Index	SMILES	Probability	Label
Compound_1	Clc1ccc(c(c1)N(=O)=O)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1N(=O)=O)Cl	0.63	1.0
Compound_2	COCCOC(=O)C(C(=O)c1ccccc1C(F)(F)F)(c1ccc(cc1)C(C)(C)C)C#N	0.5	0.0
Compound_3	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c2c(c(c1O)O)C(=O)c1c(C2=O)c(C)c(c(c1)O)C(=O)O	0.46	0.0
Compound_4	N#Cc1ccc(cc1)CC(=NNC(=O)Nc1ccc(cc1)OC(F)(F)F)c1cccc(c1)C(F)(F)F	0.12	0.0
Compound_5	CCCCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccccc1)c1ccccc1	0.53	1.0
Compound_6	CCCCCCC(CCCCCCCCCCC(=O)OCC(CO)O)O	0.58	1.0
Compound_7	CC[C@@H](C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.95	1.0
Compound_8	CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(=O)N	0.08	0.0
Compound_9	C[C@@H](CCC[C@]1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCC[C@@H](CCCC(C)C)C	0.03	0.0
Compound_10	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C	0.03	0.0
Compound_11	Brc1ccc(cc1)c1ccc(cc1)C(CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1)O	0.82	1.0
Compound_12	Cc1ccc(cc1)S(=O)(=O)C(C(=O)c1ccc(cc1)Sc1ccc(cc1)C(=O)c1ccccc1)(C)C	0.74	1.0
Compound_13	N#Cc1c(Nc2ccc(cc2)C)nc(c(c1C)N=Nc1ccccc1C(F)(F)F)Nc1ccc(cc1)C	0.06	0.0
Compound_14	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C	0.51	1.0
Compound_15	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(=O)C)Cn1cncc1	0.02	0.0
Compound_16	BrCC(COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OCC(CBr)Br)Br	0.95	1.0
Compound_17	Clc1cc(NC(=O)c2cc3ccccc3c(c2O)N=Nc2cc(ccc2Cl)C(F)(F)F)c(cc1NC(=O)c1cc2ccccc2c(c1O)N=Nc1cc(ccc1Cl)C(F)(F)F)Cl	0.22	0.0
Compound_18	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.11	0.0
Compound_19	Clc1cc(cc(c1Cl)Cl)c1cc(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_20	C=Cc1ccccc1	1.0	1.0
Compound_21	COC(=O)C(=C)C	0.97	1.0
Compound_22	c1ccc(cc1)c1noc(n1)c1cccs1	0.2	0.0
Compound_23	C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C	0.49	0.0
Compound_24	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.49	0.0
Compound_25	O=CC=Cc1ccccc1	0.99	1.0
Compound_26	COC[C@@H](N(c1c(C)csc1C)C(=O)CCl)C	0.86	1.0
Compound_27	CCCCCCCCCCCCCO	0.97	1.0
Compound_28	O=C1C[C@@H]2C([C@@]1(C)CC2)(C)C	0.01	0.0
Compound_29	O=C1CC2C(C1(C)CC2)(C)C	0.04	0.0
Compound_30	Brc1cc(Br)c(cc1c1cc(Br)c(cc1Br)Br)Br	1.0	1.0
Compound_31	Oc1ccccc1	0.96	1.0
Compound_32	OCCN(CCO)CCO	0.75	1.0
Compound_33	Oc1nc(O)nc(c1)C(=O)O	0.11	0.0
Compound_34	[C]	0.98	1.0
Compound_35	CCCCCCCCCCC=C	0.97	1.0
Compound_36	Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_37	ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0