Index	SMILES	Probability	Label
Compound_1	CC(=O)CC(=O)OC(C)(C)C	0.84	1.0
Compound_2	CCCNCCC	0.95	1.0
Compound_3	CCCCC(=O)NC1(CCCC1)C#N	0.17	0.0
Compound_4	O=CC1c2cc(O)ccc2Nc2c1cccc2	0.96	1.0
Compound_5	OC(=O)CC=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC=C2C(=O)O)c1csc(n1)N	0.01	0.0
Compound_6	Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1	0.12	0.0
Compound_7	C=Cn1cncc1	0.2	0.0
Compound_8	O=c1[nH]cc(cc1N)c1ccncc1	0.1	0.0
Compound_9	CCC(CCC1OC1(C)CC)CCOc1ccc(cc1)CC	0.85	1.0
Compound_10	CC=CC(=CC)C1C(=O)OC(=O)C1C=CC	0.63	1.0
Compound_11	ClCc1oc(=O)oc1C	0.7	1.0
Compound_12	CC(CC(C#C)(O)C)C	0.71	1.0
Compound_13	COC(=O)CCSC(=O)C(CC)(C)C	0.79	1.0
Compound_14	OCCN1CCCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.01	0.0
Compound_15	CC=C1CC2CC1C=C2	0.77	1.0
Compound_16	CCn1cncc1	0.28	0.0
Compound_17	Clc1ccc(c(c1)Cl)C(=O)C	0.97	1.0
Compound_18	CCOC(=O)C(CC)C	0.93	1.0
Compound_19	OCCCCCCCC=CC=CC	0.93	1.0
Compound_20	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC	0.32	0.0
Compound_21	NCCc1ccc(cc1)S(=O)(=O)N	0.01	0.0
Compound_22	O=CNc1nc(Cl)c(c(n1)Cl)NC=O	0.39	0.0
Compound_23	Cc1c(C)cccc1N	0.99	1.0
Compound_24	COC(=O)c1cccc(c1N)Cl	0.85	1.0
Compound_25	CCCCCCCCCCCCC1CO1	0.97	1.0
Compound_26	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	0.73	1.0
Compound_27	NCCCO	0.23	0.0
Compound_28	CN(CCCN1c2ccccc2S(=O)c2c1cc(Cl)cc2)C	0.23	0.0
Compound_29	Oc1ccc(cc1)SCCOCCSc1ccc(cc1)O	0.85	1.0
Compound_30	N#Cc1cnc(nc1N)C	0.47	0.0
Compound_31	OC(=O)CC1(CS[C@@H](c2cccc(c2)C=Cc2ccc3c(n2)cc(cc3)Cl)CCc2ccccc2C(O)(C)C)CC1	0.6	1.0
Compound_32	O=C(CC(=O)Nc1ccccc1C)CN=Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.62	1.0
Compound_33	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	0.0	0.0
Compound_34	CCCCC(COC(=O)OOC(=O)OCC(CCCC)CC)CC	0.72	1.0
Compound_35	CC=C	0.99	1.0
Compound_36	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1C#N)c(ccc2)C(=O)OC	0.11	0.0
Compound_37	CCOC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_38	CN=Cc1ccccc1	0.28	0.0
Compound_39	[O-]S(=O)(=O)CCC[n+]1ccccc1	0.57	1.0
Compound_40	C=CC(=O)OCCCCCCCC(C)C	0.99	1.0
Compound_41	Cc1ccc2c(n1)c(O)c(cc2Br)Br	0.98	1.0
Compound_42	OC1CC2C(C1(C)CC2)(C)C	0.12	0.0
Compound_43	CCCCCCCCCCCCCCCCCC(=O)OC	0.95	1.0
Compound_44	Clc1ccc2c(c1)[nH]c(=O)o2	0.27	0.0
Compound_45	Cc1ccc(c(c1)C)N	0.99	1.0
Compound_46	Cc1ccc(cc1)S(=O)(=O)c1ccc(c(c1)O)O	0.85	1.0
Compound_47	c1ccc2c(c1)C(c1c(N2)cccc1)C1c2ccccc2Nc2c1cccc2	0.94	1.0
