Index	SMILES	Probability	Label
Compound_1	Cc1cccc2c1ccc1c2cccc1	1.0	1.0
Compound_2	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	1.0	1.0
Compound_3	Cc1cccc2c1n1cnnc1s2	0.93	1.0
Compound_4	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_5	O=N(=O)c1ccc(c2c1[Hg]O2)C	0.92	1.0
Compound_6	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC(=C)[C@]2(OC(=O)C)C(=O)C)C)C)C	0.28	0.0
Compound_7	O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C	0.04	0.0
Compound_8	CC1=C(C)S(=O)(=O)CCS1(=O)=O	0.59	1.0
Compound_9	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C	0.05	0.0
Compound_10	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C	0.55	1.0
Compound_11	Clc1ccc(cc1)c1nc[nH]c1C	0.95	1.0
Compound_12	ONC(=O)/C=C/c1ccc(cc1)CNCCc1c(C)[nH]c2c1cccc2	0.02	0.0
Compound_13	Cc1ccc2c(c1C)cccc2	0.99	1.0
Compound_14	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_15	O=C(N1CCC(CC1)N1CCCCC1)/C=C\1/c2ccccc2N(CCC1(F)F)C(=O)c1ccc(cc1)NC(=O)c1ccoc1C	0.0	0.0
Compound_16	Clc1cccc(c1C)Cl	0.74	1.0
Compound_17	O=N(=O)c1cccc(c1C)Cl	0.27	0.0
Compound_18	Cc1c(cccc1N(=O)=O)N(=O)=O	0.99	1.0
Compound_19	OC(=O)COc1ccc(cc1C)SCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F	0.38	0.0
Compound_20	COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.99	1.0