Index	SMILES	Probability	Label
Compound_1	CCCCC(CCCCCC(CCCC(=O)O)C)CC	0.71	1.0
Compound_2	COc1cc(C)c(cc1CC(N)C)OC	0.07	0.0
Compound_3	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C	0.75	1.0
Compound_4	OCC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C	0.4	0.0
Compound_5	Fc1ccc(cn1)C(F)(F)F	0.8	1.0
Compound_6	CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2c(C1=O)cccc2	0.03	0.0
Compound_7	O=C1CCCCCCCCCCC(=O)OCCC1	0.94	1.0
Compound_8	ClC(=O)OC1CCC(CC1)C(C)(C)C	0.81	1.0
Compound_9	O[I](=O)(O)(O)(O)O	0.84	1.0
Compound_10	CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC	0.02	0.0
Compound_11	OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1	0.03	0.0
Compound_12	Cc1ccc(c(c1)C)c1nc(Cl)nc(n1)c1ccc(cc1C)C	0.94	1.0
Compound_13	CC(C(C(c1ccc(cc1)OCCOCC1OC1)C(C)C)C)C	0.93	1.0
Compound_14	CCOP(=S)(OC(=CCl)c1cc(Cl)ccc1Cl)OCC	0.91	1.0
Compound_15	CC[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](CC=C1C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C	0.55	1.0
Compound_16	CC(COP(=S)(OCC(C)C)S)C	0.8	1.0
Compound_17	O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1	0.12	0.0
Compound_18	Oc1cccc2c1c1ccccc1[nH]2	0.97	1.0
Compound_19	Clc1ccc(cc1Cl)C(F)(F)F	0.68	1.0
Compound_20	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	0.0	0.0
Compound_21	ClC(=O)OCc1ccccc1	0.95	1.0
Compound_22	NNC(=O)CCCCC(=O)NN	0.39	0.0
Compound_23	CCC(=C)C	0.87	1.0
Compound_24	Brc1cc2c3c4c1c(O)c(O)cc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br	0.99	1.0
Compound_25	Oc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)O	0.98	1.0
Compound_26	C(Oc1ccccc1)COc1ccccc1	0.99	1.0
Compound_27	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.01	0.0
Compound_28	O=C(C(F)(F)F)c1cc(Cl)cc(c1)Cl	0.9	1.0
Compound_29	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_30	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N	0.01	0.0
Compound_31	CC(N(Cc1c(C(C)C)c(=O)n(n1C)c1ccccc1)C)Cc1ccccc1	0.04	0.0
Compound_32	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.98	1.0
Compound_33	COc1c(Br)cc(cc1Br)Br	0.99	1.0
Compound_34	CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO	0.64	1.0
Compound_35	NCC(F)F	0.72	1.0
Compound_36	C1CCCCC1	0.96	1.0
Compound_37	O=C1CCC(CC1)NC(=O)C	0.05	0.0
Compound_38	CCc1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC	0.93	1.0
Compound_39	OCc1ccco1	0.85	1.0
Compound_40	CCCCOC(=O)C(=C)C#N	0.96	1.0
Compound_41	COc1ccc(c(c1)O)C(=O)c1ccc(cc1)Cl	0.98	1.0
Compound_42	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO	0.4	0.0
Compound_43	CCCCOC(=O)C1C(C(=O)OCCCC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.62	1.0
Compound_44	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.0	0.0
Compound_45	CC=CCC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C	0.67	1.0
Compound_46	Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)n1c2nc2c3c1cccc3ccc2	0.05	0.0
Compound_47	c1ccc(cc1)CN1CC2C(C1)CCCN2	0.02	0.0
Compound_48	CC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C	0.94	1.0
Compound_49	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C	0.76	1.0
Compound_50	OC[C@@H]1C[NH+](C)CC[C@H]1c1ccc(cc1)F	0.03	0.0
Compound_51	C1CCn2c(CC1)nnn2	0.04	0.0
Compound_52	COC(=O)CCCCCCCCCCCCCCC(C)C	0.83	1.0
Compound_53	CC(=O)C=Cc1ccccc1	0.97	1.0
Compound_54	COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.02	0.0
Compound_55	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C	0.94	1.0
Compound_56	OS(=O)(=O)CCCN1CCOCC1	0.06	0.0
Compound_57	CCCCCCCCC=CCCCCCCCCN	0.89	1.0
Compound_58	N#CCCC(C#N)(CBr)Br	0.86	1.0
Compound_59	ClP(=O)(Cl)Cl	0.98	1.0
Compound_60	CCCCCC(c1ccccc1O)CC	0.04	0.0
Compound_61	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_62	CC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.17	0.0
