Index	SMILES	Probability	Label
Compound_1	O=C(Nc1cnns1)Nc1ccccc1	0.86	1.0
Compound_2	O=C1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.59	1.0
Compound_3	Cc1c(C)cccc1O	0.99	1.0
Compound_4	O=C(C(O)(C)C)Nc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.43	0.0
Compound_5	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.04	0.0
Compound_6	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_7	C=CC(CCCC(O)(C)C)C	0.28	0.0
Compound_8	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CCC2=O)C)C1)C	0.02	0.0
Compound_9	OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(N)nc(n2)N	0.01	0.0
Compound_10	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.6	1.0
Compound_11	c1ccc2c(c1)cc1c(c2)ccc2c1cccc2	1.0	1.0
Compound_12	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.03	0.0
Compound_13	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC	0.54	1.0
Compound_14	CCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.96	1.0
Compound_15	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@H]2O)C	0.19	0.0
Compound_16	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.91	1.0
Compound_17	CCCCC(COC(=O)CCCCC(=O)OCc1ccccc1)CC	0.73	1.0
Compound_18	NC(=O)N/N=C/c1ccc(o1)N(=O)=O	0.29	0.0
Compound_19	O=N(=O)c1c(C)cccc1N(=O)=O	0.97	1.0
Compound_20	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1C[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.05	0.0
Compound_21	Cn1cc[nH]c1=S	0.01	0.0
Compound_22	Oc1ccc2c(c1)ccc(c2)SSc1ccc2c(c1)ccc(c2)O	0.98	1.0
Compound_23	CC(C(=O)c1ccccc1)C	0.99	1.0
Compound_24	CN([C@@H]1C(=O)C(=C([C@@]2([C@H]1[C@@H](O)[C@H]1C(=C(O)c3c([C@@]1(C)O)cccc3O)C2=O)O)O)C(=O)N)C	0.81	1.0
Compound_25	NC(=S)N	0.87	1.0
Compound_26	COP(=O)(OC=C(Cl)Cl)OC	0.04	0.0
Compound_27	CCCCCOC(=O)C	0.98	1.0
Compound_28	C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@@H](CC1CC(=O)NC(=O)C1)O	0.04	0.0
Compound_29	O=C1NC(=O)N(C1)/N=C/c1ccc(o1)N(=O)=O	0.01	0.0
Compound_30	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.03	0.0
Compound_31	COc1ccc(cc1)N=Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)[O-]	0.96	1.0
Compound_32	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.49	0.0
Compound_33	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_34	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl	0.97	1.0
Compound_35	Oc1cccc(c1)C[C@@H]1C(=O)OC[C@H]1Cc1cccc(c1)O	0.93	1.0
Compound_36	CCN(=O)=O	0.91	1.0
Compound_37	C#C[C@]1(O)CC[C@@H]2[C@]1(CC)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.01	0.0
Compound_38	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_39	CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.07	0.0
Compound_40	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0