Index	SMILES	Probability	Label
Compound_1	C1CNCCO1	0.36	0.0
Compound_2	OC(=O)CC1C[C@H]2C[C@@H]1CC2	0.51	1.0
Compound_3	OC(=O)c1ccc(c(c1)Br)F	0.77	1.0
Compound_4	CCC(=O)Cc1ccccc1	0.87	1.0
Compound_5	N[C@H](C(=O)O)Cc1cnc[nH]1	0.16	0.0
Compound_6	CCOP1OCC(CO1)(C)C	0.75	1.0
Compound_7	O=c1ccc(=O)[nH][nH]1	0.53	1.0
Compound_8	O=[13C]1N[13C](=O)N([13CH2]1)N=Cc1ccccc1N(=O)=O	0.07	0.0
Compound_9	Brc1ccc2c(c1)cc[nH]2	0.92	1.0
Compound_10	COc1ccc(c2c1cccc2)OC	0.78	1.0
Compound_11	c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.95	1.0
Compound_12	CCCCCOC(OCCCCC)(C)C	0.73	1.0
Compound_13	CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.8	1.0
Compound_14	OCCN1CCN(CC1)CCCN1c2ccccc2S(=O)c2c1cc(Cl)cc2	0.04	0.0
Compound_15	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.33	0.0
Compound_16	COC(=O)c1c(Cl)nn(c1S(=O)(=O)N)C	0.29	0.0
Compound_17	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_18	O=C(N1CCC[C@H]1c1ncc([nH]1)Br)OC(C)(C)C	0.18	0.0
Compound_19	COc1ccc(cc1N)S(=O)(=O)CCOS(=O)(=O)O	0.48	0.0
Compound_20	O=Cc1ccccc1S(=O)(=O)O	0.46	0.0
Compound_21	c1ccc(cc1)c1cccnc1	0.89	1.0
Compound_22	c1ccc(cc1)c1ccccn1	0.9	1.0
Compound_23	[O-]c1c(cc(cc1c1ccccc1)[n+]1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1	0.47	0.0
Compound_24	CC(c1ccccc1)(c1ccc(cc1)Nc1ccc(cc1)C(c1ccccc1)(C)C)C	0.76	1.0
Compound_25	OC(=O)C1NCCN(C1)CCCP(=O)(O)O	0.12	0.0
Compound_26	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O	0.97	1.0
Compound_27	CCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_28	CCCCCCCCCc1ccc(cc1)O	0.91	1.0
Compound_29	OC(=O)c1ccc(cc1)C(C)(C)C	0.91	1.0
Compound_30	CCCCCCC(C(=O)O)(C)C	0.67	1.0
Compound_31	N[13c]1[13cH][13cH][13cH][13cH][13cH]1	0.94	1.0
Compound_32	C(=C(\[13C](=O)O)/[2H])(\[2H])/[13C](=O)O	0.31	0.0
Compound_33	CC(=O)O	0.8	1.0
Compound_34	CCOC(=O)C1CC(C(=O)C1=O)C(=O)OCC	0.46	0.0
Compound_35	OCCN(C(=O)c1cc2ccccc2cc1O)CCO	0.13	0.0
Compound_36	CCCC(=O)c1ccc(cc1)O	0.98	1.0
Compound_37	CCCCC(=O)c1ccccc1	0.76	1.0
Compound_38	CC(=O)Nc1ccc(cc1Br)F	0.81	1.0
Compound_39	COc1cc(ccc1Cl)N(=O)=O	0.81	1.0
Compound_40	CC(=O)c1ccc(cc1)C(=O)C	0.71	1.0
Compound_41	O=CC(Cc1ccccc1)(C)C	0.97	1.0
Compound_42	C[Si]1(C)N[Si](C)(C)N[Si](N1)(C)C	0.52	1.0
Compound_43	NC(=NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](CCCN=C(N)N)N)N	0.09	0.0
Compound_44	C1CN[C@@H](C1)c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1	0.15	0.0
Compound_45	CCCCCCCCCCC(C#C)(O)C	0.56	1.0
Compound_46	C1=CC2C(C1)C1C=CC2C1	0.86	1.0
Compound_47	CC(=C)C1=NCCO1	0.35	0.0