Compound_48	OCC(COc1ccccc1C)O	0.27	0.0
Compound_49	Clc1c(C)c(Br)c(c(c1Br)Br)Br	0.93	1.0
Compound_50	Clc1ccc2c(c1)C(=NCC(=S)N2CC(F)(F)F)c1ccccc1F	0.03	0.0
Compound_51	c1ccc2c(c1)C=CC2	0.98	1.0
Compound_52	CCCCCC(C(=O)OOC(CC(O)C)(C)C)(CC)C	0.71	1.0
Compound_53	CCCOc1ccc(cc1)C(=O)CCN1CCCCC1	0.07	0.0
Compound_54	c1ccc(cc1)CN=Cc1ccccc1	0.32	0.0
Compound_55	CNS(=O)(=O)c1ccc2c(c1)ccc(c2)N	0.3	0.0
Compound_56	CCC(C)(C)C	0.95	1.0
Compound_57	C=CCOc1ccc(cc1)C(=O)Oc1ccc(cc1)O	0.98	1.0
Compound_58	C=CCN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N(C(=O)NCC)CCCN(C)C	0.0	0.0
Compound_59	CN(S(=O)(=O)N1CC1Cc1ccccc1)C	0.12	0.0
Compound_60	CN(CCC(c1cccs1)Oc1cccc2c1cccc2)C	0.02	0.0
Compound_61	COc1cccc(n1)N(C(=S)Oc1cccc(c1)C(C)(C)C)C	0.87	1.0
Compound_62	CCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_63	OC(=O)CC(C(=O)O)N	0.03	0.0
Compound_64	BrCCC(C(=O)OCc1ccccc1)Br	0.81	1.0
Compound_65	CC(Nc1c(C)n(n(c1=O)c1ccccc1)C)C	0.42	0.0
Compound_66	COc1cc(CC(N)C)cc(c1OC)OC	0.07	0.0
Compound_67	Ic1c(C)n(n(c1=O)c1ccccc1)C	0.12	0.0
Compound_68	COc1cc2nc(Cl)nc(c2cc1OC)N	0.59	1.0
Compound_69	O[C@H]1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.02	0.0
Compound_70	Cc1cccc(c1)N1CCNCC1	0.01	0.0
Compound_71	Clc1ccc(cc1)S(=O)(=O)c1ccc(c(c1O)O)Cl	0.85	1.0
Compound_72	Fc1ccc2c(c1)n(c(c2Br)C)S(=O)(=O)c1ncn(n1)S(=O)(=O)N(C)C	0.84	1.0
Compound_73	Brc1cc(C)c(c(c1)Br)OCC1OC1	0.95	1.0
Compound_74	CCOC(=O)CC(=O)OCC	0.75	1.0
Compound_75	O=C(c1cccc2c1cccc2)c1cn(c2c1cccc2)CCN1CCOCC1	0.1	0.0
Compound_76	OC[C@H](c1ccccc1)C(=O)OC1C[C@@H]2N([C@H](C1)C1C2O1)C	0.0	0.0
Compound_77	Clc1cccc(c1)C1(O)OCC(NC1C)(C)C	0.06	0.0
Compound_78	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)Sc1scc(n1)c1ccncc1)Cc1ccccc1	0.01	0.0
Compound_79	FC(C(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)(C(C(C(F)(F)O)(F)F)(F)F)F	0.9	1.0
Compound_80	O=CC(c1ccccc1)C(=O)OC	0.91	1.0
Compound_81	O=C(c1ccccc1)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.89	1.0
Compound_82	COc1ccc(cc1N(=O)=O)C(=O)O	0.36	0.0
Compound_83	Nc1ccccc1O	0.98	1.0
Compound_84	CCN(c1nc(=O)cc([nH]1)C)CC	0.18	0.0
Compound_85	CCN1CC(C(C1=O)(c1ccccc1)c1ccccc1)CCN1CCOCC1	0.0	0.0
Compound_86	Brc1ccc(c(c1)F)OC(F)(F)F	0.99	1.0
Compound_87	C[C@@H](C(=O)c1ccccc1)N	0.44	0.0
Compound_88	CN1C2CCC1CC(C2)OS(=O)(=O)C	0.08	0.0
Compound_89	COCC(N(c1c(C)cccc1CC)C(=O)CO)C	0.84	1.0
Compound_90	Cc1ccccc1C(c1ccccc1C)c1ccccc1	0.98	1.0
