Index	SMILES	Probability	Label
Compound_1	Clc1ccc(cc1)N(=O)=O	0.52	1.0
Compound_2	Nc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_3	Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_4	Clc1ccc(cc1)S(=O)O	0.65	1.0
Compound_5	COc1ccc(cc1)C(=O)C	0.78	1.0
Compound_6	COc1ccc(cc1)C(=O)Cl	0.82	1.0
Compound_7	COc1ccc(cc1)C(=O)O	0.9	1.0
Compound_8	O=Cc1ccc(cc1)N(C)C	0.72	1.0
Compound_9	BrCc1ccc(cc1)N(=O)=O	0.79	1.0
Compound_10	CCc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_11	ClCc1ccc(cc1)N(=O)=O	0.68	1.0
Compound_12	CNc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_13	NNc1ccc(cc1)N(=O)=O	0.84	1.0
Compound_14	COc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_15	CC(c1ccc(cc1)C(C)C)C	0.96	1.0
Compound_16	OC[C@H]1O[C@@H](Oc2ccc(cc2)N(=O)=O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)C	0.23	0.0
Compound_17	ClC(=O)c1ccc(cc1)C(=O)Cl	0.87	1.0
Compound_18	OC(=O)c1ccc(cc1)C(=O)O	0.82	1.0
Compound_19	CN(c1ccc(cc1)N(C)C)C	0.73	1.0
Compound_20	CN(c1ccc(cc1)N(=O)=O)C	0.78	1.0
Compound_21	O=N(=O)c1ccc(cc1)N(=O)=O	0.93	1.0
Compound_22	OC(=O)c1ccc(cn1)C(=O)O	0.38	0.0
Compound_23	OCCc1ccc(cc1)N(=O)=O	0.53	1.0
Compound_24	O=C=Nc1ccc(cc1)N(=O)=O	0.76	1.0
Compound_25	CCOc1ccc(cc1)N(=O)=O	0.88	1.0
Compound_26	OC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)C(=O)O	0.57	1.0
Compound_27	O=N(=O)c1ccc(cc1)SSc1ccc(cc1)N(=O)=O	0.85	1.0
Compound_28	NCCN(CC)CC	0.41	0.0
Compound_29	OCCN(CC)CC	0.46	0.0
Compound_30	BrCc1ccccc1	0.86	1.0
Compound_31	C=CC1CCC=CC1	0.9	1.0
Compound_32	CCc1ccccc1	0.97	1.0
Compound_33	C=Cc1ccccc1	0.97	1.0
Compound_34	C=Cc1ccncc1	0.86	1.0
Compound_35	ClCc1ccccc1	0.93	1.0
Compound_36	N#CC1CCC=CC1	0.8	1.0
Compound_37	NCc1ccccc1	0.61	1.0
Compound_38	N#Cc1ccccc1	0.86	1.0
Compound_39	N#Cc1ccncc1	0.81	1.0
Compound_40	OCC1CCCCC1	0.76	1.0
Compound_41	O=CC1CCC=CC1	0.86	1.0
Compound_42	OCc1ccccc1	0.41	0.0
Compound_43	O=Cc1ccccc1	0.89	1.0
Compound_44	SCc1ccccc1	0.73	1.0
Compound_45	N#Cc1cccnc1	0.82	1.0
Compound_46	OCc1cccnc1	0.52	1.0
Compound_47	Cl[Hg]c1ccccc1	0.91	1.0
Compound_48	O[Hg]c1ccccc1	0.81	1.0
Compound_49	Br[Mg]c1ccccc1	0.93	1.0
Compound_50	Cl[Mg]c1ccccc1	0.92	1.0
Compound_51	CNC1CCCCC1	0.32	0.0
Compound_52	CNc1ccccc1	0.93	1.0
Compound_53	NNc1ccccc1	0.9	1.0
Compound_54	ON=C1CCCCC1	0.49	0.0
Compound_55	ONc1ccccc1	0.69	1.0
Compound_56	COc1ccccc1	0.66	1.0
Compound_57	CSc1ccccc1	0.88	1.0
Compound_58	C=Cc1ccccn1	0.86	1.0
Compound_59	N#Cc1ccccn1	0.8	1.0
Compound_60	CCc1ccccn1	0.69	1.0
Compound_61	C1CC=COC1C=O	0.75	1.0
Compound_62	CCN1CCOCC1	0.27	0.0
Compound_63	O=NN1CCCCC1	0.4	0.0
Compound_64	C1CN2CCC1CC2	0.27	0.0
Compound_65	OCC1COC(O1)(C)C	0.62	1.0
Compound_66	C=Cc1cccc(c1)C	0.96	1.0
Compound_67	NCc1cccc(c1)C	0.5	0.0
Compound_68	NCc1cccc(c1)F	0.53	1.0
Compound_69	O=Cc1cccc(c1)O	0.97	1.0
Compound_70	COc1cccc(c1)C	0.63	1.0
Compound_71	CC(Cc1ccccc1)(O)C	0.71	1.0
Compound_72	OS(=O)(=O)Cc1ccccc1	0.5	0.0
Compound_73	OS(=O)(=O)NC1CCCCC1	0.29	0.0
Compound_74	CC(CC(OB1OC(C)CC(O1)(C)C)(C)C)OB1OC(C)CC(O1)(C)C	0.62	1.0
Compound_75	Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)Nc1ccccc1	0.36	0.0
Compound_76	C1N2CN3CN1CN(C2)C3	0.33	0.0
Compound_77	CC(C[Al](CC(C)C)CC(C)C)C	0.79	1.0
Compound_78	C[SiH](O[Si](O[Si](O[SiH](C)C)(C)C)(C)C)C	0.44	0.0
Compound_79	O=CC(CC=C(C)C)(C)C	0.83	1.0
Compound_80	CCCC[Si](Cl)(C)C	0.77	1.0
Compound_81	C[Si](N=C=N[Si](C)(C)C)(C)C	0.48	0.0
Compound_82	CC(C=NCCCCCCN=CC(C)(C)C)(C)C	0.52	1.0
Compound_83	NC(=O)NCO	0.21	0.0
Compound_84	NC(=S)NCO	0.4	0.0
Compound_85	CCOC(=N)C	0.7	1.0
Compound_86	CC(=CC(=C)C)C	0.74	1.0
Compound_87	CC(=C=C(C)C)C	0.72	1.0
Compound_88	COc1cc(N=Nc2ccccc2)c(cc1N=Nc1ccc(cc1)O)OC	0.65	1.0
Compound_89	OC(=O)CNC(=O)c1ncc(cc1O)c1cccc(c1)Cl	0.09	0.0
Compound_90	OC(=O)CSC(C(SCC(=O)O)SCC(=O)O)SCC(=O)O	0.68	1.0
Compound_91	CCCN(c1ccc(cc1)c1nc(c(o1)c1ccccc1Cl)c1ccc(cc1)N(C)C)CCC	0.16	0.0
Compound_92	Cc1cc(=O)[nH]o1	0.47	0.0
Compound_93	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCC(=O)N)C(O)C)C(CC)C)CC(=O)N)Cc1nc[nH]c1)CCCCN)Cc1c[nH]c2c1cccc2)CC(=O)O)CC(=O)N)CCCCN)CCCCN)CCCCN)CCC(=O)N)C)CC(C)C)CC(C)C)Cc1c[nH]c2c1cccc2)CC(=O)N)C(C)C)Cc1ccccc1)CC(=O)O)CCC(=O)N)CCC(=O)N)Cc1nc[nH]c1)C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(C(O)C)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C)CCC(=O)O)Cc1ccccc1)CO)CC(=O)O)Cc1ccc(cc1)O)CO)C)CCSC)CC(=O)O	0.01	0.0
Compound_94	OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C	0.6	1.0
Compound_95	COC(=O)c1cnoc1C	0.37	0.0
Compound_96	Cc1cccc2c1[nH]c1cc3c(cc1c2=O)[nH]c1c(c3=O)cccc1C	0.27	0.0
Compound_97	O=S(=O)(c1ccccc1)OCC1CCCO1	0.51	1.0
Compound_98	Cc1ccc(nn1)c1ccc(cc1C(F)(F)F)C(F)(F)F	0.68	1.0
Compound_99	C=C[Sn](C=C)(C=C)Cl	0.86	1.0
Compound_100	OC(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.06	0.0
Compound_101	CCOC=CC(=O)OCC	0.59	1.0
Compound_102	CCCCCCCCCC(=O)CCCCC	0.91	1.0
Compound_103	CC(=O)NCCN	0.17	0.0
Compound_104	SCCC#N	0.62	1.0
Compound_105	CCCCCC(Cl)C	0.95	1.0
Compound_106	CC1=NN(C(=O)C1N=Nc1ccccc1O)c1ccccc1	0.29	0.0
Compound_107	CCCCCCCCCC(C1OCC2N1C(OC2)C(CCCCCCCCC)C)C	0.45	0.0
Compound_108	CC(C1OCC2N1C(OC2)C(Cc1ccc(cc1)C(C)C)C)Cc1ccc(cc1)C(C)C	0.39	0.0
Compound_109	CCCCOC(=O)NC(=S)SCCCC	0.42	0.0
Compound_110	N#CC(NC(=O)OCc1ccccc1)(C)C	0.33	0.0
Compound_111	Fc1ccc(cn1)NC(=O)[C@]1(C)CCCN1c1nc(Nc2n[nH]c(c2)C2CC2)c2n(n1)ccc2	0.05	0.0
Compound_112	CCCCC(C(CC)N)O	0.23	0.0
Compound_113	CCC1CC(CC)C(=O)OC1=O	0.53	1.0
Compound_114	Cc1cc(nc(n1)C(C)C)OP(=S)(OC(C([2H])([2H])[2H])([2H])[2H])OC(C([2H])([2H])[2H])([2H])[2H]	0.39	0.0
Compound_115	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.55	1.0
Compound_116	CC(COC(=O)CC1CO1)C	0.71	1.0
Compound_117	CC(C=NCCCCCCN=CC(C)C)C	0.57	1.0
Compound_118	OCCC#CCC	0.9	1.0
Compound_119	C=CCCC=CC=C	0.87	1.0
Compound_120	CCCC[SnH2]CCCC	0.94	1.0
Compound_121	NCCCCCCCC(=O)O	0.06	0.0
Compound_122	COCCOCCOCC	0.84	1.0
Compound_123	CCCCCCCCCCCl	0.98	1.0
Compound_124	CCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_125	CCCC=NCCCCCCN=CCCC	0.68	1.0
Compound_126	CCCCCCCCOCCO	0.99	1.0
Compound_127	OCOCCOCCOCCO	0.76	1.0
Compound_128	OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)O)n1cnc2c1[nH]cnc2=O	0.1	0.0
Compound_129	CCCCCCCC(OC)OC	0.77	1.0
Compound_130	OC(=O)c1ccc(cc1)/C(=C(/c1ccc(cc1)C(=O)O)\c1ccccc1)/c1ccccc1	0.57	1.0
Compound_131	CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C	0.81	1.0
Compound_132	O=C(OC([C@H]1CCC(=CC1)C)(C)C)C=Cc1ccccc1	0.58	1.0
Compound_133	CCCCCCCCCCCC(=O)Oc1ccc(cc1)C	0.75	1.0
Compound_134	CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC	0.64	1.0
Compound_135	CCCCCCCC(=O)OC(CCC=C(C)C)(C=C)C	0.78	1.0
Compound_136	CC(OC)CC(=O)O	0.65	1.0
Compound_137	Cl[Nd](Cl)Cl	0.92	1.0
Compound_138	O=N#N	0.72	1.0
Compound_139	O[C@@H]1CNCC1	0.26	0.0