Compound_63	CC(=O)C(C=CC1CC=C(C1(C)C)C)C	0.67	1.0
Compound_64	OCC#C	0.9	1.0
Compound_65	CC(=O)OC1(C)CCC(C1C)C(=C)C	0.52	1.0
Compound_66	Clc1ccc(c(c1Cl)O)Cl	0.88	1.0
Compound_67	CC(C(c1cccc(c1)Cl)O)NC(C)(C)C	0.41	0.0
Compound_68	CCOC(=O)C(c1ccccc1)C1CCCCN1	0.03	0.0
Compound_69	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2	0.01	0.0
Compound_70	Brc1ccccc1	1.0	1.0
Compound_71	CCCCCCCCCCC=O	0.96	1.0
Compound_72	O=C1CC2C(C1(C)CC2)(C)C	0.04	0.0
Compound_73	N#Cc1ccc(cc1C(F)(F)F)N	0.58	1.0
Compound_74	Brc1ccc(cc1)c1ccccc1	0.99	1.0
Compound_75	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_76	CCOC(=O)C(=CN)C#N	0.79	1.0
Compound_77	ON=Cc1ccc(c(c1)OC)O	0.22	0.0
Compound_78	Cc1ccc(cc1C)S(=O)(=O)O	0.55	1.0
Compound_79	COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C	0.1	0.0
Compound_80	COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.98	1.0
Compound_81	OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.09	0.0
Compound_82	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_83	BrCc1ccc(cc1)c1ccccc1C#N	0.93	1.0
Compound_84	O=S1(=O)OCOS(=O)(=O)C1	0.63	1.0
Compound_85	OCCNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_86	NC(=O)NCCNc1ccc(cc1)N(=O)=O	0.29	0.0
Compound_87	CC1CN1	0.1	0.0
Compound_88	Oc1ccc2c(c1)ccc(c2)B(O)O	0.96	1.0
Compound_89	CC(c1c(Br)cc(cc1Br)O)(c1c(Br)cc(cc1Br)O)C	1.0	1.0
Compound_90	CC(CC(CC(=O)O)CC(=O)N)C	0.03	0.0
Compound_91	C1CCC(CC1)N(C1CCCCC1)Sc1nc2c(s1)cccc2	0.75	1.0
Compound_92	CC(=C)C#N	0.98	1.0
Compound_93	O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.03	0.0
Compound_94	COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C	0.06	0.0
Compound_95	C[N+](CCCCCC[N+](C)(C)C)(C)C	0.4	0.0
Compound_96	CNCCc1ccc(c(c1)OC)OC	0.02	0.0
Compound_97	CCOC(=O)C=C(NC(c1ccccc1)C(=O)O)C	0.16	0.0
Compound_98	OCCc1cccs1	0.39	0.0
Compound_99	CCn1c2cc3oc4c(nc3cc2c2c1cccc2)c(Cl)c1c(c4Cl)nc2c(o1)cc1c(c2)c2ccccc2n1CC	0.26	0.0
Compound_100	OC(=O)c1cnc(c(c1)Cl)Cl	0.8	1.0
Compound_101	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_102	OCC1(CO)CC1	0.43	0.0
Compound_103	CN(CC(N1c2ccccc2Sc2c1cccc2)C)C	0.01	0.0
Compound_104	CCOC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)COC(=O)CC	0.34	0.0
Compound_105	Nc1[nH]c(N)nc(=O)n1	0.03	0.0
Compound_106	CN(C(=S)S)C	0.59	1.0
Compound_107	N#Cc1ccc(cc1Cl)c1ccnn1C1CCCCO1	0.24	0.0
Compound_108	OCC1N=C(N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.0	0.0
Compound_109	N#CN=C(N)N	0.12	0.0
Compound_110	OC(=O)[C@H]1OC(NC(=O)N2c3ccccc3C=Cc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_111	OC1CCCC2C1C(C)(C)C(C2(C)C)C	0.16	0.0
Compound_112	OCCOCCN(CC)CC	0.82	1.0
Compound_113	CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC	0.34	0.0
Compound_114	COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C	0.2	0.0
Compound_115	OC(=O)CCCCCC(=O)O	0.76	1.0
Compound_116	CCOC(=O)c1cn(nc1C(F)F)C	0.85	1.0
Compound_117	OCC(CCCC1CCCCC1)C	0.95	1.0
Compound_118	CON=C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C)c1csc(n1)N	0.0	0.0
Compound_119	OP(=O)(CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O	0.35	0.0
Compound_120	COc1ccc(c(c1)Cl)OC	0.98	1.0
Compound_121	O=C(Nc1cc(F)cc(c1)F)NN=C(c1ncccc1C(=O)O)C	0.02	0.0
Compound_122	CCN(C(C(C)C)C)C(=O)SCc1ccccc1	0.81	1.0
Compound_123	ClCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)OCC	0.39	0.0
Compound_124	OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.01	0.0
Compound_125	CCCCCC(=O)O	0.69	1.0
Compound_126	N#CC(C(F)(F)F)(C(F)(F)F)F	0.87	1.0
Compound_127	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_128	CCOC(=O)C(=Cc1ccc(cc1)OCC#C)C(=O)OCC	0.57	1.0
Compound_129	N#Cc1nc(c([nH]1)Cl)c1ccc(cc1)C	0.74	1.0
Compound_130	Nn1c(NN)n[nH]c1=S	0.55	1.0
Compound_131	CCOC(C=Cc1ccccc1)OCC	0.97	1.0