Compound_91	OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O	0.9	1.0
Compound_92	COCc1cnc(c(c1)C(=O)O)C(=O)O	0.03	0.0
Compound_93	ClC(=O)C1CCCCC1	0.91	1.0
Compound_94	Brc1ccc(c(c1)Br)Oc1c(Br)cc(cc1Br)Br	1.0	1.0
Compound_95	Cc1ccc(cc1)S(=O)(=O)OCCCS(=O)(=O)C	0.79	1.0
Compound_96	Brc1ccc(cc1)c1ccc(cc1)Br	0.99	1.0
Compound_97	Oc1ccc(cc1)C1CCCCC1	0.99	1.0
Compound_98	Clc1ccc(cc1COCC(C(F)(F)F)(F)F)n1nc(nc1c1ccccc1)C(=O)N	0.15	0.0
Compound_99	CCCCC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC	0.72	1.0
Compound_100	OCC1OC(CC1O)n1cnc(nc1=O)N	0.01	0.0
Compound_101	CCOC(=O)COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.95	1.0
Compound_102	CC(c1cc(Cc2cc(c(c(c2)C(C)(C)C)O)C(C)(C)C)cc(c1O)C(C)(C)C)(C)C	1.0	1.0
Compound_103	COc1ccccc1c1nc2c([nH]1)cccc2	0.69	1.0
Compound_104	OC(=O)C(c1ccccc1)Cc1cc(I)c(c(c1)I)O	0.63	1.0
Compound_105	CCCCC(COCC1CO1)CC	0.93	1.0
Compound_106	CCN(C(=O)SCC)C1CCCCC1	0.68	1.0
Compound_107	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O	0.97	1.0
Compound_108	Oc1cccc(c1)N(C)C	0.82	1.0
Compound_109	COc1ccc(cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1)Cl	0.0	0.0
Compound_110	CCCCCCCCCCCCCCOC(=O)OOC(=O)OCCCCCCCCCCCCCC	0.77	1.0
Compound_111	OC(=O)C=C	0.85	1.0
Compound_112	Clc1nc(Cl)nc(n1)Cl	0.98	1.0
Compound_113	NNc1ccccc1	0.96	1.0
Compound_114	COC=C(c1ccccc1COc1cccc(n1)C(F)(F)F)C(=O)OC	0.57	1.0
Compound_115	OCCCCCCO	0.96	1.0
Compound_116	CCCC(C(CC)O)C(=O)O	0.18	0.0
Compound_117	O[C@H](c1ccccc1)C[C@@H]1CCC[C@@H](N1C)CC(=O)c1ccccc1	0.01	0.0
Compound_118	CCOP(=O)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.96	1.0
Compound_119	FC(CNCc1ccc(nc1)Cl)F	0.08	0.0
Compound_120	COc1ccc2c(c1)cccc2	0.99	1.0
Compound_121	COCCOc1cc(C(=O)OCC)c(cc1OCCOC)N(=O)=O	0.9	1.0
Compound_122	CC(=O)CCc1ccc(cc1)O	0.99	1.0
Compound_123	CCOC(=O)C(c1ccc(cc1)C(=O)C1CC1)(C)C	0.8	1.0
Compound_124	C=CCCC(=O)Cl	0.94	1.0
Compound_125	NCCCCCCCCCCN	0.71	1.0
Compound_126	COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)c1ccccc1	0.02	0.0
Compound_127	Oc1cccnc1N	0.44	0.0
Compound_128	CCCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCCC	0.83	1.0
Compound_129	Clc1ccc(c(c1)C)N(=O)=O	0.31	0.0
Compound_130	O=C1CCCCCN1C(=O)c1cccc(c1)C(=O)N1CCCCCC1=O	0.02	0.0
Compound_131	CC[N+]1(C)CCCC(C1)OC(=O)C(c1ccccc1)(c1ccccc1)O	0.03	0.0
Compound_132	Clc1ccc(cc1)c1nc2c([nH]1)cccc2	0.94	1.0
Compound_133	CN(CCSSCCN(C)C)C	0.3	0.0
Compound_134	BrCC(=O)c1ccc2c(c1)COc1c2cc2CCC(C(=O)c2c1)Br	0.88	1.0