Compound_48	Oc1ccc(cc1)C[C@@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N)CC(C)C)Cc1ccccc1)C)N	0.12	0.0
Compound_49	O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CCC(=C1)C(=O)N)COP(=O)(OP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O	0.04	0.0
Compound_50	NC(=NCCC[C@@H](C(=O)Nc1ccc2c(c1)cccc2)NC(=O)[C@H](Cc1ccccc1)N)N	0.13	0.0
Compound_51	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.41	0.0
Compound_52	CCCC(=O)OC(Cc1ccccc1)(C)C	0.69	1.0
Compound_53	CCOC(=O)CCC1CCCCC1	0.89	1.0
Compound_54	CCCC=CCOC(=O)C	0.87	1.0
Compound_55	CCC=CCCOC(=O)C(CC)C	0.83	1.0
Compound_56	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCC/C=C\CCCCCCCC	0.33	0.0
Compound_57	OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)O)O)O)O)O)O	0.06	0.0
Compound_58	NCC(=O)N[C@H](C(=O)Nc1cc(OC)c2c(c1)cccc2)CCCN=C(N)N	0.06	0.0
Compound_59	OCCCCCCOC(=O)C=C	0.36	0.0
Compound_60	CCC(C(=O)O)(CO)CO	0.6	1.0
Compound_61	CN(C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N(C)C)C	0.54	1.0
Compound_62	O=[Si]	0.81	1.0
Compound_63	NCCCC[C@@H](C(=O)O)N	0.08	0.0
Compound_64	OCC1OC2SC(=NCC)NC2C(C1O)O	0.15	0.0
Compound_65	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.01	0.0
Compound_66	OC(=O)c1cn2[C@@H](C)COc3c2c(c1=O)cc(c3F)F	0.19	0.0
Compound_67	N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[n+]1ccccc1	0.03	0.0
Compound_68	OCCc1ccc(cc1)C(C)C	0.68	1.0
Compound_69	Cl[La](Cl)Cl	0.92	1.0
Compound_70	ON(=O)=O	0.61	1.0
Compound_71	OS(=O)(=O)O	0.4	0.0
Compound_72	Cl[Lu](Cl)Cl	0.92	1.0
Compound_73	ON(=O)=O	0.61	1.0
Compound_74	CC(OC(=O)/C=C\C(=O)OC(C)C)C	0.39	0.0
Compound_75	CCCCCOC(=O)/C=C\C(=O)OCCCCC	0.61	1.0
Compound_76	CC(COC(=O)/C=C\C(=O)O)O	0.55	1.0
Compound_77	ON(=O)=O	0.61	1.0
Compound_78	O[Si](=O)O	0.44	0.0
Compound_79	O	0.89	1.0
Compound_80	OC[C@H]1NC[C@H]([C@@H]1O)O	0.12	0.0
Compound_81	O[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@@H](Cc1ccccc1)N	0.06	0.0
Compound_82	CC1OB2OC(CN(C1)CC(O2)C)C	0.35	0.0
Compound_83	c1ccc(cc1)NC(=Nc1ccccc1)Nc1ccccc1	0.64	1.0
Compound_84	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.92	1.0
Compound_85	Clc1nc(nc(n1)Cl)Nc1ccccc1Cl	0.66	1.0
Compound_86	OCCN(Cc1ccccc1)Cc1ccccc1	0.15	0.0
Compound_87	OCCN(CC(CCCC)CC)CC(CCCC)CC	0.54	1.0
Compound_88	Nc1cccc(c1)NC(=O)C(=O)O	0.12	0.0
Compound_89	OC(=O)C(Oc1cccc(c1)Cl)C	0.82	1.0
Compound_90	CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O	0.51	1.0
Compound_91	Nc1cccc(c1)NC(=O)c1cccc(c1)N	0.66	1.0
Compound_92	Nc1ccc(cc1Cl)Cc1ccc(c(c1)Cl)N	0.95	1.0