Compound_132	CC(=O)OCC1OC(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.95	1.0
Compound_133	CC(CCCCCc1ccccc1O)C	0.86	1.0
Compound_134	SCCS(=O)(=O)O	0.06	0.0
Compound_135	O=C1NC(=O)NC1=Cc1ccccc1	0.05	0.0
Compound_136	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCCl	0.82	1.0
Compound_137	COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F	0.09	0.0
Compound_138	Oc1c(Br)cc(c(c1Br)Br)Br	0.99	1.0
Compound_139	CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_140	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.02	0.0
Compound_141	Oc1cccc2c1OC(C2)(C)C	0.97	1.0
Compound_142	CCCCCC(=O)OC(=O)CCCCC	0.67	1.0
Compound_143	CCSCCOP(=S)(OCC)OCC	0.78	1.0
Compound_144	Clc1c(Cl)ccc(c1Cl)Cl	0.84	1.0
Compound_145	COc1ccc(c(c1)N(=O)=O)OC	0.93	1.0
Compound_146	CNC(=O)Oc1cc(C)cc(c1)C(C)C	0.98	1.0
Compound_147	CCCNC(Cc1ccc2c(c1)OCO2)C	0.39	0.0
Compound_148	COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O	0.95	1.0
Compound_149	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2	1.0	1.0
Compound_150	Clc1ccc(cc1)C(=O)Cl	0.93	1.0
Compound_151	O=C1OC(=O)C2(C1=CCCC2)C	0.8	1.0
Compound_152	CC(=O)OC1CC(OC1COC(=O)C)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_153	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C	0.32	0.0
Compound_154	CC(Oc1cccc(c1)NC(=O)c1ccccc1C)C	0.99	1.0
Compound_155	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31	0.0	0.0
Compound_156	N#CCc1ccc(cc1F)Cl	0.95	1.0
Compound_157	OP(=O)(OCC(COP(=O)(O)O)(CSCCC(C(F)(F)F)(F)F)CSCCC(C(F)(F)F)(F)F)O	0.63	1.0
Compound_158	O=C1C=C2C(=CC3C(C2([C@@H]2[C@H]1C2)C)CCC1(C3CC[C@]1(O)C(=O)C)C)Cl	0.89	1.0
Compound_159	CC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.97	1.0
Compound_160	Nc1nc(=S)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_161	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC	0.99	1.0
Compound_162	O=c1[nH]c(=O)[nH]c(c1)C(=O)O	0.02	0.0
Compound_163	Cc1ccc(c(c1)O)C(C)(C)C	1.0	1.0
Compound_164	OCc1nc(ccc1O)C(CNC(C)(C)C)O	0.0	0.0
Compound_165	CNCC(c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O	0.0	0.0
Compound_166	COC1OC(C2C1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C	0.92	1.0
Compound_167	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CCCCCCCCCCC	0.88	1.0
Compound_168	CCNCCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(F)cc2	0.02	0.0
Compound_169	CC(NC(=O)c1ccccc1O)C	0.53	1.0
Compound_170	CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.98	1.0
Compound_171	N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1	0.0	0.0
Compound_172	CCCCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.93	1.0
Compound_173	Cn1sccc1=O	0.22	0.0
Compound_174	Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.01	0.0
Compound_175	CC(Nc1ccc(cc1)NC(CCC(C)C)C)CCC(C)C	0.1	0.0
Compound_176	CCOC(=O)c1sc(=C2C=CC(=O)C(=C2)C=O)[nH]c1C	0.72	1.0
Compound_177	CSC(=O)SC	0.98	1.0
Compound_178	BrC1CCC=CC=CCC(C(CC1)Br)Br	0.99	1.0
Compound_179	O=C1OC(=O)c2c1cc(cc2)S(=O)(=O)c1ccc2c(c1)C(=O)OC2=O	0.82	1.0
Compound_180	OC(=O)CN(C(C(=O)O)C)CC(=O)O	0.01	0.0
Compound_181	FC(=O)c1cccc(c1)C(F)(F)F	0.92	1.0
Compound_182	CCC(=O)C	0.99	1.0
Compound_183	O=C(Nc1ccccc1)CC(=O)C	0.37	0.0
Compound_184	COP(=O)(OC)OC	0.93	1.0
Compound_185	CCCCCCOC(=O)CCC(=O)CN	0.7	1.0
Compound_186	OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.0	0.0
Compound_187	Clc1ccc(cc1)c1ccccc1N(=O)=O	0.9	1.0
Compound_188	OCCS(=O)(=O)c1cccc(c1)N	0.32	0.0
Compound_189	CC(=C)C(=O)N	0.83	1.0
Compound_190	CC[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.89	1.0
Compound_191	CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1	0.08	0.0
Compound_192	CCCCCCOC(=O)C	0.96	1.0
Compound_193	CC(CC(C)(C)C)CC(C)(C)C	0.93	1.0
Compound_194	CCC(C(=O)NC(=O)N)(CC)Br	0.18	0.0
Compound_195	N#Cc1c(C)c(N=Nc2ccc(cc2)N=Nc2ccccc2)c(n(c1=O)CCCOC(C)C)O	0.03	0.0