Compound_140	CCCCCCCC/C=C\CCCCCCCCOC(=O)CNC	0.4	0.0
Compound_141	Cl[Pt]Cl	0.93	1.0
Compound_142	ClSSCl	0.72	1.0
Compound_143	Cl[Se][Se]Cl	0.93	1.0
Compound_144	Cl[Cr](Cl)Cl	0.92	1.0
Compound_145	Cl[Dy](Cl)Cl	0.92	1.0
Compound_146	Cl[Eu](Cl)Cl	0.92	1.0
Compound_147	Cl[SiH](Cl)Cl	0.86	1.0
Compound_148	Cl[In](Cl)Cl	0.92	1.0
Compound_149	Cl[Ir](Cl)Cl	0.92	1.0
Compound_150	ClN(Cl)Cl	0.76	1.0
Compound_151	ClP(=O)(Cl)Cl	0.8	1.0
Compound_152	Cl[Sb](Cl)Cl	0.92	1.0
Compound_153	Cl[Ir](Cl)(Cl)Cl	0.91	1.0
Compound_154	Cl[Se](Cl)(Cl)Cl	0.91	1.0
Compound_155	Cl[Si](Cl)(Cl)Cl	0.85	1.0
Compound_156	Cl[Te](Cl)(Cl)Cl	0.91	1.0
Compound_157	Cl[Th](Cl)(Cl)Cl	0.91	1.0
Compound_158	Cl[U](Cl)(Cl)Cl	0.91	1.0
Compound_159	Cl[Zr](Cl)(Cl)Cl	0.91	1.0
Compound_160	Cl[Nb](Cl)(Cl)(Cl)Cl	0.91	1.0
Compound_161	ClP(Cl)(Cl)(Cl)Cl	0.87	1.0
Compound_162	F[Co]F	0.81	1.0
Compound_163	F[Co](F)F	0.73	1.0
Compound_164	C=CC(=O)OC1CC2CC1CC2	0.66	1.0
Compound_165	ClC(=O)CCCCCCC(=O)Cl	0.81	1.0
Compound_166	CNn1cc(C(=O)O)c(=O)c2c1c(F)c(N1CCN(CC1)C)c(c2)F	0.05	0.0
Compound_167	CCOC(=O)c1cn(N(C=O)C)c2c(c1=O)cc(c(c2F)F)F	0.17	0.0
Compound_168	[3H][3H]	0.96	1.0
Compound_169	F[Ni]F	0.81	1.0
Compound_170	CB1OC([C@@H]2N1CCC2)(c1ccccc1)c1ccccc1	0.32	0.0
Compound_171	CCOC(=O)C(=C)CO	0.75	1.0
Compound_172	CC(Nc1ccc(cc1)Cc1ccc(cc1)N)C	0.9	1.0
Compound_173	O=C([C@@H]1N2C(=O)C([C@H]2S(=O)C1(C)C)(Br)Br)OC(c1ccccc1)c1ccccc1	0.35	0.0
Compound_174	NC1CCCC1	0.38	0.0
Compound_175	O=C1CSCC1	0.85	1.0
Compound_176	O=c1ccs[nH]1	0.68	1.0
Compound_177	Brc1cccs1	0.91	1.0
Compound_178	O=C1CCCS1	0.8	1.0
Compound_179	CCCC1CO1	0.88	1.0
Compound_180	CCC1(CC)CC1	0.89	1.0
Compound_181	O=Cc1ccc[nH]1	0.71	1.0
Compound_182	CCC1CCCO1	0.93	1.0
Compound_183	N#Cc1cccs1	0.88	1.0
Compound_184	Cn1cnc(c1Br)Br	0.47	0.0
Compound_185	Cc1ncoc1C#N	0.69	1.0
Compound_186	Nc1ncc(s1)C=O	0.58	1.0
Compound_187	CC=C1CCCCC1	0.72	1.0
Compound_188	Cc1ccn(=O)cc1	0.67	1.0
Compound_189	Cc1ccc(=O)[nH]c1	0.73	1.0
Compound_190	Cc1cccn(=O)c1	0.67	1.0
Compound_191	CC1CC(S(=O)(=O)C1)C	0.55	1.0
Compound_192	CC1(C)OCC=CCO1	0.73	1.0
Compound_193	Fc1ccc(c(c1)Br)N	0.88	1.0
Compound_194	Fc1ccc(c(c1)N)Br	0.88	1.0
Compound_195	CCCCCC/C=C/CCCCCCCC(=O)O	0.43	0.0
Compound_196	OC[C@@H]([C@@H]([C@H]([C@H](C=O)O)O)O)O	0.3	0.0
Compound_197	CC1CCCCC1NC(=O)c1c(F)c(F)c(c(c1F)F)F	0.44	0.0
Compound_198	ClCC[C@H](c1ccccc1)O	0.69	1.0
Compound_199	Br[Pb]Br	0.92	1.0
Compound_200	Br[Sn]Br	0.9	1.0
Compound_201	Br[Cr](Br)Br	0.9	1.0
Compound_202	Br[Fe](Br)Br	0.9	1.0
Compound_203	Br[Te](Br)(Br)Br	0.86	1.0
Compound_204	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_205	CC(C(=O)OC(CCc1ccccc1)(C)C)C	0.77	1.0
Compound_206	CCOc1ccc(cc1)C=O	0.9	1.0
Compound_207	CCC(c1ccccc1)OC(=O)CCC	0.8	1.0
Compound_208	CCC(COC(=O)C)CC	0.87	1.0
Compound_209	CCCCC=C(C=O)CC	0.78	1.0
Compound_210	CCOC(=O)CCc1ccco1	0.83	1.0
Compound_211	CCCCCCC#CC(=O)OCC	0.89	1.0
Compound_212	CCOC(=O)CCCc1ccccc1	0.89	1.0
Compound_213	C=CCc1ccc(c(c1)OC)OC=O	0.64	1.0
Compound_214	C/C(=C\COC(=O)CC(=O)C)/CCC=C(C)C	0.68	1.0
Compound_215	CCCCCC(=O)OC/C=C(/CCC=C(C)C)\C	0.91	1.0
Compound_216	CCCCCCC(OC)OC	0.77	1.0
Compound_217	CCCCCCCOC(=O)C=Cc1ccccc1	0.83	1.0
Compound_218	CCC=CCCOC(=O)CC(C)C	0.85	1.0
Compound_219	CCCCCCOC(=O)CC(C)C	0.77	1.0
Compound_220	CCCCCCOC(=O)C(CC)C	0.78	1.0
Compound_221	CCCOc1ccc(c(c1F)F)C1=CCC(CC1)[C@@H]1CC[C@H](CC1)CCC	0.66	1.0
Compound_222	CCOC(=O)COc1ccc(c2c1sc1ccccc1c2=O)Cl	0.6	1.0
Compound_223	O=C(N1CCC(CC1)c1scc(n1)C1=NOC(C1)c1c(F)cccc1F)Cn1nc(cc1C)C(F)(F)F	0.11	0.0
Compound_224	I	0.94	1.0
Compound_225	CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)NN)CC	0.1	0.0
Compound_226	O=C([C@@H]1N2C(=O)C[C@H]2S(=O)C1(C)C)OC(c1ccccc1)c1ccccc1	0.2	0.0
Compound_227	ClC(N(=O)=O)(Cl)Cl	0.62	1.0
Compound_228	Br	0.95	1.0
Compound_229	FN(N(F)F)F	0.71	1.0
Compound_230	OC(=O)c1cn(C2CC2)c2c(c1=O)cc(c(n2)Cl)F	0.06	0.0
Compound_231	OCC(CN1CCCc2c1cccc2)O	0.04	0.0
Compound_232	Cl[Ge](Cl)(Cl)Cl	0.91	1.0
Compound_233	FC(CNCc1ccc(nc1)Cl)F	0.4	0.0
Compound_234	CC(CC(=NCCCN1CCOCC1)C)C	0.25	0.0
Compound_235	CCCCCCCC[Sn](OC(=O)C=CC(=O)OCC(CCCC)CC)(OC(=O)C=CC(=O)OCC(CCCC)CC)CCCCCCCC	0.8	1.0
Compound_236	CC(N1CCOCC1)C	0.42	0.0
Compound_237	CCCCC1CCCO1	0.9	1.0
Compound_238	CN1BN(C)BN(B1)C	0.39	0.0
Compound_239	Nc1cc(N)nc(n1)N	0.64	1.0
Compound_240	Nc1cc(N)[nH]c(=S)n1	0.34	0.0
Compound_241	Nc1cc(=O)[nH]c(=S)[nH]1	0.38	0.0
Compound_242	COc1c(C)cccc1C	0.74	1.0
Compound_243	Nc1[nH]c(N)c(c(=O)n1)N	0.21	0.0
Compound_244	Sc1nc(N)c(c(n1)O)N	0.15	0.0
Compound_245	CC(C1CCCCC1=O)C	0.36	0.0
Compound_246	C=C[C@@H]1CCCC[C@@H]1C=C	0.86	1.0
Compound_247	O=Cc1ccc(cc1)n1cncc1	0.38	0.0
Compound_248	CC(c1cc(C(C)C)c(c(c1N)C(C)C)N)C	0.82	1.0
Compound_249	COc1ccc(cc1)C=C	0.49	0.0
Compound_250	Oc1cc2O[C@H](c3cc(O)c(c(c3)O)O)[C@@H](Cc2c(c1)O)O	0.26	0.0
Compound_251	Oc1ccc(cc1)n1cncc1	0.44	0.0
Compound_252	CCCCC(COC(=O)CC(S(=O)(=O)O)C(=O)OCC(CCCC)CC)CC	0.57	1.0
Compound_253	OCCNc1ccc(cc1N(=O)=O)C	0.22	0.0
Compound_254	CCCCCC(CCC)CO	0.93	1.0
Compound_255	Cl[Tb](Cl)Cl	0.92	1.0
Compound_256	[BH2]#N	0.79	1.0
Compound_257	OB(O)O	0.46	0.0
Compound_258	Cl[Ca]Cl	0.93	1.0
Compound_259	NP(=O)(O)N	0.39	0.0
Compound_260	[Rn]	0.96	1.0
Compound_261	O=C(N[C@@H](Cc1ccccc1)CC[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(Cc1csc(n1)C(C)C)C)CCN1CCOCC1)OCc1cncs1	0.02	0.0
Compound_262	CN(CC(O)(C)C)CCC(c1ccccc1)c1ccccc1	0.09	0.0
Compound_263	CCn1c(=O)[nH]c2c1cccc2	0.18	0.0
Compound_264	CCCC(C(C(=O)OCC)(C#N)CC)C	0.66	1.0
Compound_265	CCCCOC(=O)CS	0.84	1.0
Compound_266	CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C1CCCN1C(=O)CNC(=O)C1CCC(=O)N1)CC(C)C)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O)C)Cc1ccc(cc1)O	0.08	0.0
Compound_267	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3	0.41	0.0
Compound_268	O/N=C(/c1cccc2c1cccc2)\C	0.67	1.0
Compound_269	COc1cc(ccc1OC)c1c(nc(n1n1c(nc(c1c1ccccc1)c1ccccc1)c1ccccc1Cl)c1ccccc1Cl)c1ccccc1Cl	0.57	1.0
Compound_270	Cl[Cr]Cl	0.93	1.0
Compound_271	Cl[Ti]Cl	0.93	1.0
Compound_272	Cl[Rh](Cl)Cl	0.92	1.0
Compound_273	Cl[Ru](Cl)Cl	0.91	1.0
Compound_274	F[Cr]F	0.81	1.0
Compound_275	F[V](F)F	0.73	1.0
Compound_276	F[U](F)(F)F	0.65	1.0
Compound_277	F[V](F)(F)F	0.65	1.0
Compound_278	F[Re](F)(F)(F)(F)F	0.65	1.0
Compound_279	O[Te](=O)O	0.47	0.0
Compound_280	Br[Ir](Br)Br	0.9	1.0
Compound_281	CCOC(=O)c1cn(c2ccc(cc2F)F)c2c(c1=O)cc(c(n2)Cl)F	0.02	0.0
Compound_282	O=C(OCc1ccccc1)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	0.38	0.0
Compound_283	NNC(=N)c1ccccn1	0.21	0.0
Compound_284	ClP(c1ccc(cc1)C)Cl	0.86	1.0
Compound_285	CSc1nc(N)cc(n1)N	0.32	0.0
Compound_286	ClC(=S)Oc1ccccc1	0.79	1.0
Compound_287	C=COc1ccc(cc1)N	0.91	1.0
Compound_288	CCCCN1CCOCC1	0.21	0.0
Compound_289	COP1OCC(CO1)(C)C	0.63	1.0
Compound_290	CCOC(=O)C(=CNc1ccc(c(c1F)F)F)C(=O)OCC	0.44	0.0