Compound_93	O=C1C=CC(=Nc2ccc(c(c2)C)N)C=C1	0.72	1.0
Compound_94	COc1cccc(c1)Nc1ccccc1	0.83	1.0
Compound_95	Oc1cccc(c1)Nc1ccccc1	0.66	1.0
Compound_96	O=C(Nc1ccc(c(c1)Cl)Cl)Nc1ccc(cc1)Cl	0.74	1.0
Compound_97	N#CC(=CS(=O)(=O)c1ccccc1)Cl	0.6	1.0
Compound_98	O=C(c1cccc(c1)N(=O)=O)Nc1cccc(c1)N(=O)=O	0.74	1.0
Compound_99	O=NN1CN2CN(C1)CN(C2)N=O	0.44	0.0
Compound_100	C[n+]1cccc(c1)OC(=O)N(C)C	0.14	0.0
Compound_101	ClCC#CCOC(=O)Nc1cccc(c1)Cl	0.53	1.0
Compound_102	OC[C@H](c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_103	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_104	C=CCOc1nc(OCC=C)nc(n1)OCC=C	0.5	0.0
Compound_105	ClN=C1C=C(Cl)C(=O)C(=C1)Cl	0.63	1.0
Compound_106	O=CC(=Cc1ccccc1)C	0.85	1.0
Compound_107	COC(=O)Cc1ccccc1	0.85	1.0
Compound_108	CN(C(=O)Nc1ccccc1)C	0.83	1.0
Compound_109	O=C(C(=C)C)OC1CCCCC1	0.72	1.0
Compound_110	COC(Cc1ccccc1)OC	0.8	1.0
Compound_111	C1COC(O1)Cc1ccccc1	0.79	1.0
Compound_112	Nc1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)O	0.84	1.0
Compound_113	Nc1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)O	0.14	0.0
Compound_114	COc1cc(N=Nc2ccc(cc2)N(=O)=O)ccc1N	0.76	1.0
Compound_115	Oc1ccc(cc1)Cc1ccccc1	0.58	1.0
Compound_116	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_117	Brc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_118	N#[N+]c1ccc(cc1)Nc1ccccc1	0.93	1.0
Compound_119	OS(=O)(=O)c1ccc(cc1)Nc1ccccc1	0.65	1.0
Compound_120	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.91	1.0
Compound_121	Nc1ccc(cc1)Sc1ccc(cc1)N(=O)=O	0.8	1.0
Compound_122	C1=CC2=NC1=Cc1ccc([nH]1)C=C1C=CC(=N1)C=c1[nH]c(=C2)cc1	0.76	1.0
Compound_123	CN(c1ccc(cc1)Cc1ccc(cc1)N(C)C)C	0.69	1.0
Compound_124	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_125	COc1ccc(cc1)Nc1ccc(cc1)N	0.96	1.0
Compound_126	O=C(Oc1ccccc1)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)Oc1ccccc1	0.44	0.0
Compound_127	CCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCC	0.6	1.0
Compound_128	O=C=Nc1ccc(cc1)Cc1ccc(cc1)N=C=O	0.65	1.0
Compound_129	COc1ccc(cc1)Nc1ccc(cc1)[N+]#N	0.95	1.0
Compound_130	COc1ccc(cc1)Nc1ccc(cc1)OC	0.97	1.0
Compound_131	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.92	1.0
Compound_132	CC(Oc1ccc(cc1)Nc1ccccc1)C	0.98	1.0
Compound_133	Oc1ccc(cc1)Nc1ccc(cc1)Nc1ccccc1	0.94	1.0
Compound_134	c1ccc(cc1)N=Nc1ccc(cc1)Nc1ccccc1	0.86	1.0
Compound_135	Clc1ccc(cc1)Cc1ccc(cc1)Cl	0.66	1.0
Compound_136	Nc1ccc(cc1)Cc1ccc(cc1)N	0.98	1.0
Compound_137	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.97	1.0
Compound_138	Nc1ccc(cc1)Oc1ccc(cc1)N	1.0	1.0