Compound_196	Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C	0.81	1.0
Compound_197	N#Cc1cc(NC(=O)C(=O)O)c(c(c1)NC(=O)C(=O)O)Cl	0.06	0.0
Compound_198	CC=C(C(=O)C)C	0.92	1.0
Compound_199	CCCCCC=CCC=CCCCCCCCC(=O)OCC	0.87	1.0
Compound_200	O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N	0.01	0.0
Compound_201	OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_202	OC(=O)C(c1cccc(c1)Oc1ccccc1)C	0.02	0.0
Compound_203	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O	0.01	0.0
Compound_204	CCOC(=O)C(Br)(C)C	0.95	1.0
Compound_205	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)c1cccnc1)C	0.02	0.0
Compound_206	CC(CCCC(CCCC(C)C)C)CCCCC(CC=CC(CCCC(C)C)C)C	0.95	1.0
Compound_207	OCC=Cc1ccccc1	0.82	1.0
Compound_208	Cc1nc(Cl)c(c(n1)Cl)N	0.91	1.0
Compound_209	Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O	0.97	1.0
Compound_210	O=C(c1ccccc1)NC1CCN(CC1)CCc1c[nH]c2c1cccc2	0.0	0.0
Compound_211	Brc1ccc2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl	1.0	1.0
Compound_212	OC1CC2CCC3C(C2(CC1N1CCOCC1)C)CCC1(C3CC(C1O)N1CCCC1)C	0.01	0.0
Compound_213	O[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNCc1ccccc1	0.08	0.0
Compound_214	OC(c1ccc(c(c1)O)O)CNCCCCCCNCC(c1ccc(c(c1)O)O)O	0.01	0.0
Compound_215	O=C1C=CC2(C(=C1)[C@@H](F)CC1[C@]2(Cl)C(O)CC2(C1C[C@H](C2C(=O)COC(=O)C(C)(C)C)C)C)C	0.24	0.0
Compound_216	OC(c1ccccc1)C(=O)C	0.52	1.0
Compound_217	CCC(C1(CC)C(=O)NC(=S)NC1=O)C	0.03	0.0
Compound_218	Cc1ccc(cc1)Cl	0.92	1.0
Compound_219	NCCN	0.11	0.0
Compound_220	CC1=CCCC(C1C=C(C(=O)C)C)(C)C	0.59	1.0
Compound_221	O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.06	0.0
Compound_222	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O	0.03	0.0
Compound_223	CC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.97	1.0
Compound_224	O=C1OCC[C@@H]1N	0.02	0.0
Compound_225	OC(=O)c1ccc(cc1)C(=O)O	0.69	1.0
Compound_226	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_227	Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O	0.98	1.0
Compound_228	OCC(CO)C	0.9	1.0
Compound_229	CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C	0.65	1.0
Compound_230	CCCCCCCCC=C[C@H]1CCC(=O)O1	0.92	1.0
Compound_231	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1nc(c(n1CC=C)C#N)C#N)CCC	0.1	0.0
Compound_232	CCOCOCC	0.99	1.0
Compound_233	OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1	0.0	0.0
Compound_234	CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C	0.34	0.0
Compound_235	OC(=O)c1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.97	1.0
Compound_236	CC(OC(C)C)C	0.93	1.0
Compound_237	O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C	0.19	0.0
Compound_238	CC(=O)c1cc(cc2c1CC(C2(C)C)O)C(C)(C)C	0.92	1.0
Compound_239	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.64	1.0
Compound_240	CC(COc1ccccc1)O	0.97	1.0
Compound_241	CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C	0.14	0.0
Compound_242	CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO	0.97	1.0
Compound_243	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1	0.01	0.0
Compound_244	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CO)Cl	0.21	0.0
Compound_245	BrCC1(CBr)CC1	0.91	1.0
Compound_246	CCN(C(=O)SCc1ccccc1Cl)CC	0.76	1.0
Compound_247	ClCC(CCl)O	0.79	1.0
Compound_248	O=CC1CC2CC(C1C)C2(C)C	0.97	1.0
Compound_249	O=C1C=C(C(O1)O)C	0.8	1.0
Compound_250	ClP(=O)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_251	NCCNCCN	0.03	0.0
Compound_252	O=C(c1ccccc1I)Nc1ccccc1	0.97	1.0
Compound_253	O=NN(C1CCCCC1)C1CCCCC1	0.74	1.0
Compound_254	C=CC(C(c1ccc(cc1)Cl)O)C	0.96	1.0
Compound_255	CCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C	0.59	1.0
Compound_256	O=C1C=Cc2c(C1=NNc1cc(C)c(cc1S(=O)(=O)O)Cl)cccc2	0.9	1.0
