@@H]([C@@H](C1=C)O)C)C	0.33	0.0
Compound_29	CCCCS(=O)(=O)NCCCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C1C[C@@H](O)C[C@@H](C1)O)C	0.17	0.0
Compound_30	CCC[C@H]1[C@@H](OC(=O)C1=C)C[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC/C/2=C\C=C/1\C[C@@H](O)C[C@@H](C1=C)O)C	0.33	0.0
Compound_31	OCC[C@H](Oc1ccc(cc1C)C(c1ccc(c(c1)C)OC[C@@H](C(C)(C)C)O)(CC)CC)CO	0.33	0.0