Compound_135	NNc1ccc(cc1N(=O)=O)N(=O)=O	0.88	1.0
Compound_136	COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl	0.85	1.0
Compound_137	OCCN(C)C	0.68	1.0
Compound_138	Clc1cc(c(cc1N)Cl)S(=O)(=O)O	0.66	1.0
Compound_139	Clc1ccc2c(c1)ocn2	0.98	1.0
Compound_140	O=c1ccc2c(o1)c(O)c(cc2)O	0.87	1.0
Compound_141	CC=Cc1ccc(cc1)OC	0.12	0.0
Compound_142	CCN(c1ccc(cc1)C)c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)C	0.76	1.0
Compound_143	COc1ccc(cc1)C(=C(Cl)Cl)c1ccc(cc1)O	0.97	1.0
Compound_144	OCCNc1ccc(cc1N(=O)=O)C(F)(F)F	0.27	0.0
Compound_145	OC(=O)CCC(C(=O)NCCc1cnc[nH]1)N	0.01	0.0
Compound_146	S=C(N1CCOCC1)SN1CCOCC1	0.4	0.0
Compound_147	O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1F	0.02	0.0
Compound_148	CC(=O)c1c(O)cccc1O	0.99	1.0
Compound_149	CC(C(=O)c1ccc(cc1)C)CN1CCCCC1	0.0	0.0
Compound_150	CCOC(=O)C(O)C	0.89	1.0
Compound_151	Clc1ccc(c(c1)NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1ccccc1)Cl	0.08	0.0
Compound_152	CS(=O)(=O)Cl	0.97	1.0
Compound_153	Cc1nn(c(c1)C)c1nc2c([nH]1)cccc2	0.56	1.0
Compound_154	CC=C1CC2CC1C1C2C2CC1C=C2	0.91	1.0
Compound_155	CCC(OC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/C(COc1ccccc1)(F)F)O)C	0.62	1.0
Compound_156	Cc1nc(C)c(c(n1)N)Cl	0.9	1.0
Compound_157	O=N(=O)c1c(C)c(C(=O)C)c(c(c1C(C)(C)C)N(=O)=O)C	0.98	1.0
Compound_158	O[C@H]1CC(=O)OC1	0.81	1.0
Compound_159	O=c1n(CC2OC2)c(=O)n(c(=O)n1CC1OC1)CC1OC1	0.01	0.0
Compound_160	Oc1ccc(c(c1)O)O	0.99	1.0
Compound_161	COc1ccc(cc1NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1OC)OC)C(=O)Nc1ccc(cc1)C(=O)N	0.12	0.0
Compound_162	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)C(=O)C)C	0.04	0.0
Compound_163	CCCCCCOC(=O)Cl	0.98	1.0
Compound_164	OC(=O)[C@@H](c1ccc2c(c1)ccc(c2)O)C	0.61	1.0
Compound_165	OC(=O)c1ccc2c3c1c(ccc3C(=O)OC2=O)C(=O)O	0.19	0.0
Compound_166	COCCOCOCCOC	0.98	1.0
Compound_167	CC(=O)CC(O)(C)C	0.73	1.0
Compound_168	OC[C@H]([C@@H](c1ccc(cc1)N(=O)=O)O)NC(=O)CN=N#N	0.08	0.0
Compound_169	CCOc1ccccc1OCCN[C@@H](Cc1ccc(c(c1)S(=O)(=O)N)OC)C	0.02	0.0
Compound_170	BrC1CCCCC=CCC(C(CC1)Br)Br	1.0	1.0
Compound_171	Nc1ccc(cc1)C(=Nc1ccc(cc1)C(=O)N)O	0.12	0.0
Compound_172	OC(=NC(C1NC(C(S1)(C)C)C(=O)O)C(=O)O)Cc1ccccc1	0.02	0.0
Compound_173	ClCCP(=O)(O)O	0.62	1.0
Compound_174	CCCC1CC(N(C1=O)C)C(=O)NC(C1OC(SC)C(C(C1O)O)O)C(Cl)C	0.11	0.0
Compound_175	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1Cl)Cl)Cl)Cl	1.0	1.0
Compound_176	O=C(c1ccccc1)Nc1ccccc1	0.98	1.0