Compound_291	CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F	0.17	0.0
Compound_292	Brc1cc2OCOc2cc1C1Nc2ccccc2C2C1CC=C2	0.54	1.0
Compound_293	CCOC(=O)C1=CC=C(CC1(C)C)C	0.59	1.0
Compound_294	OC(=O)c1cccc(c1)COc1ccc2c(c1)occ(c2=O)c1ccc(cc1)NS(=O)(=O)C	0.28	0.0
Compound_295	CCCCCCCCCCCCCCOP(=O)(O)O	0.82	1.0
Compound_296	CCCCCCCCCCN(=O)(CCCCCCCCCC)C	0.55	1.0
Compound_297	CCCCCCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_298	CCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_299	CCCCCCCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.72	1.0
Compound_300	CCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.65	1.0
Compound_301	CCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.61	1.0
Compound_302	CCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.62	1.0
Compound_303	CCCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.62	1.0
Compound_304	CCCCCc1ccc(cc1)c1ccc(cc1)C(=O)Oc1ccc(cc1)CC(CC)C	0.6	1.0
Compound_305	O=COC(Cc1ccccc1)(C)C	0.85	1.0
Compound_306	Cn1cnc2c1[nH]cnc2=S	0.23	0.0
Compound_307	O=Nc1c(N)nc(nc1N)N	0.18	0.0
Compound_308	COC1CCc2c1cccc2	0.6	1.0
Compound_309	CCc1cccc(c1O)CC	0.86	1.0
Compound_310	Clc1ccc2c(c1)nc(s2)C	0.72	1.0
Compound_311	F[Ce](F)(F)F	0.65	1.0
Compound_312	Cl[Ge]Cl	0.9	1.0
Compound_313	ClC/C=C\Cl	0.89	1.0
Compound_314	ClC/C=C/Cl	0.89	1.0
Compound_315	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O)n1cnc2c1ncnc2N	0.09	0.0
Compound_316	CCNCCCNCC	0.51	1.0
Compound_317	OB(c1c2ccccc2cc2c1cccc2)O	0.7	1.0
Compound_318	Brc1ccc(cc1)Cc1nc2c([nH]1)cccc2	0.37	0.0
Compound_319	CC[C@@H]1CC[C@H](CC1)c1ccc(c(c1)F)B(O)O	0.65	1.0
Compound_320	ClC[C@H](c1ccc(c(c1)F)F)O	0.62	1.0
Compound_321	NC(=O)[C@@H]1C[C@H]1c1ccc(c(c1)F)F	0.46	0.0
Compound_322	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1	0.06	0.0
Compound_323	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_324	CCOC(=O)[C@@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_325	Clc1cc2[nH]c(nc2cc1Oc1cccc(c1Cl)Cl)S(=O)C	0.38	0.0
Compound_326	CCCC(CC(S)C)O	0.65	1.0
Compound_327	OC(=O)CC1C[C@H]2C[C@@H]1CC2	0.51	1.0
Compound_328	OC(=O)c1ccc(c(c1)Br)F	0.77	1.0
Compound_329	CCC(=O)Cc1ccccc1	0.87	1.0
Compound_330	CCOP1OCC(CO1)(C)C	0.75	1.0
Compound_331	O=c1ccc(=O)[nH][nH]1	0.53	1.0
Compound_332	Brc1ccc2c(c1)cc[nH]2	0.92	1.0
Compound_333	COc1ccc(c2c1cccc2)OC	0.78	1.0
Compound_334	c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.95	1.0
Compound_335	CCCCCOC(OCCCCC)(C)C	0.73	1.0
Compound_336	CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_337	OCCN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cc(Cl)cc2	0.04	0.0
Compound_338	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.33	0.0
Compound_339	COC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C	0.29	0.0
Compound_340	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C([2H])([2H])[2H])ccc1OC([2H])([2H])[2H]	0.13	0.0
Compound_341	O=C(N1CCC[C@H]1c1ncc([nH]1)Br)OC(C)(C)C	0.18	0.0
Compound_342	COc1ccc(cc1N)S(=O)(=O)CCOS(=O)(=O)O	0.48	0.0
Compound_343	c1ccc(cc1)c1cccnc1	0.89	1.0
Compound_344	c1ccc(cc1)c1ccccn1	0.9	1.0
Compound_345	CC(c1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)C(c1ccccc1)(C)C)C	0.76	1.0
Compound_346	OC(=O)C1NCCN(C1)CCCP(=O)(O)O	0.12	0.0
Compound_347	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O	0.97	1.0
Compound_348	N[13c]1[13cH][13cH][13cH][13cH][13cH]1	0.94	1.0
Compound_349	C(=C(\[13C](=O)O)/[2H])(\[2H])/[13C](=O)O	0.31	0.0
Compound_350	CCOC(=O)C1CC(C(=O)C1=O)C(=O)OCC	0.46	0.0
Compound_351	OCCN(C(=O)c1cc2ccccc2cc1O)CCO	0.13	0.0
Compound_352	CCCC(=O)c1ccc(cc1)O	0.98	1.0
Compound_353	CCCCC(=O)c1ccccc1	0.76	1.0
Compound_354	CC(=O)Nc1ccc(cc1Br)F	0.81	1.0
Compound_355	COc1cc(ccc1Cl)N(=O)=O	0.81	1.0
Compound_356	CC(=O)c1ccc(cc1)C(=O)C	0.71	1.0
Compound_357	O=CC(Cc1ccccc1)(C)C	0.97	1.0
Compound_358	C[Si]1(C)N[Si](C)(C)N[Si](N1)(C)C	0.52	1.0
Compound_359	CCCCCCCCCCC(C#C)(O)C	0.56	1.0
Compound_360	CCCC(=O)OC(Cc1ccccc1)(C)C	0.69	1.0
Compound_361	CCOC(=O)CCC1CCCCC1	0.89	1.0
Compound_362	CCCC=CCOC(=O)C	0.87	1.0
Compound_363	CCC=CCCOC(=O)C(CC)C	0.83	1.0
Compound_364	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	0.33	0.0
Compound_365	OCCCCCCOC(=O)C=C	0.36	0.0
Compound_366	CCC(C(=O)O)(CO)CO	0.6	1.0
Compound_367	CN(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N(C)C)C	0.54	1.0
Compound_368	O=[Si]	0.81	1.0
Compound_369	OCC1OC2SC(=NCC)NC2C(C1O)O	0.15	0.0
Compound_370	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.01	0.0
Compound_371	OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3F)F	0.19	0.0
Compound_372	OCCc1ccc(cc1)C(C)C	0.68	1.0
Compound_373	Cl[La](Cl)Cl	0.92	1.0
Compound_374	Cl[Lu](Cl)Cl	0.92	1.0
Compound_375	CC(OC(=O)/C=C\C(=O)OC(C)C)C	0.39	0.0
Compound_376	CCCCCOC(=O)/C=C\C(=O)OCCCCC	0.61	1.0
Compound_377	CC(COC(=O)/C=C\C(=O)O)O	0.55	1.0
Compound_378	CC1OB2OC(CN(C1)CC(O2)C)C	0.35	0.0
Compound_379	c1ccc(cc1)NC(=Nc1ccccc1)Nc1ccccc1	0.64	1.0
Compound_380	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.92	1.0
Compound_381	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.66	1.0
Compound_382	OCCN(Cc1ccccc1)Cc1ccccc1	0.15	0.0
Compound_383	OCCN(CC(CCCC)CC)CC(CCCC)CC	0.54	1.0
Compound_384	Nc1cccc(c1)NC(=O)C(=O)O	0.12	0.0
Compound_385	OC(=O)C(Oc1cccc(c1)Cl)C	0.82	1.0
Compound_386	CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O	0.51	1.0
Compound_387	Nc1cccc(c1)NC(=O)c1cccc(c1)N	0.66	1.0
Compound_388	Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N	0.95	1.0
Compound_389	O=C1C=CC(=Nc2ccc(c(c2)C)N)C=C1	0.72	1.0
Compound_390	COc1cccc(c1)Nc1ccccc1	0.83	1.0
Compound_391	Oc1cccc(c1)Nc1ccccc1	0.66	1.0
Compound_392	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.74	1.0
Compound_393	N#CC(=CS(=O)(=O)c1ccccc1)Cl	0.6	1.0
Compound_394	O=C(c1cccc(c1)N(=O)=O)Nc1cccc(c1)N(=O)=O	0.74	1.0
Compound_395	O=NN1CN2CN(C1)CN(C2)N=O	0.44	0.0
Compound_396	ClCC#CCOC(=O)Nc1cccc(c1)Cl	0.53	1.0
Compound_397	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_398	CCCCCC[C@@H](OC(=O)C)C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC)COC(=O)CCCCCCC/C=C\C[C@H](OC(=O)C)CCCCCC	0.27	0.0
Compound_399	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.5	0.0
Compound_400	ClN=C1C=C(Cl)C(=O)C(=C1)Cl	0.63	1.0
Compound_401	O=CC(=Cc1ccccc1)C	0.85	1.0
Compound_402	COC(=O)Cc1ccccc1	0.85	1.0
Compound_403	CN(C(=O)Nc1ccccc1)C	0.83	1.0
Compound_404	O=C(C(=C)C)OC1CCCCC1	0.72	1.0
Compound_405	COC(Cc1ccccc1)OC	0.8	1.0
Compound_406	C1COC(O1)Cc1ccccc1	0.79	1.0
Compound_407	Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O	0.84	1.0
Compound_408	Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.14	0.0
Compound_409	COc1cc(N=Nc2ccc(cc2)N(=O)=O)ccc1N	0.76	1.0
Compound_410	Oc1ccc(cc1)Cc1ccccc1	0.58	1.0