Compound_139	c1ccc(cc1)Cc1ccccc1	0.75	1.0
Compound_140	c1ccc(cc1)Cc1ccccn1	0.69	1.0
Compound_141	C1CCC(CC1)NC1CCCCC1	0.34	0.0
Compound_142	c1ccc(cc1)Oc1ccccc1	0.8	1.0
Compound_143	CCCCCC(=Cc1ccccc1)CO	0.65	1.0
Compound_144	CCCCCCC(=Cc1ccccc1)C=O	0.74	1.0
Compound_145	C1CCC(CC1)Nc1ccc(cc1)Nc1ccccc1	0.46	0.0
Compound_146	N#[N+]c1ccc(cc1C)N=Nc1ccccc1C	0.76	1.0
Compound_147	O1CC1COc1cccc(c1)OCC1OC1	0.65	1.0
Compound_148	CCCC(=O)Nc1ccc(cc1)O	0.33	0.0
Compound_149	O=C(Nc1ccc(cc1)Cl)CC(=O)C	0.83	1.0
Compound_150	O=C(Cc1ccccc1)Oc1ccc(cc1)C	0.72	1.0
Compound_151	CCC(Nc1ccc(cc1)NC(CC)C)C	0.32	0.0
Compound_152	CCOC(=O)Cc1ccccc1	0.88	1.0
Compound_153	OCCN(Cc1ccccc1)C	0.26	0.0
Compound_154	CCOC(=O)Nc1ccccc1	0.71	1.0
Compound_155	CC[N+](c1ccccc1)(CC)CC	0.66	1.0
Compound_156	OC(=O)CC(c1ccccc1)(C)C	0.7	1.0
Compound_157	OC(=O)Cn1c(C)ncc1N(=O)=O	0.28	0.0
Compound_158	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_159	O[Si](=O)O	0.44	0.0
Compound_160	O[Cr](=O)(=O)O[Cr](=O)(=O)O	0.43	0.0
Compound_161	O[Mn](=O)(=O)=O	0.59	1.0
Compound_162	O[Si](O)(O)O	0.4	0.0
Compound_163	OS(=O)(=O)O	0.4	0.0
Compound_164	OP(=O)(O)O	0.41	0.0
Compound_165	O	0.89	1.0
Compound_166	OP(=O)(O)O	0.41	0.0
Compound_167	I[Pb]I	0.91	1.0
Compound_168	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_169	OS(=O)(=O)O	0.4	0.0
Compound_170	O[Te](=O)(=O)O	0.34	0.0
Compound_171	OS(=O)(=O)SSS(=O)(=O)O	0.54	1.0
Compound_172	OP(=O)(S)O	0.44	0.0
Compound_173	OP(=O)(O)O	0.41	0.0
Compound_174	OS(=O)(=O)O	0.4	0.0
Compound_175	O[Se](=O)O	0.47	0.0
Compound_176	OS(=O)(=O)O	0.4	0.0
Compound_177	OS(=O)(=O)O	0.4	0.0
Compound_178	OC(=O)C(COC(=O)C(=C)C)C	0.53	1.0
Compound_179	OCC(CO)(C)C	0.73	1.0
Compound_180	ON(=O)=O	0.61	1.0
Compound_181	O=N(=O)O[U](=O)(=O)ON(=O)=O	0.6	1.0
Compound_182	ON(=O)=O	0.61	1.0
Compound_183	CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C	0.74	1.0
Compound_184	OS(=O)(=O)S	0.43	0.0
Compound_185	O[Se](=O)O	0.47	0.0
Compound_186	O[Te](=O)O	0.47	0.0
Compound_187	O[Se](=O)(=O)O	0.34	0.0
Compound_188	O[Si](=O)O	0.44	0.0
Compound_189	OS(=O)(=O)O	0.4	0.0
Compound_190	Cl[Ca]Cl	0.93	1.0
Compound_191	ON(=O)=O	0.61	1.0
Compound_192	O[As](=O)(O)O	0.4	0.0
Compound_193	O[As](=O)(O)O	0.4	0.0
Compound_194	O[As](=O)(O)O	0.4	0.0
Compound_195	O[As](=O)=O	0.69	1.0
Compound_196	I[Ca]I	0.91	1.0
Compound_197	OS(=O)(=O)O	0.4	0.0
Compound_198	O[Br](=O)=O	0.7	1.0
Compound_199	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_200	CCCCCCCC/C=C\CCCCCCCC(=O)O	0.43	0.0
Compound_201	OS(=O)(=O)S	0.43	0.0