Compound_177	CCN(CCOC(=O)c1ccc(cc1Cl)N)CC	0.05	0.0
Compound_178	CCN(C(=O)C(c1ccccc1)O)CC	0.27	0.0
Compound_179	CC(C(C(=O)OCCOCn1cnc2c1[nH]c(N)nc2=O)NC(=O)OC(C)(C)C)C	0.01	0.0
Compound_180	Cc1ccc(cc1)C	0.99	1.0
Compound_181	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCCCC=C1)(Cl)Cl)Cl	0.52	1.0
Compound_182	O=c1[nH]c(=O)c2c([nH]1)nc[nH]2	0.02	0.0
Compound_183	CC1(C)Nc2cccc3c2c(N1)ccc3	0.36	0.0
Compound_184	O=C(C(=C)C)OCCCCOC(=O)C(=C)C	0.78	1.0
Compound_185	O=Cc1cccc(c1)N(=O)=O	0.99	1.0
Compound_186	O=C(Nc1cc(C)c(cc1C)NC(=O)CC(=O)C)CC(=O)C	0.29	0.0
Compound_187	CCN(C(=O)C1CN2CCc3c(C2CC1OC(=O)C)cc(c(c3)OC)OC)CC	0.02	0.0
Compound_188	NC(=O)[C@@H](NCc1ccc(cc1)OCc1cccc(c1)F)C	0.03	0.0
Compound_189	CCCP1(=O)OP(=O)(CCC)OP(=O)(O1)CCC	0.91	1.0
Compound_190	OCCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.0	0.0
Compound_191	CNC(CCC=C(C)C)C	0.07	0.0
Compound_192	CO[C@H]1C[C@@H](O[C@H]([C@@H]1OC(=O)C)C)O[C@H]1[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)C)N(C)C)[C@@H](C)C[C@]2(OC2)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]1C)C)C)OC(=O)C)C	0.02	0.0
Compound_193	Brc1cccc(c1)Oc1ccc(c(c1Br)Br)Br	1.0	1.0
Compound_194	Nc1ncnc2c1ncn2CCOCP(=O)(O)O	0.12	0.0
Compound_195	CCCCCCCCc1ccc(cc1)OCC(=O)O	0.98	1.0
Compound_196	CCCCC(COC(=O)Nc1cccc(c1)CN=C=O)CC	0.19	0.0
Compound_197	OC1C(O)N(C(=O)N1C)C	0.05	0.0
Compound_198	COP(=S)(Oc1ccc(c(c1)Cl)N(=O)=O)OC	1.0	1.0
Compound_199	BrC=Cc1cn([C@H]2C[C@@H]([C@H](O2)CO)O)c(=O)[nH]c1=O	0.0	0.0
Compound_200	CC1(C)OCC=CCO1	0.87	1.0
Compound_201	BrCCCC1(C)OCCO1	0.94	1.0
Compound_202	CCC(=O)CC(=O)OC	0.83	1.0
Compound_203	CCCC[N+](Cc1ccccc1)(CCCC)CCCC	0.62	1.0
Compound_204	CCCC(C(=O)CC)C(=O)O	0.44	0.0
Compound_205	SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N	0.03	0.0
Compound_206	CCOC(=O)c1nn(c2c1CCN(C2=O)c1ccc(cc1)N1CCCCC1=O)c1ccc(cc1)OC	0.05	0.0
Compound_207	CC(CN(CC(O)C)C)O	0.06	0.0
Compound_208	CC(=O)N(C(=O)C)CCN(C(=O)C)C(=O)C	0.19	0.0
Compound_209	ClCCC1NC(=O)c2c(O1)cccc2	0.25	0.0
Compound_210	CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C	0.94	1.0
Compound_211	CC[C@@]12CC[C@H]3[C@H]([C@@H]2CCC1=O)CCC1=CC(=O)CC[C@H]31	0.98	1.0
Compound_212	CCOC(=O)[C@]1(CCC=C[C@@H]1N)c1ccccc1	0.1	0.0
Compound_213	Nc1cccc(c1)S(=O)(=O)c1cccc(c1)N	0.65	1.0
Compound_214	CS(=O)(=O)c1nc2c(s1)cccc2	0.99	1.0
Compound_215	CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.91	1.0
Compound_216	Clc1ccc2c(c1)[nH]c(=S)s2	0.96	1.0
Compound_217	N[C@H](c1ccccc1)C(=O)O	0.02	0.0