Compound_411	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_412	Brc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_413	OS(=O)(=O)c1ccc(cc1)Nc1ccccc1	0.65	1.0
Compound_414	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.91	1.0
Compound_415	Nc1ccc(cc1)Sc1ccc(cc1)N(=O)=O	0.8	1.0
Compound_416	C1=CC2=NC1=Cc1ccc([nH]1)C=C1C=CC(=N1)C=c1[nH]c(=C2)cc1	0.76	1.0
Compound_417	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.69	1.0
Compound_418	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_419	COc1ccc(cc1)Nc1ccc(cc1)N	0.96	1.0
Compound_420	O=C(Oc1ccccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Oc1ccccc1	0.44	0.0
Compound_421	CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC	0.6	1.0
Compound_422	O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O	0.65	1.0
Compound_423	COc1ccc(cc1)Nc1ccc(cc1)OC	0.97	1.0
Compound_424	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.92	1.0
Compound_425	CC(Oc1ccc(cc1)Nc1ccccc1)C	0.98	1.0
Compound_426	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1	0.94	1.0
Compound_427	c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccccc1	0.86	1.0
Compound_428	Clc1ccc(cc1)Cc1ccc(cc1)Cl	0.66	1.0
Compound_429	Nc1ccc(cc1)Cc1ccc(cc1)N	0.98	1.0
Compound_430	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.97	1.0
Compound_431	Nc1ccc(cc1)Oc1ccc(cc1)N	1.0	1.0
Compound_432	c1ccc(cc1)Cc1ccccc1	0.75	1.0
Compound_433	c1ccc(cc1)Cc1ccccn1	0.69	1.0
Compound_434	C1CCC(CC1)NC1CCCCC1	0.34	0.0
Compound_435	c1ccc(cc1)Oc1ccccc1	0.8	1.0
Compound_436	CCCCCC(=Cc1ccccc1)CO	0.65	1.0
Compound_437	CCCCCCC(=Cc1ccccc1)C=O	0.74	1.0
Compound_438	C1CCC(CC1)Nc1ccc(cc1)Nc1ccccc1	0.46	0.0
Compound_439	O1CC1COc1cccc(c1)OCC1OC1	0.65	1.0
Compound_440	CCCC(=O)Nc1ccc(cc1)O	0.33	0.0
Compound_441	O=C(Nc1ccc(cc1)Cl)CC(=O)C	0.83	1.0
Compound_442	O=C(Cc1ccccc1)Oc1ccc(cc1)C	0.72	1.0
Compound_443	CCC(Nc1ccc(cc1)NC(CC)C)C	0.32	0.0
Compound_444	CCOC(=O)Cc1ccccc1	0.88	1.0
Compound_445	OCCN(Cc1ccccc1)C	0.26	0.0
Compound_446	CCOC(=O)Nc1ccccc1	0.71	1.0
Compound_447	OC(=O)CC(c1ccccc1)(C)C	0.7	1.0
Compound_448	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F	0.89	1.0
Compound_449	I[Pb]I	0.91	1.0
Compound_450	O=N(=O)O[U](=O)(=O)ON(=O)=O	0.6	1.0
Compound_451	CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C	0.74	1.0
Compound_452	O[As](=O)=O	0.69	1.0
Compound_453	I[Ca]I	0.91	1.0
Compound_454	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1	0.19	0.0
Compound_455	O=Cc1ccc(c(c1)F)C#N	0.75	1.0
Compound_456	NN=c1[nH]c(=NN)[nH]c(=NN)[nH]1	0.35	0.0
Compound_457	O=C1CN([C@@H](N1C)C(C)(C)C)C(=O)c1ccccc1	0.31	0.0
Compound_458	CO[C@H]([C@H](/C=C(/C=C/[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC(=O)[C@H]1C)C(=O)O)C)C)C(=O)O)\C)C)Cc1ccccc1	0.12	0.0
Compound_459	OCCOCCOC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CCC(=C1)C(C)C)C	0.4	0.0
Compound_460	CCCCCCCCCCCC(=O)OCCCO	0.59	1.0
Compound_461	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O	0.38	0.0
Compound_462	CCCCNC1CCCCC1	0.24	0.0
Compound_463	CCC(N1C(=O)c2c(C1=O)cccc2)C	0.26	0.0
Compound_464	Cl[Cd]Cl	0.92	1.0
Compound_465	CCC(=O)OCC(OC(=O)CC)C	0.46	0.0
Compound_466	OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)O	0.17	0.0
Compound_467	O=C1CCCCC1=C1CCCCC1	0.63	1.0
Compound_468	Fc1ccccc1N1CCNCC1	0.06	0.0
Compound_469	OCCc1ccc2c(n1)cccc2	0.43	0.0
Compound_470	COC(=O)c1ccc2c(c1)cc[nH]2	0.6	1.0
Compound_471	c1ccc(cc1)[SnH2]c1ccccc1	0.87	1.0
Compound_472	CCCCOC(=O)CCn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.05	0.0
Compound_473	N#CCCOCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.17	0.0
Compound_474	O=Cc1ncc[nH]1	0.49	0.0
Compound_475	Cl[Hg][Hg]Cl	0.92	1.0
Compound_476	CC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)OC(=O)C	0.7	1.0
Compound_477	Oc1c(N=Nc2ccc(cc2)N(=O)=O)c(=O)n(c2c1cccc2)C	0.2	0.0
Compound_478	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(cc1)O	0.96	1.0
Compound_479	O=CCC(CCOC(=O)C)C	0.76	1.0
Compound_480	COc1ccc(cc1N=Nc1c(O)c2c(NC(=O)C)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.44	0.0
Compound_481	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1cccc3c1c2ns3	0.39	0.0
Compound_482	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)NCC1(C)CC(NC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)CC(C1)(C)C	0.1	0.0
Compound_483	FC(=C(OC(C(C(=C(F)F)F)(F)F)(F)F)F)F	0.67	1.0
Compound_484	O[Zr]Cl	0.79	1.0
Compound_485	NC(C(=O)O)CCc1ccccc1	0.05	0.0
Compound_486	CC(c1ccc(cc1)C(C)(C)C)(C)C	0.98	1.0
Compound_487	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.72	1.0
Compound_488	CC(C12CCC(C=C1)(C(C2)(C)C(=O)C)C)C	0.74	1.0
Compound_489	Clc1cccc(c1)CCCc1ccccn1	0.7	1.0
Compound_490	CCON=C(C1=C(O)CC(CC1=O)C1CCCSC1)CCC	0.47	0.0
Compound_491	NCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	0.03	0.0
Compound_492	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)cc(c2)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.26	0.0
Compound_493	CC/C(=C\C)/C(=O)OC	0.68	1.0
Compound_494	O=C(OC(C)(C)C)N[C@@H](/C=C(/C(=O)O)\C)Cc1ccc(cc1)c1ccccc1	0.33	0.0
Compound_495	C[C@@H](C(=O)O)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C	0.25	0.0
Compound_496	CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C	0.27	0.0
Compound_497	N[Hg]Cl	0.8	1.0
Compound_498	CCCCCCCCNC(=O)C=C	0.35	0.0
Compound_499	O=C=NCCCCCCCCN=C=O	0.42	0.0
Compound_500	C=CCCCC=CCC=C	0.87	1.0
Compound_501	O=C(Nc1ccccc1)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	0.07	0.0
Compound_502	CCCCCCCCCCCCCCCCC=C1OC(=O)C1CCCCCCCCCCCCCCCC	0.68	1.0
Compound_503	COc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)c1ccc(c(c1)OC)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1	0.25	0.0
Compound_504	CCNCC(c1cccc(c1)O)O	0.09	0.0
Compound_505	O=c1oc(nc2c1cccc2)c1ccccc1NS(=O)(=O)c1ccc2c(c1)cccc2	0.13	0.0
Compound_506	Oc1cc(O)c2c(c1)oc(cc2=O)C	0.77	1.0
Compound_507	CCN(c1ccccc1)C(=O)OCC	0.72	1.0
Compound_508	N=C(c1ccccc1)c1ccccc1	0.72	1.0
Compound_509	OC(=O)c1ccc(cc1)S(=O)(=O)Cl	0.67	1.0
Compound_510	Nc1cc(Cl)nc(n1)Cl	0.53	1.0
Compound_511	CCCCC(OC(=O)CCCC(=O)OCCCCCCCCCCOC(=O)CCCC(=O)OC(CCCC)CCCC)CCCC	0.57	1.0
Compound_512	Cc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl	0.9	1.0
Compound_513	Cl[Si](C1CCC=CC1)(Cl)Cl	0.86	1.0
Compound_514	CCC(CC(C)C)CO	0.77	1.0
Compound_515	CCCCC(C=CC(=O)C)CC	0.79	1.0
Compound_516	OCCOC(CC(CC(C)C)C)CC(C)C	0.72	1.0
Compound_517	CCO[Si](ON=C(CC)C)(ON=C(CC)C)ON=C(CC)C	0.54	1.0
Compound_518	CCO[Si](ON=C(CC)C)(OCC)OCC	0.65	1.0
Compound_519	Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cnnc1)C	0.5	0.0
Compound_520	CCCCCCCCCCCC(=O)NCCN	0.22	0.0
Compound_521	CC[Si](C=C)(Cl)Cl	0.77	1.0
Compound_522	CCOC(=O)C1CC2CC1C=C2	0.79	1.0
Compound_523	CCCCC(COC(=O)C1CC2OC2CC1C(=O)OCC(CCCC)CC)CC	0.54	1.0
Compound_524	Cl[Er](Cl)Cl	0.92	1.0
Compound_525	CCNC(=O)CC(=O)C	0.37	0.0