Compound_202	OP(=O)(O)O	0.41	0.0
Compound_203	ON(=O)=O	0.61	1.0
Compound_204	OP(=O)(O)O	0.41	0.0
Compound_205	O[As](=O)(O)O	0.4	0.0
Compound_206	O[As](=O)(O)O	0.4	0.0
Compound_207	OCC[N]1(CCO)CC[O]=[Zr]2341(=[O]CC[N]4(CCO)CCO)(=[O]CC[N]3(CCO)CCO)=[O]CC[N]2(CCO)CCO	0.14	0.0
Compound_208	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_209	O=Cc1ccc(c(c1)F)C#N	0.75	1.0
Compound_210	NN=c1[nH]c(=NN)[nH]c(=NN)[nH]1	0.35	0.0
Compound_211	O=C1CN([C@@H](N1C)C(C)(C)C)C(=O)c1ccccc1	0.31	0.0
Compound_212	CC(=C)C(=O)OCC[N+](C)(C)C	0.22	0.0
Compound_213	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_214	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_215	CCCCCCCCCCCC(=O)OCCCO	0.59	1.0
Compound_216	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)O	0.38	0.0
Compound_217	CCCCNC1CCCCC1	0.24	0.0
Compound_218	CCC(N1C(=O)c2c(C1=O)cccc2)C	0.26	0.0
Compound_219	Cl[Cd]Cl	0.92	1.0
Compound_220	ON(=O)=O	0.61	1.0
Compound_221	CCC(=O)OCC(OC(=O)CC)C	0.46	0.0
Compound_222	OC(=O)c1cc(Nc2ccccc2)c(cc1Nc1ccccc1)C(=O)O	0.17	0.0
Compound_223	O=C1CCCCC1=C1CCCCC1	0.63	1.0
Compound_224	Fc1ccccc1N1CCNCC1	0.06	0.0
Compound_225	OCCc1ccc2c(n1)cccc2	0.43	0.0
Compound_226	COC(=O)c1ccc2c(c1)cc[nH]2	0.6	1.0
Compound_227	O=N(=O)c1ccc(c(c1)N(=O)=O)O	0.97	1.0
Compound_228	NCC(c1ccc(c(c1)OC)O)O	0.1	0.0
Compound_229	c1ccc(cc1)[SnH2]c1ccccc1	0.87	1.0
Compound_230	CCCCOC(=O)CCn1c(=O)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.05	0.0
Compound_231	N#CCCOCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.17	0.0
Compound_232	O=Cc1ncc[nH]1	0.49	0.0
Compound_233	Cl[Hg][Hg]Cl	0.92	1.0
Compound_234	O[Se](=O)(=O)O	0.34	0.0
Compound_235	CC(=O)O[Sn](Cc1ccccc1)(Cc1ccccc1)OC(=O)C	0.7	1.0
Compound_236	COc1ccccc1N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)O)NC(=O)Nc1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1)ccc(c2)S(=O)(=O)O)S(=O)(=O)O	0.59	1.0
Compound_237	Oc1c(N=Nc2ccc(cc2)N(=O)=O)c(=O)n(c2c1cccc2)C	0.18	0.0
Compound_238	Cc1ccc2c(c1S(=O)(=O)O)sc(n2)c1ccc(cc1)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.57	1.0
Compound_239	Nc1ccc(c(c1)N)N=Nc1cccc(c1)N=Nc1ccc(cc1N)N	0.61	1.0
Compound_240	COc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(cc1NC(=O)Nc1cc(C)c(cc1OC)N=Nc1ccc(cc1)S(=O)(=O)O)C	0.53	1.0
Compound_241	COc1cc(ccc1NC(=O)Nc1ccc(cc1OC)N=Nc1cccc(c1)S(=O)(=O)O)N=Nc1cccc(c1)S(=O)(=O)O	0.55	1.0
Compound_242	OC(=O)c1cc(N=Nc2ccc3c(c2)cccc3S(=O)(=O)O)ccc1O	0.58	1.0
Compound_243	OC(=O)c1cc(N=Nc2ccc3c(c2)c(ccc3)S(=O)(=O)O)ccc1O	0.58	1.0