Compound_218	BrC1C=CCC(Br)C(Br)CCC(C(CC1)Br)Br	0.96	1.0
Compound_219	Oc1ccc(c2c1cccc2)S(=O)(=O)O	0.81	1.0
Compound_220	Cc1n(=O)cc(c(c1C)N(=O)=O)C	0.82	1.0
Compound_221	CCCC(CO)O	0.91	1.0
Compound_222	COP(=S)(Oc1ccc(cc1)C#N)OC	0.98	1.0
Compound_223	CCC(CC1(CCCCC1)C#N)CC	0.98	1.0
Compound_224	COCCc1ccc(cc1)O	0.92	1.0
Compound_225	CCCC[C@](c1ccc(cc1Cl)Cl)(Cn1cncn1)O	0.89	1.0
Compound_226	CCC(CC(CO)CC)CO	0.92	1.0
Compound_227	CCC(CO)(CO)N	0.03	0.0
Compound_228	O=N(=O)c1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.98	1.0
Compound_229	CCCOCC(OCC(O)C)C	0.87	1.0
Compound_230	CCC(CO)N	0.25	0.0
Compound_231	Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.04	0.0
Compound_232	OCC1(C)CCCC2(C1CCC1=CC(CCC21)C(C)C)C	0.39	0.0
Compound_233	Clc1cccc(c1C)Cl	0.74	1.0
Compound_234	NC1CCCCC1	0.17	0.0
Compound_235	Oc1cnc2c(c1)cc[nH]2	0.63	1.0
Compound_236	NC(=O)N1c2ccccc2C(=C(c2c1cccc2)O)O	0.0	0.0
Compound_237	CCC=CCCCCCCCC(=O)OC	0.92	1.0
Compound_238	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC	0.23	0.0
Compound_239	CC(COCC(Cl)C)Cl	0.91	1.0
Compound_240	OC(=N)CS(=O)(=O)C(c1ccccc1)c1ccccc1	0.09	0.0
Compound_241	O=C1CN2CCC1CC2	0.04	0.0
Compound_242	FC(CC(F)(F)F)(F)F	0.73	1.0
Compound_243	COC1(C)CCC23CC1C(C)(C)C2CCC3C	0.61	1.0
Compound_244	CC=CCCC1CCCC(=O)O1	0.98	1.0
Compound_245	CCCCC(C(=O)N(c1ccccc1)Nc1ccccc1)C(=O)O	0.16	0.0
Compound_246	CCCC(=O)O	0.34	0.0
Compound_247	OC(=O)/C=C/c1ccccc1	0.7	1.0
Compound_248	CNCCc1ccc(cc1)N(=O)=O	0.26	0.0
Compound_249	CC(N(C)C)CN1c2cc(ccc2Sc2c1cccc2)C(=O)C	0.01	0.0
Compound_250	O=C1O[C@H](CN1c1ccc(cc1)N1CCOCC1=O)CN1C(=O)c2c(C1=O)cccc2	0.04	0.0
Compound_251	N#CCC(=O)OCCc1ccccc1	0.93	1.0
Compound_252	OCCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCCO)(C)C	0.35	0.0
Compound_253	CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(NC(=O)[C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c([nH]3)Br)C(C)C)O)C	0.01	0.0
Compound_254	OCCOCCN1CCNCC1	0.03	0.0
Compound_255	N#CC1(CCC(=O)CC1)c1ccc(c(c1)OC1CCCC1)OC	0.94	1.0
Compound_256	Cc1c[nH]c(=O)[nH]c1=O	0.07	0.0
Compound_257	BrCC(COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(CBr)Br)(C)C)Br	0.99	1.0
Compound_258	Cc1ccc(c(c1)O)C	0.98	1.0
Compound_259	COC(=O)C=Cc1ccccc1	0.96	1.0
Compound_260	Oc1ccc(cc1Br)C(c1ccc(c(c1)Br)O)(C)C	0.99	1.0
Compound_261	OC(=O)C(c1ccccc1)OC(=O)C	0.37	0.0
Compound_262	Nc1c(C)cccc1N	0.79	1.0
Compound_263	Oc1ccc(cc1)NC(=O)c1ccccc1O	0.91	1.0