Compound_257	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C	0.84	1.0
Compound_258	NNc1ccc(cc1)Cl	0.98	1.0
Compound_259	OC(=O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl	0.39	0.0
Compound_260	CCN(C)C	0.27	0.0
Compound_261	ClCCC(=O)Cl	0.95	1.0
Compound_262	O=C1C=C(C(=O)O1)C	0.76	1.0
Compound_263	CC(=O)c1ccc(cc1)O	0.99	1.0
Compound_264	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.2	0.0
Compound_265	OC(=O)c1ccnc(c1)C(=O)O	0.03	0.0
Compound_266	OCC(C(Br)(Br)Br)(C)C	0.92	1.0
Compound_267	COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.01	0.0
Compound_268	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.01	0.0
Compound_269	Oc1ccc(c(c1)C(F)(F)F)N	0.82	1.0
Compound_270	CC(=CC#N)O	0.88	1.0
Compound_271	CCCCCCCCCc1ccccc1O	0.11	0.0
Compound_272	FC(C(C(F)(F)F)(F)F)(C(F)(F)F)F	0.12	0.0
Compound_273	OC(=O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CSCCC(=O)O)C(O)C5O)CSCCC(=O)O)C(O)C4O)CSCCC(=O)O)C(C3O)O)CSCCC(=O)O	0.1	0.0
Compound_274	CCCCCCCCP(=O)(CCCCCC)CCCCCC	0.98	1.0
Compound_275	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC	0.22	0.0
Compound_276	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)OC(C)C)O	0.76	1.0
Compound_277	FC(C(=NOCC1OCCO1)c1ccc(cc1)Cl)(F)F	0.23	0.0
Compound_278	CCCCCCCCN=c1ccn(cc1)CCCCCCCCCCn1ccc(=NCCCCCCCC)cc1	0.13	0.0
Compound_279	OCC(COc1c(C)cc(cc1Br)Br)O	0.53	1.0
Compound_280	Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_281	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.01	0.0
Compound_282	NCC(=O)CCC(=O)OC	0.06	0.0
Compound_283	BrCC(Cn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C)Br	0.01	0.0
Compound_284	COCCCOc1cc(ccc1OC)CC(C(C)C)CC(C1OC(=O)C(C1)C(C)C)N=N#N	0.05	0.0
Compound_285	Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl	0.99	1.0
Compound_286	CC(C1N(CC(=O)O)C(=O)C1C(O)C)C(=O)Sc1ccc(cc1)Cl	0.1	0.0
Compound_287	Sc1ccccc1	0.98	1.0
Compound_288	O=C1N(Cc2ccccc2)C(=O)C2C1C2(C)C	0.25	0.0
Compound_289	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)ccc(c1)O	0.98	1.0
Compound_290	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)C)Oc1ccc(cc1)C(C)C)C	0.99	1.0
Compound_291	CC(OP(=O)(OC(C)C)SCc1ccccc1)C	0.98	1.0
Compound_292	Cc1ccc(cn1)C(=O)Cc1ccc(cc1)S(=O)(=O)C	0.65	1.0
Compound_293	NCc1cc(N)ccc1O	0.35	0.0
Compound_294	O=C1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.9	1.0
Compound_295	S=c1[nH]c(=S)[nH]c(=S)[nH]1	0.69	1.0
Compound_296	OCc1nc(Cl)c(c(c1Cl)Cl)Cl	0.78	1.0
Compound_297	N#CC(c1cccc(c1)C(=O)O)C	0.94	1.0
Compound_298	OCc1ccccc1N	0.26	0.0
Compound_299	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)c1ccccc1	0.01	0.0
Compound_300	CC=CC=CC1OC(O)(C(C(=O)NCC=CC=C(C(C(C2OC(C(C2O)O)C=CC=CC=C(C(=O)c2c(=O)ccn(c2O)C)C)C)OC)C)CC)C(C(C1(C)C)OC1OC(C)C(C(C1O)OC)OC1OC(C)C(C(C1OC)O)OC)O	0.04	0.0
Compound_301	NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)Cc1ccccc1)C(C)C	0.0	0.0
Compound_302	CCCCCCC1CCC(=O)O1	0.88	1.0
Compound_303	NCCC(c1ccccc1Cl)(c1ccccc1)O	0.04	0.0
Compound_304	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC	0.49	0.0
Compound_305	OCCC(OC)(C)C	0.56	1.0
Compound_306	OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1	0.06	0.0
Compound_307	O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C	0.58	1.0
Compound_308	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	0.01	0.0
Compound_309	CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1	0.02	0.0
Compound_310	Clc1cc(Cl)cc(c1)c1ccccc1	0.96	1.0
Compound_311	O=N(=O)c1ccc(cc1)n1cc(nc1C)N(=O)=O	0.48	0.0
Compound_312	COC(=O)C(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F	0.76	1.0
Compound_313	CCCCCCCCC=CCCCCCCCC(=O)OCC(CCCC)CC	0.93	1.0
Compound_314	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)O	0.04	0.0
Compound_315	CCOc1ccc(c2c1nccc2)S(=O)(=O)O	0.81	1.0
Compound_316	N#CC(c1cccc(c1)C(=O)Cl)C	0.86	1.0
