Index	SMILES	Probability	Label
Compound_1	CC[C@H]1O[C@@H](OCC([C@H]([C@@H]([C@H](OS(=O)(=O)O)CNCCC(=O)N2Cc3ccccc3C#Cc3c2cccc3)OS(=O)(=O)O)O)O)[C@@H]([C@@H]([C@@H]1O)OS(=O)(=O)O)OS(=O)(=O)O	0.18	0.0
Compound_2	COc1cc2c(cc1OC)OC[C@@H]1[C@H]2C(=O)c2c(O1)c1C[C@@H](Oc1cc2)C(=C)C	0.39	0.0
Compound_3	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_4	N	0.84	1.0
Compound_5	C/C=C/C[C@H]([C@H]([C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C	0.63	1.0
Compound_6	OC(=O)CSc1nc(cc(n1)Cl)Nc1cccc(c1C)C	0.24	0.0
Compound_7	OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.71	1.0
Compound_8	C/N=N(\O)/C	0.72	1.0
Compound_9	O[C@@H]1[C@H]2OP(=O)(O)OC[C@@H]2O[C@H]1n1c(Br)nc2c1ncnc2N	0.01	0.0
Compound_10	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2	0.1	0.0
Compound_11	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl	1.0	1.0
Compound_12	O[As]=O	0.79	1.0
Compound_13	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.88	1.0
Compound_14	[O-2]	0.83	1.0
Compound_15	ClC1CC2C(C1Cl)[C@@]1(C([C@@]2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.81	1.0
Compound_16	BrC1CCC(Br)C(CCC1Br)Br	0.99	1.0
Compound_17	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	0.57	1.0
Compound_18	S=C=Nc1cccc2c1cccc2	0.83	1.0
Compound_19	OCc1c[nH]c2c1cccc2	0.41	0.0
Compound_20	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	0.97	1.0
Compound_21	O=[Si]=O	0.68	1.0
Compound_22	Nc1ccc(cc1)Cc1ccc(cc1)N	0.98	1.0
Compound_23	N[Pt](Cl)(Cl)N	0.52	1.0
Compound_24	COS(=O)(=O)C	0.71	1.0
Compound_25	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.57	1.0
Compound_26	CNNC	0.55	1.0
Compound_27	CN[C@H](C(=O)O)Cc1c[nH]c2c1cccc2	0.11	0.0
Compound_28	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_29	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.92	1.0
Compound_30	Clc1cc(Cl)c(cc1c1cc(Cl)c(cc1Cl)Cl)Cl	0.99	1.0
Compound_31	Clc1cc(Cl)c(cc1c1ccc(c(c1Cl)Cl)Cl)Cl	0.99	1.0
Compound_32	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	0.99	1.0
Compound_33	Clc1ccc(cc1c1cc(Cl)ccc1Cl)Cl	0.92	1.0
Compound_34	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	0.99	1.0
Compound_35	O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.97	1.0
Compound_36	ClC(Cl)(Cl)Cl	0.88	1.0
Compound_37	CCOS(=O)(=O)C	0.75	1.0
Compound_38	CCNc1nc(NC(C)C)nc(n1)Cl	0.91	1.0
Compound_39	CCN(N=O)CC	0.64	1.0
Compound_40	CCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_41	O=C(OC(C)(C)C)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C	0.43	0.0
Compound_42	Cc1c2OC(C)(C)CCc2c(c(c1C)O)C	0.31	0.0
Compound_43	CC(=S)N	0.76	1.0
Compound_44	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C	0.63	1.0
Compound_45	CC(CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C)C	0.73	1.0
Compound_46	OCC([C@H](C(=O)NCCC(=O)O)O)(C)C	0.03	0.0
Compound_47	CC(=O)Nc1ccc(cc1)O	0.79	1.0
Compound_48	SC[C@@H](C(=O)O)NC(=O)C	0.02	0.0
Compound_49	c1ccc2c(c1)oc1c2cccc1	0.97	1.0