Compound_264	N=C(NC(=O)N)NC(=O)NS(=O)(=O)c1ccccc1C(F)(F)F	0.04	0.0
Compound_265	CC(CC(=O)C=Cc1ccccc1)C	0.95	1.0
Compound_266	OC(COc1ccc(cc1C(=O)C)NC(=O)C)CNC(C)C	0.0	0.0
Compound_267	CCOc1nc(F)cc2n1nc(n2)SSc1nn2c(n1)cc(nc2OCC)F	0.64	1.0
Compound_268	CC(C(=O)N(c1ccccc1)C)O	0.27	0.0
Compound_269	CCCCCCCCCC(=O)Oc1ccc(cc1)C(=O)O	0.92	1.0
Compound_270	OC(c1ccccc1)C(=O)O	0.16	0.0
Compound_271	OC(=O)c1cc(c(cc1Cl)Cl)S(=O)(=O)N	0.02	0.0
Compound_272	COC=CC	0.62	1.0
Compound_273	CCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_274	Cc1cc(C)c(c(c1)C)C(=O)P(=O)(C(=O)c1c(C)cc(cc1C)C)c1ccccc1	0.95	1.0
Compound_275	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCC(C)C	0.83	1.0
Compound_276	ClC(C(c1ccc(cc1)O)c1ccc(cc1)O)(Cl)Cl	0.99	1.0
Compound_277	CCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCC	0.95	1.0
Compound_278	Fc1ccc(cc1)C(=O)C1CCN(CC1)CCn1c(=O)[nH]c2c(c1=O)cccc2	0.0	0.0
Compound_279	CC(NCC(c1ccc(c(c1)O)O)O)C	0.0	0.0
Compound_280	O=C=Nc1ccc(cc1)OP(=S)(Oc1ccc(cc1)N=C=O)Oc1ccc(cc1)N=C=O	0.97	1.0
Compound_281	CCOc1cc(ccc1OCC)C=C1NCCc2c1cc(OCC)c(c2)OCC	0.01	0.0
Compound_282	CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC	0.21	0.0
Compound_283	Oc1ccc2c(c1)oc(=O)cc2	0.81	1.0
Compound_284	CCc1ccccc1CC	0.84	1.0
Compound_285	CC(C1(C)CC(c2c1cc(C)c(c2)C(=O)C)(C)C)C	1.0	1.0
Compound_286	CC(=O)C[C@H]1[C@H](C1(C)C)C(=O)O	0.13	0.0
Compound_287	OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C	0.0	0.0
Compound_288	OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1)Nc1nc(Nc2ccccc2)nc(n1)N1CCOCC1	0.29	0.0
Compound_289	CC(=O)OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C	0.02	0.0
Compound_290	Oc1ccc(cc1)C(=O)c1ccccc1	1.0	1.0
Compound_291	NC(=CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(F)c(cc1F)F	0.01	0.0
Compound_292	O=N(=O)OCCOCCON(=O)=O	0.86	1.0
Compound_293	Brc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_294	CCOCCC(=O)OCC	0.96	1.0
Compound_295	CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C	0.38	0.0
Compound_296	c1ccc2c(c1)c1[nH]c2Nc2[nH]c(c3c2cccc3)N=c2[nH]c(=Nc3[nH]c(N1)c1ccccc31)c1c2cccc1	0.68	1.0
Compound_297	CC(F)(F)F	0.66	1.0
Compound_298	CCCOC(=O)[C@@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1	0.02	0.0
Compound_299	CI	0.96	1.0
Compound_300	CCc1nc[nH]c(=O)c1F	0.04	0.0
Compound_301	O=C(OC(C)(C)C)CC1CC(CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C	0.18	0.0
Compound_302	OC(=O)C1CCCCC1	0.11	0.0