Compound_317	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC	0.01	0.0
Compound_318	C[N+](C)(C)C	0.63	1.0
Compound_319	CC(C(c1ccccc1)(C#N)CC(N(C)C)C)C	0.16	0.0
Compound_320	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=NO)N)C1CCCCC1	0.03	0.0
Compound_321	CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)N1CCCC1CO	0.02	0.0
Compound_322	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_323	Cc1ccc(c(c1)N(=O)=O)N	0.96	1.0
Compound_324	Nc1nc(=O)c2c([nH]1)nc[nH]2	0.05	0.0
Compound_325	Cc1cc(nc(n1)Cl)N(C)C	0.59	1.0
Compound_326	OC1CCCCCCCCCC2=C1OCCC2	0.86	1.0
Compound_327	Nc1cccc2c1ccc(c2)S(=O)(=O)O	0.93	1.0
Compound_328	CCCC=CCCCCCCCOC(=O)C	0.94	1.0
Compound_329	CCCCOC(=O)CC#N	0.95	1.0
Compound_330	N#CCC(CC(C#N)(C)C)C	0.9	1.0
Compound_331	SCC(=O)OCCCCCC(C)C	0.97	1.0
Compound_332	Brc1cnc(c(c1)OC(c1c(Cl)ccc(c1Cl)F)C)N	0.83	1.0
Compound_333	O=C=NCCC(CC(CN=C=O)(C)C)C	0.33	0.0
Compound_334	CCC(CC)C	0.94	1.0
Compound_335	OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O	0.06	0.0
Compound_336	ClCCOc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_337	NCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2ccc(cc2)OCC)C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@H](O)C)[C@H](CC)C	0.01	0.0
Compound_338	O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_339	COc1cc(ccc1OC)C(C(C)C)(CCCNCCc1ccc(c(c1)OC)O)C#N	0.03	0.0
Compound_340	COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_341	CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1	0.0	0.0
Compound_342	C=CN1CCCCCC1=O	0.07	0.0
Compound_343	ClCCCN(C)C	0.45	0.0
Compound_344	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_345	OC(=O)CC#N	0.23	0.0
Compound_346	CC[NH2+]C[C@@H](c1cccc(c1)O)O	0.03	0.0
Compound_347	CCCCCCCCCCCCCCCCOC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.77	1.0
Compound_348	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C	0.58	1.0
Compound_349	Cc1ccccc1CN1CCN(CC1)CCOC(c1ccccc1Cl)c1ccccc1	0.05	0.0
Compound_350	OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C	0.05	0.0
Compound_351	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1	0.14	0.0
Compound_352	O=C(C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.26	0.0
Compound_353	O=C1CC(=O)N(c2c(N1)ccc(c2)Cl)c1ccccc1	0.05	0.0
Compound_354	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.98	1.0
Compound_355	CC(CCCCCCCCCCOC(=O)CC(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)C	0.71	1.0
Compound_356	OCCN1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_357	CN(c1nc(=O)c(c([nH]1)C)C)C	0.04	0.0
Compound_358	N#Cc1ccc(cc1)C=Cc1ccc(cc1)C=Cc1cccc(c1)C#N	0.96	1.0
Compound_359	CCCCOP(=O)(CCC(OC(=O)C)C#N)C	0.8	1.0
Compound_360	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	1.0	1.0
Compound_361	O=C(C(Oc1ccc(c(c1Cl)C)Cl)C)Nc1ccccc1	0.97	1.0
Compound_362	ClC(=C(C(C(=O)O)(Cl)Cl)Cl)Cl	0.89	1.0
Compound_363	Cc1cccc(c1)NC(=O)C1=Cc2ccccc2C(=NNc2ccc3c(c2)C(=O)c2c3ccc(c2)NN=C2C(=O)C(=Cc3c2cccc3)C(=O)Nc2ccccc2Cl)C1=O	0.09	0.0
Compound_364	CCCCCC(COC(=O)OCC(CCCCC)CCC)CCC	0.97	1.0
Compound_365	COCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.08	0.0
Compound_366	Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)C	0.99	1.0
Compound_367	O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O	0.06	0.0
Compound_368	Clc1cc(C)c2c(c1)SC(=C1S(=O)c3c(C1=O)c(C)cc(c3)Cl)C2=O	0.94	1.0
Compound_369	Cn1cnc2c1c(N)ncn2	0.17	0.0
Compound_370	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C	0.01	0.0
Compound_371	Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1	0.06	0.0
Compound_372	OCCCOC(C(C(OCCCO)COCCCO)OCCCO)C(OCCCO)COCCCO	0.94	1.0
Compound_373	OC(=O)CC1CCc2c1n(Cc1ccc(cc1)Cl)c1c2cc(cc1S(=O)(=O)C)F	0.05	0.0
Compound_374	Ic1cc(O)c(c(c1)I)S(=O)(=O)O	0.84	1.0