Compound_526	Cl[Gd](Cl)Cl	0.92	1.0
Compound_527	Cl[Ho](Cl)Cl	0.92	1.0
Compound_528	ClCCO[SiH](OCCCl)OCCCl	0.8	1.0
Compound_529	O[C@H]1CCN(C1)Cc1ccccc1	0.07	0.0
Compound_530	O=C1CCN(C1)C(=O)OC(C)(C)C	0.19	0.0
Compound_531	O[C@@H]1[C@@H](COP(=O)(O)O)O[C@@H]([C@@H]([C@H]1O)O)OP(=O)(O)O	0.31	0.0
Compound_532	I[Zn]I	0.9	1.0
Compound_533	Clc1ncc2c(n1)n(C1CCCC1)c(=O)cc2C	0.13	0.0
Compound_534	CC(c1cccc(c1)C(C)(C)C)(C)C	0.98	1.0
Compound_535	C[Si](Oc1ccc(cc1)N(=O)=O)(C)C	0.85	1.0
Compound_536	CNc1nc(NC(C)C)nc(n1)SC	0.28	0.0
Compound_537	CCCCCCCCNCCN(CC(=O)O)CCNCCCCCCCC	0.28	0.0
Compound_538	ClC(C=O)CCl	0.93	1.0
Compound_539	CCCCCCCCCC(=O)OCCc1scnc1C	0.38	0.0
Compound_540	CN(c1ccc(cc1)C(c1cc(C)c(c(c1)C(=O)O)O)c1cc(C)c(c(c1)C(=O)O)O)C	0.35	0.0
Compound_541	OCN(C(=O)OCCOC)CO	0.33	0.0
Compound_542	CCOCCOCCOC=C	0.83	1.0
Compound_543	CCCCC(COCC(CCCC)CC)CC	0.82	1.0
Compound_544	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.63	1.0
Compound_545	O[C@H]1CCN(C1)C(=O)OC(C)(C)C	0.13	0.0
Compound_546	CCCS(=O)(=O)Cl	0.76	1.0
Compound_547	CC(S(=O)(=O)Cl)C	0.76	1.0
Compound_548	CCCCCCCCCCCCS(=O)(=O)Cl	0.78	1.0
Compound_549	CCCCCCCCCCCCCCCCCCS(=O)(=O)Cl	0.78	1.0
Compound_550	OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)CCOS(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O	0.34	0.0
Compound_551	OC[C@H]1O[C@@H](Oc2ccc3c(c2)oc2c(n3)ccc(=O)c2)[C@@H]([C@H]([C@@H]1O)O)O	0.3	0.0
Compound_552	Oc1nc2ccccc2c2c1cccc2	0.91	1.0
Compound_553	COc1ccc(cc1Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)S(=O)(=O)CCOS(=O)(=O)O	0.57	1.0
Compound_554	O=CNC(CC(C)(C)C)(C)C	0.44	0.0
Compound_555	N#CC(=C)C(=O)OC1CCCCC1	0.64	1.0
Compound_556	FC(=O)c1cc(Cl)c(c(c1F)Cl)F	0.71	1.0
Compound_557	O[C@H]1C[C@H](O[C@@H]1CO[P@](=O)(O[P@](=O)(OP(=O)(O)O)O)O)n1ccc2c1[nH]c(N)nc2=O	0.09	0.0
Compound_558	CSCC=C	0.84	1.0
Compound_559	CSC=CC	0.87	1.0
Compound_560	BrC(C(C)(C)C)C(=O)NC(c1ccccc1)(C)C	0.72	1.0
Compound_561	N#CCCS(=O)(=O)c1ccccc1	0.55	1.0
Compound_562	CCCCCCCCCCCCCCCC(=O)N[C@@H]([C@H](CC)C)C(=O)O	0.12	0.0
Compound_563	OC[C@H]1O[C@@H](Oc2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.2	0.0
Compound_564	O=C(c1cc2ccccc2cc1O)NCCCN1CCOCC1	0.02	0.0
Compound_565	C=CC(=O)Oc1ccc(cc1)C(=O)Oc1ccc(cc1OC)C(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccc(c(c1)OC)OC(=O)c1ccc(cc1)OC(=O)C=C	0.31	0.0
Compound_566	CCCCCCCCCCCCOS(=O)(=O)c1ccc(cc1)C	0.65	1.0
Compound_567	CCCCCCOC(=O)c1c([2H])c([2H])c(c(c1C(=O)OCCCCCC)[2H])[2H]	0.54	1.0
Compound_568	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C(C([2H])([2H])[2H])([2H])[2H]	0.0	0.0
Compound_569	OC(=O)c1cccnc1Nc1cccc(c1C([2H])([2H])[2H])C(F)(F)F	0.12	0.0
Compound_570	O=S1(=O)c2ccccc2c2c1cccc2	0.86	1.0
Compound_571	Clc1cccc(c1)C(=O)c1ccccc1	0.6	1.0
Compound_572	OCCCCCCCBr	0.81	1.0
Compound_573	CCOC(C#C)OCC	0.8	1.0
Compound_574	O=C1CCC2=C3C=C[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@@H]4O)C	0.1	0.0
Compound_575	CC(OC(=O)Oc1ccc(cc1)N(=O)=O)Cl	0.8	1.0
Compound_576	Nc1c(Br)cc(c2c1C(=O)c1ccccc1C2=O)N	0.47	0.0
Compound_577	N#COc1c(C)cc(cc1C)Cc1cc(C)c(c(c1)C)OC#N	0.79	1.0
Compound_578	N#COc1c(C)cc(cc1C)Cc1cc(C)c(c(c1)C)OC#N	0.79	1.0
Compound_579	N#COc1ccc(cc1)Sc1ccc(cc1)OC#N	0.86	1.0
Compound_580	O=CCc1ccccc1C	0.81	1.0
Compound_581	Clc1ncc2c(n1)n(C1CCCC1)c(=O)c(c2C)Br	0.13	0.0
Compound_582	CCCCC(C(=O)Nc1cc(Cl)c(c(c1O)Cl)CC)Oc1ccc(cc1C(CC)(C)C)C(CC)(C)C	0.27	0.0
Compound_583	O=CCCC=CCC1CC=C(C1(C)C)C	0.61	1.0
Compound_584	OCNc1nc(NCO)nc(n1)NCO	0.4	0.0
Compound_585	COC(=O)CCC1=C(CC(=O)OC)C2=Cc3[nH]c(c(c3CCC(=O)OC)CC(=O)OC)C=C3N=C(C=c4[nH]c(=CC1=N2)c(CC(=O)OC)c4CCC(=O)OC)C(=C3CCC(=O)OC)CC(=O)OC	0.22	0.0
Compound_586	N#CSCC(=O)c1ccc(c(c1)O)O	0.63	1.0
Compound_587	CC(C(=O)Cl)Cc1ccc(cc1)F	0.82	1.0
Compound_588	OC(=O)[C@@H](Cc1ccccc1)NC(=O)C	0.11	0.0
Compound_589	CN(Cc1ccccc1Cl)C	0.3	0.0
Compound_590	OC[C@H](N(C(=O)OC(C)(C)C)C)C(=O)O	0.27	0.0
Compound_591	O=C1OC(C(N1N)([2H])[2H])([2H])C(N1CCOCC1)([2H])[2H]	0.08	0.0
Compound_592	CCNc1nc(O)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](O1)CO)O	0.03	0.0
Compound_593	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C	0.11	0.0
Compound_594	O=C(C(NC(=O)C(NC(=O)C(N)C)C)C)NC(C(=O)NC(C(=O)O)C)C	0.2	0.0
Compound_595	N#CC(c1c(Cl)cc(cc1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl	0.14	0.0
Compound_596	CCC(=O)c1ccc(c(c1)N(=O)=O)Br	0.57	1.0
Compound_597	CCOc1ccc(cc1)Cc1cc(ccc1Cl)[C@@H]1O[C@H](SC)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C	0.31	0.0
Compound_598	NNC(=N)c1nccc(c1)c1ccccc1	0.23	0.0
Compound_599	C=CCCCOC(=O)C(N(C(=O)n1cncc1)Cc1ccco1)CC	0.15	0.0
Compound_600	OC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1Nc1ccccc1	0.07	0.0
Compound_601	OCCN(CCS(=O)(=O)O)CCO	0.28	0.0
Compound_602	CCCC(CC(=O)O)O	0.51	1.0
Compound_603	CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)O)C)CCCC(CCCC(C)C)C	0.02	0.0
Compound_604	CSC(=NC#N)SC	0.59	1.0
Compound_605	Clc1nc(NC2CC(C)(C)NC(C2)(C)C)nc(n1)NC1CC(C)(C)NC(C1)(C)C	0.47	0.0
Compound_606	CCCCCCCCCCCCCCCCCCCCCCC=C	0.89	1.0
Compound_607	CC(=O)Oc1ccc(cc1)C(c1ccc(cc1)OC(=O)C)(C)C	0.71	1.0
Compound_608	CCC(C(c1ccccc1)(CC)C)(c1ccccc1)C	0.78	1.0
Compound_609	Br[Zn]C1CCC1	0.86	1.0
Compound_610	O[Si](O)(O)O	0.4	0.0
Compound_611	SCC(=O)OCCCCOC(=O)CS	0.83	1.0
Compound_612	SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)CC	0.64	1.0
Compound_613	SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS	0.65	1.0
Compound_614	O=C(C1CCC(CC1)CN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	0.22	0.0
Compound_615	SCCOC(=O)CCCCC(=O)OCCS	0.8	1.0
Compound_616	CCO[Si](CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC)OCC	0.83	1.0
Compound_617	O=C(OOC(=O)CCCC(=O)O)CCCC(=O)O	0.35	0.0
Compound_618	OCCOc1ccc(cc1)N=Nc1cc(OC)c(cc1C)N=Nc1ccc(cc1)O	0.34	0.0
Compound_619	CN1CCO[Si](C1)(C)C	0.41	0.0
Compound_620	CC(=O)OC1(C)CCC(CC1)C(=C)C	0.47	0.0
Compound_621	O=N(=O)c1ccc(c2c1non2)Cl	0.62	1.0
Compound_622	NCCNCc1ccc(nc1)Cl	0.06	0.0
Compound_623	O=C(Nc1ccccc1)CC(=O)C	0.59	1.0
Compound_624	N/C(=N\C(=N)N)/Nc1ccccc1	0.42	0.0
Compound_625	O=C(Cc1ccccc1)Cc1ccccc1	0.55	1.0
Compound_626	CN(Cc1ccccc1)Cc1ccccc1	0.19	0.0
Compound_627	N=C(Nc1ccccc1)Nc1ccccc1	0.64	1.0
Compound_628	O=C(Nc1ccccc1)Nc1ccccc1	0.71	1.0
Compound_629	S=C(Nc1ccccc1)Nc1ccccc1	0.74	1.0
Compound_630	O=C(Oc1ccccc1)Oc1ccccc1	0.88	1.0
Compound_631	CNCCN(Cc1ccccc1)C	0.15	0.0
Compound_632	CC(COC(=O)Cc1ccccc1)C	0.77	1.0
Compound_633	O=C(Cc1ccccc1)OCc1ccccc1	0.84	1.0
Compound_634	COc1ccc(cc1)COC(=O)Cc1ccccc1	0.74	1.0
Compound_635	CN(Cc1ccccc1)CCN(Cc1ccccc1)C	0.1	0.0
Compound_636	CC(CCOC(=O)Cc1ccccc1)C	0.83	1.0
Compound_637	O=C(Cc1ccccc1)OCCc1ccccc1	0.83	1.0
Compound_638	O=C(Cc1ccccc1)OC/C=C(/CCC=C(C)C)\C	0.86	1.0
Compound_639	COB1OB(OC)OB(O1)OC	0.65	1.0
Compound_640	CCc1cc(CC)cc(c1)CC	0.92	1.0