Compound_244	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_245	Nc1ccc(c(c1)N)N=Nc1ccc(c2c1cccc2)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O	0.79	1.0
Compound_246	O=C1OC(=O)c2c1cc(cc2)c1ccc2c(c1)C(=O)OC2=O	0.58	1.0
Compound_247	O=CCC(CCOC(=O)C)C	0.76	1.0
Compound_248	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_249	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1cccc3c1c2ns3	0.39	0.0
Compound_250	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_251	OS(=O)O	0.47	0.0
Compound_252	O[Mn](=O)(=O)=O	0.59	1.0
Compound_253	FC(=C(OC(C(C(=C(F)F)F)(F)F)(F)F)F)F	0.67	1.0
Compound_254	O[Zr]Cl	0.79	1.0
Compound_255	CCCCCCCCCCCCCCCCCC(=O)O	0.65	1.0
Compound_256	NC(C(=O)O)CCc1ccccc1	0.05	0.0
Compound_257	CC(c1ccc(cc1)C(C)(C)C)(C)C	0.98	1.0
Compound_258	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.72	1.0
Compound_259	C=CS(=O)(=O)CCOCCNc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc(cc1)S(=O)(=O)C=C)S(=O)(=O)O	0.48	0.0
Compound_260	COc1cc(ccc1N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(cc1C(=O)O)N(=O)=O)N)c1ccc(c(c1)OC)N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O	0.79	1.0
Compound_261	CC(C12CCC(C=C1)(C(C2)(C)C(=O)C)C)C	0.74	1.0
Compound_262	Clc1cccc(c1)CCCc1ccccn1	0.7	1.0
Compound_263	CCON=C(C1=C(O)CC(CC1=O)C1CCCSC1)CCC	0.47	0.0
Compound_264	NCCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C	0.03	0.0
Compound_265	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_266	CC/C(=C\C)/C(=O)OC	0.68	1.0
Compound_267	ClCC(C[N+](CC(C[N+](CC(CCl)O)(C)C)O)(C)C)O	0.22	0.0
Compound_268	CC(c1ccc(cc1)OCC1OC1)(c1ccc(cc1)OCC1OC1)C	0.84	1.0
Compound_269	O=C(OC(C)(C)C)N[C@@H](/C=C(/C(=O)O)\C)Cc1ccc(cc1)c1ccccc1	0.33	0.0
Compound_270	C[C@@H](C(=O)O)C[C@@H](Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C	0.25	0.0
Compound_271	CCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C	0.27	0.0
Compound_272	OC[C@H]1O[C@H](O[C@H]2[C@H](N)C[C@@H]([C@H]([C@@H]2O)O[C@H]2O[C@H](CN)[C@H]([C@@H]([C@H]2O)O)O)N)[C@@H]([C@H]([C@@H]1O)N)O	0.0	0.0
Compound_273	OP(=O)(O)O	0.41	0.0
Compound_274	OS(=O)(=O)O	0.4	0.0
Compound_275	ON(=O)=O	0.61	1.0
Compound_276	OS(=O)(=O)S	0.43	0.0
Compound_277	OS(=O)(=O)O	0.4	0.0
Compound_278	N[Hg]Cl	0.8	1.0
Compound_279	OS(=O)(=O)O	0.4	0.0
Compound_280	O[AsH](=O)O	0.47	0.0
Compound_281	OP(=O)(OP(=O)(O)O)O	0.25	0.0
Compound_282	OS(=O)(=O)S	0.43	0.0
Compound_283	OP(=O)(O)O	0.41	0.0
Compound_284	OP1(=O)OP(=O)(O)OP(=O)(O)OP(=O)(OP(=O)(OP(=O)(O1)O)O)O	0.38	0.0
Compound_285	CCCCCCCCCCCC(=O)O	0.65	1.0
Compound_286	CCCCCCCCNC(=O)C=C	0.35	0.0