Compound_375	O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O	0.06	0.0
Compound_376	Nc1cccc(c1)C(F)(F)F	0.92	1.0
Compound_377	Fc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_378	CCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_379	OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F	0.75	1.0
Compound_380	Cc1cc(C)cc(c1)C(C)(C)C	0.99	1.0
Compound_381	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.03	0.0
Compound_382	Cc1cccc(c1OP(=O)(Oc1c(C)cccc1C)Oc1cccc(c1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)C	0.99	1.0
Compound_383	OCC(CO)O	0.11	0.0
Compound_384	ClC(=O)c1cccc(c1)C(=O)Cl	0.99	1.0
Compound_385	CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.77	1.0
Compound_386	CN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.05	0.0
Compound_387	CCCCCCCCCNC(=O)CCCCC(=O)OO	0.16	0.0
Compound_388	CCCCCC1C(CCC1=O)CC(=O)OC	0.88	1.0
Compound_389	Clc1ccc(c(c1)C)N	0.99	1.0
Compound_390	CNCC(=O)O	0.02	0.0
Compound_391	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.26	0.0
Compound_392	Oc1ccc(cc1)C(=O)c1ccc(cc1O)O	1.0	1.0
Compound_393	CCC(c1ccc(cc1)O)(C)C	0.99	1.0
Compound_394	CC(=Cc1cncn1Cc1ccccc1)CCC=C(C)C	0.14	0.0
Compound_395	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.0	0.0
Compound_396	CCCCCC(=O)OCC	0.95	1.0
Compound_397	CN(CC=C(c1cccnc1)c1ccc(cc1)Br)C	0.16	0.0
Compound_398	CCC(c1ccccc1)(C#N)CC	0.97	1.0
Compound_399	CC(=O)Nc1cc(C(=O)O)c(c(c1I)NC(=O)C)I	0.01	0.0
Compound_400	Cc1ccc2c(c1)C(C)(C)CC2(C)C	1.0	1.0
Compound_401	CCOC(=O)CC(=O)COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	0.26	0.0
Compound_402	FC(COc1cccnc1Cl)(F)F	0.9	1.0
Compound_403	CC(CC(N)(C)C)(C)C	0.38	0.0
Compound_404	ClC1C(Cl)C(C(C1(Cl)Cl)Cl)(Cl)Cl	0.87	1.0
Compound_405	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_406	CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.1	0.0
Compound_407	COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC	0.03	0.0
Compound_408	CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC	0.02	0.0
Compound_409	OC(=O)C(c1ccc(cc1)C(c1ccc(cc1)N)(C)C)(C)C	0.08	0.0
Compound_410	O=C1NC(=O)C2C1C1C(=C(c3ccccn3)c3ccccc3)C2C=C1C(c1ccccn1)(c1ccccc1)O	0.26	0.0
Compound_411	ClCCCl	0.97	1.0
Compound_412	OC(=C1C(=O)CC(CC1=O)C(=O)O)C1CC1	0.29	0.0
Compound_413	CC(CCC1CCCCC1)(O)C	0.51	1.0
Compound_414	O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.01	0.0
Compound_415	CCN(C(=O)SCc1ccc(cc1)Cl)CC	0.98	1.0
Compound_416	OC(=O)c1cccc2c1OC(O2)(F)F	0.23	0.0
Compound_417	O=N(=O)c1ccc2c(c1)c1ccccc1[nH]2	0.98	1.0
Compound_418	OCCNc1ccc(cc1N(=O)=O)N(CCO)CCO	0.12	0.0
Compound_419	Clc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.98	1.0
Compound_420	O=CCCCC=O	0.76	1.0
Compound_421	C=CNC=O	0.82	1.0
Compound_422	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C	0.03	0.0
Compound_423	CC(CC(=CC=CC(=O)C)C)C	0.53	1.0
Compound_424	O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H](OC(=O)C(C)(C)C)CC(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C	0.3	0.0
Compound_425	Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.01	0.0
Compound_426	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.37	0.0
Compound_427	COc1ccccc1Br	0.99	1.0
Compound_428	BrC(C(C)(C)C)C(=O)NC(c1ccccc1)(C)C	0.86	1.0
Compound_429	N#CC(=C1CCCCC1)c1ccccc1	0.92	1.0
Compound_430	O1CCN(CC1)Sc1nc2c(s1)cccc2	0.74	1.0
Compound_431	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O	0.95	1.0
Compound_432	ClCCl	1.0	1.0
Compound_433	Nc1nc(=O)c2c([nH]1)ncn2C	0.05	0.0
Compound_434	CC(=O)C=C	0.99	1.0
Compound_435	COC(=O)CC(=O)CC(=O)OC	0.61	1.0
Compound_436	COc1ccccc1P(c1ccccc1OC)CCCP(c1ccccc1OC)c1ccccc1OC	0.9	1.0
Compound_437	CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O	0.96	1.0
Compound_438	CC=CC1=C(N2C(SC1)C(C2=O)N)C(=O)O	0.0	0.0