Compound_641	CCC1NC(CC)NC(N1)CC	0.29	0.0
Compound_642	CCNc1cccc(c1)C	0.75	1.0
Compound_643	CC(=O)Nc1cccc(c1)N	0.6	1.0
Compound_644	CC(=O)Oc1cccc(c1)O	0.74	1.0
Compound_645	CC(=O)Nc1ccc(c(c1)N)O	0.36	0.0
Compound_646	O=C=Nc1ccc(c(c1)Cl)Cl	0.73	1.0
Compound_647	OC(=O)COc1cccc(c1)OCC(=O)O	0.52	1.0
Compound_648	OCCOc1cccc(c1)OCCO	0.63	1.0
Compound_649	OCCNc1cccc(c1)C	0.23	0.0
Compound_650	Cc1cccc(c1)NCS(=O)(=O)O	0.36	0.0
Compound_651	ClCc1ccc(c(c1)C)C	0.81	1.0
Compound_652	ClCc1ccc(c(c1)Cl)Cl	0.7	1.0
Compound_653	NCc1ccc(c(c1)C)C	0.44	0.0
Compound_654	NCc1ccc(c(c1)Cl)Cl	0.56	1.0
Compound_655	COc1ccc(c(c1)C)N	0.95	1.0
Compound_656	COC(CC(OC)OC)OC	0.68	1.0
Compound_657	CCN(CN(CC)CC)CC	0.64	1.0
Compound_658	COc1ccc(c(c1)N)OC	0.74	1.0
Compound_659	CC(C=CC(OC(=O)C)CC(C)C)C	0.68	1.0
Compound_660	CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O	0.22	0.0
Compound_661	OCC(OC(=O)C)COC(=O)C	0.45	0.0
Compound_662	Cc1ccc(c(c1)C)N=Nc1ccc(c(c1)C)N	0.8	1.0
Compound_663	CCC[Al](CCC)CCC	0.89	1.0
Compound_664	CCCC(OC=C)OC=C	0.79	1.0
Compound_665	CCCN(CCC)CCC	0.74	1.0
Compound_666	C=CCN(CC=C)CC=C	0.52	1.0
Compound_667	OCCN(CCO)CCO	0.46	0.0
Compound_668	CCCCCCCCCC(OS(=O)(=O)O)CCCCCCCC(=O)O	0.51	1.0
Compound_669	CC(=O)OC(COC(=O)C)COC(=O)C	0.43	0.0
Compound_670	O1CCN(CC1)Sc1nc2c(s1)cccc2	0.22	0.0
Compound_671	CC1OC(C)CN(C1)Sc1nc2c(s1)cccc2	0.28	0.0
Compound_672	CCCCN(CCO)CCO	0.69	1.0
Compound_673	CCCCCN(CCCCC)CCN(CCCCC)CCCCC	0.62	1.0
Compound_674	CCCCN(CCCC)CCO	0.62	1.0
Compound_675	CCCCN(CCCC)CCCC	0.73	1.0
Compound_676	CCCCN(CCCN)CCCC	0.43	0.0
Compound_677	C=CCOP(OCC=C)OCC=C	0.77	1.0
Compound_678	CCCCOP(OCCCC)OCCCC	0.92	1.0
Compound_679	CCCCCCN(CCCCCC)CCCCCC	0.74	1.0
Compound_680	CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC	0.74	1.0
Compound_681	ClC(=O)C=Cc1ccccc1	0.9	1.0
Compound_682	OC(=O)/C=C\c1ccccc1	0.86	1.0
Compound_683	O=N(=O)C=Cc1ccccc1	0.75	1.0
Compound_684	CC(NCc1ccccc1)C	0.44	0.0
Compound_685	Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C	0.92	1.0
Compound_686	CCOc1ccc(cc1)Nc1ccccc1	0.94	1.0
Compound_687	C[Si]1(C)N[Si](C)(C)N[Si](N[Si](N1)(C)C)(C)C	0.55	1.0
Compound_688	O=N(=O)c1cc(cc(c1Nc1nc(nc(n1)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O	0.39	0.0
Compound_689	O=C1OC[C@H](N1)Cc1ccccc1	0.18	0.0
Compound_690	O=Cc1cc(Cl)cc(c1)Cl	0.91	1.0
Compound_691	CCCCCCCCCCC(O)C	0.64	1.0
Compound_692	CCCCCCCCC(CCC)O	0.64	1.0
Compound_693	CCCCCCCC(CCCC)O	0.64	1.0
Compound_694	CCOC(=O)C(C(=O)OCC)CC(C)C	0.62	1.0
Compound_695	CCNCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N	0.09	0.0
Compound_696	Cc1ccc2c(c1)sc(n2)c1ccc(cc1)N(C)C	0.31	0.0
Compound_697	COCC(OC(=O)/C=C\C(=O)OC(COC)C)C	0.54	1.0
Compound_698	CCn1c2ccc(cc2c2c1cccc2)B1OC(C(O1)(C)C)(C)C	0.32	0.0
Compound_699	NCCCC[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)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)C)CCCCN)CC(C)C)C)C(C)C)CCCCN)C)[C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCSC)C)CO)CCCCN)C)C)C	0.22	0.0
Compound_700	Fc1ccc2c(c1)onc2C1CCN(CC1)C(C(c1c(C)nc2n(c1=O)CCCC2)([2H])[2H])([2H])[2H]	0.05	0.0
Compound_701	C=CCOCC(OCC(OCC(O)C)C)C	0.64	1.0
Compound_702	O[13CH2]C([13CH2]O)O	0.16	0.0
Compound_703	CCO[Si](OCC)(CCCOC1CC(C)(C)NC(C1)(C)C)C	0.26	0.0
Compound_704	OC[C@@H](c1ccccc1)NC(=O)OC(C)(C)C	0.13	0.0
Compound_705	O=C(OC(C)(C)C)N[C@H](c1ccccc1)COS(=O)(=O)C	0.36	0.0
Compound_706	CSc1cc(C)c(c(c1N)SC)N	0.7	1.0
Compound_707	CCCCCCCCCCCCCCCCCCNC(=O)N1CC1C	0.24	0.0
Compound_708	ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C	0.32	0.0
Compound_709	Cl[V](=O)Cl	0.84	1.0
Compound_710	CCCCC(COCCC#N)CC	0.7	1.0
Compound_711	OCC(OCC(OCC(OC)C)C)C	0.79	1.0
Compound_712	CCCCCCCCCCCCCCCCCCN(CCO)CCO	0.64	1.0
Compound_713	ClC(C(Cl)(Cl)Cl)Cl	0.88	1.0
Compound_714	N#Cc1cc(ccc1N=Nc1ccc(cc1)N(Cc1ccccc1)CCC(=O)OCC(=O)C)N(=O)=O	0.28	0.0
Compound_715	C=CCCCCCCCCC(=O)OCCC(C)C	0.83	1.0
Compound_716	CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)C1CCCC1	0.05	0.0
Compound_717	CCCCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCCCC	0.73	1.0
Compound_718	Nc1ccc2c(c1)S(=O)(=O)c1c(C2)ccc(c1)N	0.3	0.0
Compound_719	CCO[Si](CCC1CCC2C(C1)O2)(OCC)OCC	0.7	1.0
Compound_720	CN([Si](C)(C)C)C(=O)N([Si](C)(C)C)C	0.63	1.0
Compound_721	ClNC(C)(C)C	0.52	1.0
Compound_722	COc1cc(C)c(c(c1C)C)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N	0.16	0.0
Compound_723	COC(=O)C(=CN(C)C)n1nncc1	0.32	0.0
Compound_724	O=CCO[Si](C(C)(C)C)(C)C	0.69	1.0
Compound_725	CNc1ccc(cc1C(=O)c1ccccc1)Cl	0.77	1.0
Compound_726	COCCN1CCOCC1	0.23	0.0
Compound_727	CC(NSc1nc2c(s1)cccc2)C	0.5	0.0
Compound_728	CCCCCCCCCCCCCCCCCCOC(=O)CS	0.8	1.0
Compound_729	CCCCCCCCCCCCSCC(=O)N	0.46	0.0
Compound_730	CCCCCCCCCCCCCCCCCC(=O)NCCNCCNC(=O)CCCCCCCCCCCCCCCCC	0.22	0.0
Compound_731	Fc1cc2ncccc2c(c1Br)F	0.87	1.0
Compound_732	CCOCC(OCC)C	0.77	1.0
Compound_733	N#CCCOP(N(C(C)C)C(C)C)O[C@H]1C[C@@H](O[C@@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)n1ccc(nc1=O)NC(=O)c1ccccc1	0.08	0.0
Compound_734	COCCc1nc(CCOC)c(c(c1N=Nc1cc(C)c(cc1C)N=Nc1ccc(cc1)C(=O)NCCCOCCOc1ccccc1)C)C#N	0.07	0.0
Compound_735	O=C1C[C@@]2(C)[C@H]([C@H]3[C@H]1[C@@]1(C)CCC4(C[C@@]51[C@H](C3)O5)OCCO4)CC[C@]2(O)C1(C)OCCO1	0.32	0.0
Compound_736	N#CC(C(=O)N)(Br)Br	0.82	1.0
Compound_737	OCCO[Si](C(C)(C)C)(C)C	0.73	1.0
Compound_738	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CC1CCCO1	0.16	0.0
Compound_739	COC[C@@H]([C@@H]([C@@H](C(=O)NCC[C@@H](c1occ(n1)/C=C/C[C@@H]1O[C@]2(C[C@H]([C@@H]1C)O)O[C@@H]([C@@H](C2(C)C)OP(=O)(O)O)[C@H](C[C@@H]([C@@H]([C@@H]([C@@H](/C=C(/C(=C/C=C/C(=C\C#N)/C)/C)\C)C)O)C)O)OC)C)O)O)N(C)C	0.08	0.0
Compound_740	COC1(C)CC2CC1C1C2C(=CC1)C	0.33	0.0
Compound_741	CCC=CCC=CCC=CCCCCCCCC(=O)O	0.03	0.0
Compound_742	BrCCCCC(=O)C	0.83	1.0
Compound_743	ClCCCCC(=O)C	0.82	1.0
Compound_744	CCc1cnc(c(c1)C(=O)O)C(=O)O	0.35	0.0
Compound_745	Cc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cccc1	0.28	0.0
Compound_746	OCCN(c1ccc(c(c1)N(=O)=O)NC)C	0.18	0.0
Compound_747	Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C	0.11	0.0
Compound_748	CC#CCCO	0.92	1.0
Compound_749	OC1(OC(c2c1cccc2)(C)C)c1ccccc1	0.77	1.0
Compound_750	SCc1cc(C)c(cc1CS)C	0.69	1.0
Compound_751	O[C@@H]1[C@@H](O[C@H]([C@H]([C@H]1O)O)C)Oc1ccc(cc1)N(=O)=O	0.4	0.0
Compound_752	COCCOC(=O)/C=C\C(=O)OCCOC	0.79	1.0
Compound_753	C/C=C/C(=O)C(CC)C	0.84	1.0
Compound_754	CCCCCCCCCCCC(=O)OC(C)C	0.75	1.0
Compound_755	CCCCCCCC/C=C\CCCCCCCC(=O)OCCOCCOCCO	0.77	1.0
Compound_756	NC(c1ccc(cc1)Cl)C(=O)N	0.36	0.0
Compound_757	OC[C@H]1O[C@@H](Oc2cc(C)c3c(c2)CC[C@@](O3)(C)CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.31	0.0
Compound_758	CC(=O)OC1(C)CCC(=C(C)C)CC1	0.48	0.0
Compound_759	C[C@@H](CCC/C(=C/COC(=O)C)/C)CCC[C@@H](CCCC(C)C)C	0.91	1.0
Compound_760	OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](CC3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.41	0.0
