Index	SMILES	Probability	Label
Compound_1	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.02	0.0
Compound_2	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.78	1.0
Compound_3	CC[N+](CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)(CC)C	0.01	0.0
Compound_4	CCC1(CC)C(=O)NC(=O)N(C1=O)C	0.07	0.0
Compound_5	CCC1(NC(=O)N(C1=O)C)c1ccccc1	0.03	0.0
Compound_6	ClCCN(P1(=O)NCCCO1)CCCl	0.9	1.0
Compound_7	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.03	0.0
Compound_8	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C	0.05	0.0
Compound_9	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.02	0.0
Compound_10	CCCCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_11	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.0	0.0
Compound_12	COC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1	0.01	0.0
Compound_13	CCN(C(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.0	0.0
Compound_14	S=c1nc[nH]c2c1[nH]cn2	0.02	0.0
Compound_15	CNCCCN1c2ccccc2CCc2c1cccc2	0.0	0.0
Compound_16	CN(CCC=C1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_17	CN(CCCN1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_18	O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.89	1.0
Compound_19	CSc1ccc2c(c1)N(CCC1CCCCN1C)c1c(S2)cccc1	0.0	0.0
Compound_20	CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C	0.01	0.0
Compound_21	Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1	0.0	0.0
Compound_22	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)N(=O)=O)O	0.24	0.0
Compound_23	CC(=O)Oc1ccccc1C(=O)O	0.01	0.0
Compound_24	OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O	0.9	1.0
Compound_25	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(F)c(=O)[nH]c1=O	0.0	0.0
Compound_26	CCN(CCNC(=O)c1ccc(cc1)N)CC	0.01	0.0
Compound_27	O=C(NCc1ccccc1)CCNNC(=O)c1ccncc1	0.02	0.0
Compound_28	Fc1c[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_29	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)[C@@H]1[C@H]2O1)C	0.0	0.0
Compound_30	O[C@H]1CN[C@@H](C1)C(=O)O	0.02	0.0
Compound_31	NC[C@@H](c1ccc(c(c1)O)O)O	0.03	0.0
Compound_32	CNC[C@@H](c1ccc(c(c1)O)O)O	0.04	0.0
Compound_33	CCCc1cc(=O)[nH]c(=S)[nH]1	0.88	1.0
Compound_34	OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_35	NCCc1ccc(c(c1)O)O	0.07	0.0
Compound_36	C[C@@H](Cc1ccccc1)N	0.0	0.0
Compound_37	NNCCc1ccccc1	0.51	1.0
Compound_38	ClCCN(CCCl)C	0.38	0.0
Compound_39	NC(=O)OCC[N+](C)(C)C	0.0	0.0
Compound_40	CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@]3([C@]1(CC2)C)CCC(=O)O3)C	0.94	1.0
Compound_41	S=P(N1CC1)(N1CC1)N1CC1	0.06	0.0
Compound_42	COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C	0.01	0.0
Compound_43	N[C@H](C(S)(C)C)C(=O)O	0.01	0.0
Compound_44	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_45	N[C@H](C(=O)O)CS	0.03	0.0
Compound_46	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.03	0.0
Compound_47	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_48	O=C1OC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.05	0.0
Compound_49	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_50	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_51	CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.01	0.0
Compound_52	CN1CCC[C@H]1c1cccnc1	0.01	0.0
Compound_53	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.0	0.0
Compound_54	O=C(C(c1cccnc1)(C)C)c1cccnc1	0.03	0.0
Compound_55	OC[C@H]1O[C@H](C[C@@H]1O)n1cc(I)c(=O)[nH]c1=O	0.01	0.0
Compound_56	O=Cc1c(COP(=O)(O)O)cnc(c1O)C	0.01	0.0
Compound_57	C[C@@H]([C@@H](c1cccc(c1)O)O)N	0.13	0.0
Compound_58	NNC(=O)c1ccncc1	0.1	0.0
Compound_59	BrCCC(=O)N1CCN(CC1)C(=O)CCBr	0.01	0.0
Compound_60	CC(NNC(=O)c1ccncc1)C	0.06	0.0
Compound_61	O=N(=O)OC(CON(=O)=O)CON(=O)=O	0.81	1.0
Compound_62	CNC(=NC)NCc1ccccc1	0.09	0.0
Compound_63	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.92	1.0
Compound_64	O=C1NC(=O)C(C(=O)N1C)(C)C1=CCCCC1	0.01	0.0
Compound_65	C[C@@H](C(=O)O)N	0.02	0.0
Compound_66	OC[C@@H](C(=O)O)N	0.03	0.0
Compound_67	CC/C(=C(\c1ccc(cc1)O)/CC)/c1ccc(cc1)O	0.97	1.0
Compound_68	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.0	0.0
Compound_69	OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)C(Cl)Cl	0.02	0.0
Compound_70	OCC(CO)O	0.11	0.0
Compound_71	OC(=O)C[C@@H](C(=O)O)N	0.03	0.0
Compound_72	NC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_73	OC(=O)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_74	NCCCC[C@@H](C(=O)O)N	0.04	0.0
Compound_75	N[C@H](C(=O)O)CSSC[C@@H](C(=O)O)N	0.01	0.0
Compound_76	OC(=O)CN(C(=N)N)C	0.02	0.0
Compound_77	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.3	0.0
Compound_78	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.02	0.0
Compound_79	CCOC(=O)C1(CCN(CC1)C)c1ccccc1	0.01	0.0
Compound_80	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	0.02	0.0
Compound_81	CCC1(CC)C(=O)NC(=O)NC1=O	0.11	0.0
Compound_82	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	0.01	0.0
Compound_83	CCCC(COC(=O)N)(COC(=O)N)C	0.02	0.0
Compound_84	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_85	CCCN(S(=O)(=O)c1ccc(cc1)C(=O)O)CCC	0.01	0.0
Compound_86	Nc1ccc(cc1)S(=O)(=O)N=C(N)N	0.48	0.0
Compound_87	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.02	0.0
Compound_88	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.4	0.0
Compound_89	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_90	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_91	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_92	CCc1nc(N)nc(c1c1ccc(cc1)Cl)N	0.06	0.0
Compound_93	CN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.04	0.0
Compound_94	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_95	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@H]1C)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.18	0.0
Compound_96	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.04	0.0
Compound_97	CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1	0.01	0.0
Compound_98	O=C1C=C(C)C(=O)c2c1cccc2	0.2	0.0
Compound_99	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_100	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0