Compound_439	COc1cc(cc(c1OC)OC)C(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.04	0.0
Compound_440	CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1	0.19	0.0
Compound_441	CC1=CC(=C(C)C)CCC1	0.76	1.0
Compound_442	BrC=C	0.99	1.0
Compound_443	OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.85	1.0
Compound_444	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.03	0.0
Compound_445	CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC	0.05	0.0
Compound_446	Nc1ccc(c(c1)C(=O)O)O	0.02	0.0
Compound_447	C1CCN2C(=NCCC2)CC1	0.04	0.0
Compound_448	NCCNCCCN	0.11	0.0
Compound_449	CCCCCCCCC=CCCCCCCCCNC(=O)CC(S(=O)(=O)O)C(=O)O	0.12	0.0
Compound_450	Cc1c[nH]c(=O)cc1N	0.19	0.0
Compound_451	CCCCCCCCCCCCCCC(c1cc(O)c(cc1O)Cl)C	0.82	1.0
Compound_452	CCCN1CC(CC2C1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC	0.11	0.0
Compound_453	NCCCN(CCCN)CCCCN(CCCN)CCCN	0.16	0.0
Compound_454	C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C	0.03	0.0
Compound_455	Clc1ccc(cc1)C(=NOCc1ccc(cc1)N(=O)=O)C1CC1	0.83	1.0
Compound_456	CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C	0.03	0.0
Compound_457	O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2	0.01	0.0
Compound_458	CCCCNCC(c1ccc(cc1)O)O	0.13	0.0
Compound_459	O=C1C(N)C2N1C(=C(CS2)C)C(=O)O	0.01	0.0
Compound_460	CC(C(NC(=O)N)NC(=O)N)C	0.18	0.0
Compound_461	c1ccc(cc1)COc1ccc(cc1)CCOCC1CC1	0.95	1.0
Compound_462	OC1CC(=CC(C1O)O)C(=O)O	0.64	1.0
Compound_463	Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)O[C@@H](C(=O)OCC1CCCO1)C	0.39	0.0
Compound_464	Clc1ccc2c(c1)[C@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C	0.02	0.0
Compound_465	CCSC(=O)Cl	0.96	1.0
Compound_466	OCc1c(CO)cnc(c1O)C	0.02	0.0
Compound_467	N#CCCn1cncc1	0.09	0.0
Compound_468	Cc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.8	1.0
Compound_469	COC(=O)Oc1cc(N(=O)=O)c(cc1C(C)(C)C)C(C)(C)C	0.96	1.0
Compound_470	ClC(C#N)Br	0.98	1.0
Compound_471	CC(c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C)C	0.89	1.0
Compound_472	[S-]C(=S)NCC(NC(=S)[S-])C	0.32	0.0
Compound_473	SC[C@@H](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)N[C@H](C(=O)N[C@H](C(=O)O)CS)C)CC(=O)N)CCC(=O)O)CCCNC(=N)N)CC(=O)O)CCC(=O)O)N	0.02	0.0
Compound_474	O=N(=O)c1ccc(c2c1cccn2)O	0.26	0.0
Compound_475	OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.38	0.0
Compound_476	O=N(=O)c1ccc(c(c1F)Cl)F	0.96	1.0
Compound_477	NC(=O)c1ncn2c1nnn(c2=O)C	0.02	0.0
Compound_478	ONc1ccccc1	0.87	1.0
Compound_479	CCCC(CC(Cc1ccc(cc1)Nc1ccc(cc1)CC(CC(CCCO)C)C)C)C	0.74	1.0
Compound_480	CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(c(c1O)Cl)CC	0.57	1.0
Compound_481	Clc1ccc(cc1)c1ccccc1Cl	0.98	1.0
Compound_482	NNC(=S)N	0.81	1.0
Compound_483	N#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.11	0.0
Compound_484	SC(=S)NC#N	0.56	1.0
Compound_485	CN1CCC(CC1)N(c1ccccc1)Cc1ccccc1	0.02	0.0
Compound_486	CCOC(=O)C	0.97	1.0
Compound_487	CC=CP(=O)(O)O	0.22	0.0
Compound_488	CCn1c2ccccc2c2c1cc1oc3c(Cl)c4nc5cc6c(cc5oc4c(c3nc1c2)Cl)[nH]c1c6cccc1	0.34	0.0
Compound_489	Ic1ccc(c(c1)Cc1ccc(cc1)OC1COCC1)Cl	0.95	1.0
Compound_490	FC(Oc1ccc2c(c1)[nH]c(=S)[nH]2)F	0.21	0.0
Compound_491	OCCc1ccccc1	0.32	0.0
Compound_492	OC(=O)C(Br)Cl	0.93	1.0
Compound_493	CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_494	CCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.99	1.0
Compound_495	OC(=O)C1(C)CCCCC1	0.12	0.0
Compound_496	Brc1cc2Oc3cc(Br)c(cc3Oc2cc1Br)Br	1.0	1.0
Compound_497	CN1CCOC(c2c(C1)cccc2)c1ccccc1	0.02	0.0
Compound_498	COC(=O)c1ccc(cc1N=NC(C(=O)C)C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)OC	0.26	0.0
Compound_499	Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2N(=O)=O)C1=O	0.18	0.0
Compound_500	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C)C	0.91	1.0