Compound_761	N#C/C(=C(\CC)/C)/C(=O)OC	0.63	1.0
Compound_762	CCC(CC(=O)O)O	0.46	0.0
Compound_763	COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl	0.02	0.0
Compound_764	CCN(c1ccc(c(c1)C)N=C1C=C(NC(=O)C)C(=O)C(=C1C)Cl)CC	0.39	0.0
Compound_765	C[C@@H]1OC(=O)C[C@@H](NC(=O)[C@@H](Cc2c(Br)[nH]c3c2cccc3)N(C)C(=O)[C@@H](NC(=O)[C@H](C/C(=C/[C@@H](C1)C)/C)C)C)c1ccc(cc1)O	0.16	0.0
Compound_766	Cl[C@H]1[C@H]2O[C@H]2[C@H]2[C@@H]1[C@@]1(Cl)C(=C([C@@]2(C1(Cl)Cl)Cl)Cl)Cl	0.31	0.0
Compound_767	O=C(N([Si](C)(C)C)c1ccccc1)N[Si](C)(C)C	0.85	1.0
Compound_768	Cl[Co](Cl)Cl	0.92	1.0
Compound_769	Cl[Mo](Cl)(Cl)(Cl)Cl	0.91	1.0
Compound_770	O=C(N[C@@H](c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2	0.24	0.0
Compound_771	CN1CCC(=CC1)c1ccccc1C	0.07	0.0
Compound_772	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.47	0.0
Compound_773	CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO	0.45	0.0
Compound_774	Cl[Si](CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)Cl	0.76	1.0
Compound_775	O=C1CC[C@@H]2[C@]34[C@H]1Oc1c3c(C[C@H]2N(C(C4([2H])[2H])[2H])C([2H])([2H])[2H])ccc1O	0.07	0.0
Compound_776	C=CCn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C	0.13	0.0
Compound_777	CC(CC(OC(=O)C)CC(C)C)C	0.71	1.0
Compound_778	C/C=C/1\[C@H]2C=C(C[C@]1(N)c1c(C2)[nH]c(=O)cc1)C	0.29	0.0
Compound_779	CCCCN(C(=S)SCSC(=S)N(CCCC)CCCC)CCCC	0.82	1.0
Compound_780	OC[C@H]1OC(O)[C@@H]([C@H]([C@H]1O)O)O	0.43	0.0
Compound_781	O[C@@H]1COC([C@@H]([C@@H]1O)O)O	0.35	0.0
Compound_782	NCCC[C@H](C(=O)N[C@@H]1Cc2ccc(cc2)OC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)[C@@H](O)C)CCC(=O)O)C)CCC2)CCC(=O)N)[C@@H](CC)C)NC(=O)[C@@H](NC(=O)CC(CCCCCCCCCCCCC)O)CCC(=O)O	0.11	0.0
Compound_783	COC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C	0.52	1.0
Compound_784	COCCOC(=O)CC#N	0.63	1.0
Compound_785	C=CCc1c(O)c(cc(c1O)C(=O)c1ccccc1)C(=O)c1ccccc1	0.85	1.0
Compound_786	CCOC(=O)C(C1CCCCCCCCCCC1)C	0.84	1.0
Compound_787	Oc1ccccc1c1nc(=O)c2c([nH]1)cccc2	0.1	0.0
Compound_788	C=CCOC(=O)c1ccc(cc1)C(=O)OCC=C	0.77	1.0
Compound_789	COc1c(nccc1OC)CSc1nc2c([nH]1)ccc(c2)OC(F)F	0.19	0.0
Compound_790	COc1c(OC)ccnc1CS(=O)c1nc2c([nH]1)ccc(c2)OC(F)F	0.11	0.0
Compound_791	COc1cc(C=CC(=O)Cl)cc(c1OC)OC	0.56	1.0
Compound_792	FC(C(Oc1cc(Cl)ccc1Cl)(F)F)C(F)(F)F	0.75	1.0
Compound_793	COP(=O)(SC)N	0.73	1.0
Compound_794	COC(=O)c1sc(cc1N(C(=O)[C@@H]1CC[C@H](CC1)C)C1CCC2(CC1)OCCO2)I	0.22	0.0
Compound_795	O=C(c1ccccc1N)Oc1ccccc1	0.59	1.0
Compound_796	Cl/C=C/C(F)(F)F	0.74	1.0
Compound_797	CC(N(P(N(C(C)C)C(C)C)OCCC#N)C(C)C)C	0.51	1.0
Compound_798	CN([Si](c1ccccc1)(c1ccccc1)N(C)C)C	0.71	1.0
Compound_799	O[C@H]1C[C@H]2C[C@@H]1[C@H]1[C@@H]2CCC1	0.63	1.0
Compound_800	O[C@@H]1C[C@@H]2C[C@H]1[C@H]1[C@@H]2CCC1	0.63	1.0
Compound_801	CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)OCC	0.66	1.0
Compound_802	CCCCC[C@@H]1CC[C@H](CC1)OC(=O)[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)CCC	0.65	1.0
Compound_803	CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)c1ccc(cc1F)[C@@H]1CC[C@H](CC1)CCC	0.87	1.0
Compound_804	CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)OC	0.49	0.0
Compound_805	CCCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@H](CC1)C=C	0.75	1.0
Compound_806	COc1cc(OC)cc(c1)N	0.69	1.0
Compound_807	O[C@H](C(C)(C)C)[C@@H](n1ncnc1)Cc1ccc(cc1)Cl	0.94	1.0
Compound_808	CCC(CCCC(Cl)(C)C)C	0.79	1.0
Compound_809	N[C@H](C(=O)O)CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1	0.1	0.0
Compound_810	O=C1CC(C)(C)CC2(C1O2)C	0.51	1.0
Compound_811	CCCCCCCC(=O)OCc1ccccc1	0.87	1.0
Compound_812	CC[C@H](N1CCCC1=O)C(=O)N	0.63	1.0
Compound_813	ClCCCC(=O)N[C@H](C(=O)N)CC	0.26	0.0
Compound_814	CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCO)CCO	0.44	0.0
Compound_815	CN(C=Nc1ccccc1C)C	0.56	1.0
Compound_816	CCCCCCCCC=CCCCCCCCC(=O)NCCNCCOC(=O)CCCCCCCC=CCCCCCCCC	0.18	0.0
Compound_817	CCCCCCCCC=CCCCCCCCC(=O)OCCN1CCN=C1CCCCCCCC=CCCCCCCCC	0.24	0.0
Compound_818	OC1CC(OC1COP(=O)(OP(=O)(O)O)O)n1cnc2c1[nH]c(N)nc2=O	0.07	0.0
Compound_819	C[C@H]1CC[C@H]2C[C@@H]1C2(C)C	0.63	1.0
Compound_820	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(OP(=O)(OP(=O)(O)O)O)O)n1ccc(=O)[nH]c1=O	0.11	0.0
Compound_821	CCCCCCCCCCCCOC(=O)/C=C/C(=O)O	0.65	1.0
Compound_822	OCCOC(=O)CCC(=O)OCCO	0.66	1.0
Compound_823	O=S1(=O)Cc2c(O1)cccc2	0.64	1.0
Compound_824	CO[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@@H]([C@H]1O)O)O	0.52	1.0
Compound_825	O[Al](Cl)O	0.45	0.0
Compound_826	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.36	0.0
Compound_827	COC(=O)N[C@H](C(=O)N[C@H]([C@H](CN(Cc1ccc(cc1)c1ccccn1)NC(=O)[C@H](C(C)(C)C)NC(=O)OCc1ccccc1)O)Cc1ccccc1)C(C)(C)C	0.12	0.0
Compound_828	O=C(N[C@@H](C(C)(C)C)C(=O)NNCc1ccc(cc1)c1ccccn1)OCc1ccccc1	0.1	0.0
Compound_829	C([2H])(C(O)([2H])[2H])(OC(C(O)([2H])[2H])([2H])[2H])[2H]	0.99	1.0
Compound_830	CCOC(=O)c1ccc(cc1)N(C)C	0.75	1.0
Compound_831	CCOC(=O)c1ccc(cc1)N(CC)CC	0.73	1.0
Compound_832	CCCCCCCCCCCCCCCCCC(=O)OCCN	0.37	0.0
Compound_833	CCCCCCCCCCC(CC)O	0.64	1.0
Compound_834	CCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.82	1.0
Compound_835	CN(C(=O)Nc1cccc(c1Cl)Cl)C	0.93	1.0
Compound_836	OCCOC(=O)N(CO)CO	0.22	0.0
Compound_837	OC(=O)c1cc(Nc2ccccc2Cl)c(cc1Nc1ccccc1Cl)C(=O)O	0.15	0.0
Compound_838	OC(=O)c1cc(Nc2ccc(cc2)C)c(cc1Nc1ccc(cc1)C)C(=O)O	0.14	0.0
Compound_839	OC1CC(C(O1)COP(=O)(O)O)O	0.44	0.0
Compound_840	CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)CO	0.18	0.0
Compound_841	CCCCCCCCCCC(CNCCO)O	0.39	0.0
Compound_842	O=C(Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Nc1ccccc1)NC1CCCCC1	0.49	0.0
Compound_843	Br[Au](Br)Br	0.89	1.0
Compound_844	Cl[Au]	0.93	1.0
Compound_845	I[Au]	0.9	1.0
Compound_846	BrB(Br)Br	0.9	1.0
Compound_847	ClB(Cl)Cl	0.92	1.0
Compound_848	OP(O)O	0.47	0.0
Compound_849	I[Sn]I	0.88	1.0
Compound_850	ClCCCCI	0.75	1.0
Compound_851	ClCCCCC#C	0.84	1.0
Compound_852	CCCCCCCC(O)(C)C	0.48	0.0
Compound_853	CC(=O)c1ccc(cc1)S(=O)(=O)C	0.72	1.0
Compound_854	CNC(=O)c1ccc(cc1F)c1cnc2n(n1)c(cn2)Cc1ccc2c(c1)cccn2	0.04	0.0
Compound_855	CCOC(n1ncc(c1)B1OC(C(O1)(C)C)(C)C)C	0.43	0.0
Compound_856	CCCCCCCCCCCC(=O)OCC(C=O)(C)C	0.62	1.0
Compound_857	CC(CNC1CCCCC1)O	0.2	0.0
Compound_858	OC(=O)CNc1ccccc1	0.12	0.0
Compound_859	CC(=NNc1ccccc1)C	0.59	1.0
Compound_860	NC(=O)NNc1ccccc1	0.48	0.0
Compound_861	OC(=O)CSc1ccccc1	0.74	1.0
Compound_862	CC(CCc1ccccc1)(O)C	0.69	1.0
Compound_863	OS(=O)(=O)CNc1ccccc1	0.36	0.0
Compound_864	CC(=O)OC(CCc1ccccc1)(C)C	0.69	1.0
Compound_865	CCCCC(CCC(O)C)CC	0.64	1.0
Compound_866	CCCCC(COC(=O)C)CC	0.83	1.0
Compound_867	CCCCC(COC(=O)C=C)CC	0.85	1.0
Compound_868	COc1ccc(cc1)C=CC(=O)C(C)C	0.6	1.0
Compound_869	Oc1ccc(cc1)NCc1ccccc1	0.84	1.0
Compound_870	Oc1ccc(cc1)OCc1ccccc1	0.96	1.0
Compound_871	Clc1ccc(cc1)SCc1ccc(cc1)Cl	0.66	1.0
Compound_872	Nc1ccc(cc1)N=Nc1ccc(cc1)O	0.8	1.0
Compound_873	Cc1ccc(cc1)SSc1ccc(cc1)C	0.74	1.0
Compound_874	CCCCC(CCC(CC(C)C)O)CC	0.6	1.0
Compound_875	CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC	0.32	0.0
Compound_876	CCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCC)CC)CC	0.32	0.0
Compound_877	COC(=O)CCc1ccccc1	0.86	1.0
Compound_878	COC(=O)C=Cc1ccccc1	0.8	1.0
Compound_879	CCC(=O)O[Hg]c1ccccc1	0.9	1.0
Compound_880	CC(C(=O)OCc1ccccc1)C	0.79	1.0
Compound_881	c1ccc(cc1)CCc1ccccc1	0.87	1.0
Compound_882	c1ccc(cc1)/C=C/c1ccccc1	0.78	1.0
Compound_883	c1ccc(cc1)C=Cc1ccncc1	0.9	1.0
Compound_884	c1ccc(cc1)NCc1ccccc1	0.75	1.0
Compound_885	c1ccc(cc1)N=Nc1ccccc1	0.87	1.0
Compound_886	O1CCN(CC1)SSN1CCOCC1	0.24	0.0
Compound_887	CCOC(=O)C=Cc1ccccc1	0.89	1.0
Compound_888	CCCC(=O)OCc1ccccc1	0.9	1.0
Compound_889	CC(CC(=O)OCc1ccccc1)C	0.77	1.0
Compound_890	O=C(C=Cc1ccccc1)OCc1ccccc1	0.8	1.0
Compound_891	O=C(OCc1ccccc1)CCC(=O)OCc1ccccc1	0.88	1.0
Compound_892	CCCCC(COC=C)CC	0.8	1.0
Compound_893	CC(=O)OCCc1ccccc1	0.9	1.0
Compound_894	OC(=O)CSCc1ccccc1	0.62	1.0
Compound_895	OS(=O)(=O)CCNC1CCCCC1	0.19	0.0
Compound_896	O=C(C(C)C)OCCc1ccccc1	0.87	1.0
Compound_897	N(Cc1ccccc1)Cc1ccccc1	0.56	1.0
Compound_898	O(Cc1ccccc1)Cc1ccccc1	0.74	1.0
Compound_899	CCCC(=O)OCCc1ccccc1	0.9	1.0
Compound_900	O=C(C=Cc1ccccc1)OCCc1ccccc1	0.8	1.0
Compound_901	CC(=O)OCC=Cc1ccccc1	0.85	1.0
Compound_902	CN(CCNCc1ccccc1)C	0.13	0.0
Compound_903	CCC(=O)OCC=Cc1ccccc1	0.81	1.0
Compound_904	O=C(C(C)C)OCCCc1ccccc1	0.87	1.0
Compound_905	CC(C(=O)OCC=Cc1ccccc1)C	0.77	1.0
Compound_906	CC(C(=O)OCCOc1ccccc1)C	0.68	1.0
Compound_907	CCCC(=O)OCC=Cc1ccccc1	0.85	1.0
Compound_908	BrCCc1ccccc1	0.79	1.0
Compound_909	BrC=Cc1ccccc1	0.95	1.0
Compound_910	CCCc1ccccc1	0.79	1.0
Compound_911	CNCc1ccccc1	0.47	0.0
Compound_912	CCNc1ccccc1	0.78	1.0
Compound_913	O=CNc1ccccc1	0.9	1.0
Compound_914	O=C=Nc1ccccc1	0.8	1.0
Compound_915	S=C=Nc1ccccc1	0.8	1.0
Compound_916	CCOc1ccccc1	0.89	1.0
Compound_917	OCCc1ccccn1	0.41	0.0
Compound_918	CCOC1CCC=CO1	0.78	1.0
Compound_919	OCCN1CCNCC1	0.13	0.0
Compound_920	CC(=O)CC1CCCCC1	0.84	1.0
Compound_921	CC(=O)Cc1ccccc1	0.89	1.0
Compound_922	ClC(=O)Cc1ccccc1	0.89	1.0
Compound_923	NC(=O)Cc1ccccc1	0.45	0.0
Compound_924	OC(=O)Cc1ccccc1	0.73	1.0
Compound_925	CN(Cc1ccccc1)C	0.15	0.0
Compound_926	CC(=O)Nc1ccccc1	0.94	1.0
Compound_927	NC(=S)Nc1ccccc1	0.62	1.0
Compound_928	CN(Cc1ccc(cc1)O)C	0.14	0.0
Compound_929	CC(=O)Nc1ccc(cc1)Br	0.94	1.0
Compound_930	CC(=O)Nc1ccc(cc1)C	0.94	1.0
Compound_931	CC(=O)Nc1ccc(cc1)O	0.79	1.0
Compound_932	O=C(C(=O)O)Nc1ccc(cc1)N	0.16	0.0
Compound_933	O=C(C(C)C)Oc1ccc(cc1)C	0.81	1.0
Compound_934	OC(=O)C(=O)Nc1ccc(cc1)N(=O)=O	0.5	0.0
Compound_935	O=CC(Cc1ccc(cc1)C(C)C)C	0.86	1.0
Compound_936	CCCCCCC(Nc1ccc(cc1)NC(CCCCCC)C)C	0.3	0.0
Compound_937	CCCCCCCCCCCC(=O)Nc1ccc(cc1)O	0.36	0.0
Compound_938	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)O	0.36	0.0
Compound_939	OC(=O)CCSC(c1ccccc1)SCCC(=O)O	0.47	0.0
Compound_940	FC(C(Oc1cc(Cl)c(cc1Cl)N)(F)F)C(F)(F)F	0.77	1.0
Compound_941	O=S(=O)(c1ccccc1)N1CC1	0.34	0.0
Compound_942	CCOC(=O)/C=C(/C(=O)OCC)\Cl	0.65	1.0
Compound_943	Cc1ccc(c(c1)C(=O)N1CCN(CC[C@H]1C)c1oc2c(n1)cc(cc2)Cl)n1nccn1	0.08	0.0
Compound_944	O[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNCc1ccccc1	0.11	0.0
Compound_945	Cc1ccc(cc1)S(=O)(=O)Nc1cccc2c1nccc2	0.26	0.0
Compound_946	CCOC(=O)CCNc1ccccn1	0.2	0.0
Compound_947	CCCCCCOCC(CO)O	0.5	0.0
Compound_948	CCCCCCCOCC(CO)O	0.5	0.0
Compound_949	OCC(COC1CCCCC1)O	0.46	0.0
Compound_950	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.63	1.0
Compound_951	Cc1cc(ccc1C=NN(c1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1	0.36	0.0
Compound_952	CCc1ccc(cc1)c1ccc(c(c1)F)c1ccc(cc1)CO	0.71	1.0
Compound_953	C=C[C@@](/C=C/c1ccc(cc1)O)(CCC=C(C)C)C	0.62	1.0
Compound_954	CNC(=O)Oc1ccccc1O	0.53	1.0
Compound_955	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.92	1.0
Compound_956	Nc1nc(nn1P(=O)(N(C)C)N(C)C)c1ccccc1	0.43	0.0
Compound_957	Cc1ccc(cc1)P(c1ccccc1)c1ccccc1	0.83	1.0
Compound_958	Nc1nc(Cl)c2c(n1)nc[nH]2	0.46	0.0
Compound_959	ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC	0.54	1.0
Compound_960	CCOC(=O)c1nn(c(n1)C(Cl)(Cl)Cl)c1ccc(cc1Cl)Cl	0.47	0.0
Compound_961	CCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.51	1.0
Compound_962	OC(=O)c1ccc(c(c1)N)C(=O)O	0.15	0.0
Compound_963	SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)C	0.66	1.0
Compound_964	COc1ccc(cc1O)/C=C/1\COc2c(C1=O)cc(cc2)C	0.76	1.0
Compound_965	CCOC(=O)NC(=S)OCC(C)C	0.63	1.0
Compound_966	OCc1cc(C#N)ccc1C(c1ccc(cc1)F)(CCCN(C)C)O	0.19	0.0
Compound_967	O=C1CCCC=C1O	0.6	1.0
Compound_968	O=C(c1ccc(cc1)OCCCCc1ccccc1)Nc1cccc2c1oc(cc2=O)c1[nH]nnn1	0.1	0.0
Compound_969	CC1=Cc2c(OC31C=Cc1c(O3)ccc3c1cccc3)ccc1c2cccc1	0.7	1.0
Compound_970	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(nc1=O)N)O)n1cnc2c1ncnc2N	0.09	0.0
Compound_971	Oc1c(nc2c(c1Br)cccc2)C1C(=O)c2c(C1=O)cccc2	0.45	0.0
Compound_972	CC(=S)Nc1cccc2c1cccc2	0.84	1.0
Compound_973	O=C(NCCSC(=O)CCCC(=O)O)CCNC(=O)C(C(COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O	0.05	0.0
Compound_974	O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1ccc(nc1=O)N	0.16	0.0
Compound_975	Clc1ncc(cn1)N(=O)=O	0.55	1.0
Compound_976	OC(=O)[C@H]1NC[C@@H](C1)C1CCCCC1	0.19	0.0
Compound_977	CC(=O)Nc1ccc(c(c1)C)C(=O)O	0.37	0.0
Compound_978	O=C1NC(OC1c1ccccc1)c1ccccc1	0.37	0.0
Compound_979	CC(C=CC(=O)O)C	0.73	1.0
Compound_980	O=C(N[C@H](C(=O)O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1)OCC1c2ccccc2c2c1cccc2	0.11	0.0
Compound_981	OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N)CC(=O)N)CC(=O)O)CC(=O)N)CCC(=O)O)CCC(=O)O)Cc1ccccc1	0.02	0.0
Compound_982	CCCO[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C	0.58	1.0
Compound_983	OC[C@H]([C@H]([C@@H](C=O)O)O)O	0.3	0.0
Compound_984	ClBCl	0.9	1.0
Compound_985	OC(=O)[C@H](O)C	0.22	0.0
Compound_986	CCCC(CC(CC)C)COC(=O)c1ccccc1C(=O)OCC(CC(CC)C)CCC	0.93	1.0
Compound_987	O=c1oc(=O)n(c2c1cccc2)C	0.22	0.0
Compound_988	CC(CC(C(=O)NC(C(=O)O)CC(C)C)NC(=O)C(CC(C)C)N)C	0.13	0.0
Compound_989	CC(Oc1cc(C2CCNCC2)c(cc1Nc1ncc(c(n1)Nc1ccccc1S(=O)(=O)C(C)C)Cl)C)C	0.06	0.0
Compound_990	Clc1cc(Cl)c(c(c1)c1nc(=O)c2c([nH]1)cccc2)O	0.12	0.0
Compound_991	CN1C(=O)C[C@H](NC1=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1[nH]cnc1	0.08	0.0
Compound_992	OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.09	0.0
Compound_993	CCOC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CCCCNC(=O)C(F)(F)F)CCc1ccccc1	0.07	0.0
Compound_994	Clc1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.32	0.0
Compound_995	CCOC(=O)c1cc(F)c(cc1Cl)Cl	0.78	1.0
Compound_996	CCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.64	1.0