Compound_303	CC(=O)OC1C(CC2C1(C)CCC1C2CCC2C1(C)CC(N1CCOCC1)C(C2)O)N1CCCC1	0.01	0.0
Compound_304	CCCCC(C(=O)OC)CC	0.83	1.0
Compound_305	COc1ccc(cc1/N=N/S(=O)(=O)O)c1ccccc1	0.95	1.0
Compound_306	CCCCC(COC(=O)OOC(C)(C)C)CC	0.86	1.0
Compound_307	O=S1(=O)CCCC1	0.57	1.0
Compound_308	NNc1ccccc1N(=O)=O	0.88	1.0
Compound_309	c1ncc[nH]1	0.67	1.0
Compound_310	CC(=O)C(C(=O)Nc1cc(Cl)c(cc1C)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)O)N=Nc1cc(ccc1Cl)C(=O)O	0.16	0.0
Compound_311	COC(=O)Cc1ccccc1	0.96	1.0
Compound_312	O=C(NCc1ccccc1)NCCCCCCNC(=O)NCc1ccccc1	0.25	0.0
Compound_313	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C	0.01	0.0
Compound_314	C=CCNc1nc(nc(n1)NCC=C)N1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F	0.02	0.0
Compound_315	O=C=Nc1ccc(c(c1)Cl)C	0.44	0.0
Compound_316	CCCCC(COCOCC(CCCC)CC)CC	0.98	1.0
Compound_317	CCCCCCCC(=O)OCCCOC(=O)CCCCCCC	0.58	1.0
Compound_318	OCC(C)(C)C	0.75	1.0
Compound_319	CNCCON=c1c2ccccc2ccc2c1cccc2	0.02	0.0
Compound_320	CC(OC(=O)C(=C)C)CO	0.41	0.0
Compound_321	CC(=O)Oc1ccc(cc1)C1CC1(Cl)Cl	0.97	1.0
Compound_322	CCOP(=O)(Oc1ccc(cc1)S(=O)C)OCC	0.95	1.0
Compound_323	Cc1ccc(c(c1)S(=O)(=O)O)N	0.59	1.0
Compound_324	O=C1NC(C(C)C)C(=O)N2CCCC2C(=O)N(C)CC(=O)N(C(C(=O)OC(C1NC(=O)c1c2nc3c(ccc(c3oc2c(c(=O)c1N)C)C)C(=O)NC1C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C(=O)C2N(C(=O)C(NC1=O)C(C)C)CCC2)C)C)C(C)C)C	0.02	0.0
Compound_325	Oc1c(Br)cc(cc1Br)C1(OS(=O)(=O)c2c1cccc2)c1cc(Br)c(c(c1)Br)O	0.97	1.0
Compound_326	OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)N1CCOCC1)Nc1nc(Nc2ccc(cc2)S(=O)(=O)O)nc(n1)N1CCOCC1	0.27	0.0
Compound_327	CCCCCC(CCC)CO	0.97	1.0
Compound_328	CCCCNC(=O)NS(=O)(=O)c1ccc(cc1)C	0.0	0.0
Compound_329	OCC(C(C(C(CO)O)O)OC1OC(CO)C(C(C1O)O)O)O	0.08	0.0
Compound_330	Oc1c(cc(cc1c1ccccc1)C(C(F)(F)F)(c1cc(c2ccccc2)c(c(c1)c1ccccc1)O)C)c1ccccc1	0.99	1.0
Compound_331	NCCN[C@@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](C[C@H]1O)NC(=O)CCCCCCCCC(CC(CC)C)C)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](CCN)O	0.01	0.0
Compound_332	CCC(C(=O)O)(CCC(C)C)C	0.36	0.0
Compound_333	CC(=O)OCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N	0.0	0.0
Compound_334	O=C(C(C(F)(F)F)(C(F)(F)F)F)C(F)(F)F	0.83	1.0
Compound_335	CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O	0.44	0.0
Compound_336	O=C(c1ccc(cc1)C(=O)OCC1OC1)OCC1OC1	0.79	1.0
Compound_337	O=C(NC(C(=O)NCC(=O)O)CSc1c(O)cc(c(c1Cl)Nc1ccccc1CC(=O)O)Cl)CCC(C(=O)O)N	0.02	0.0
Compound_338	CC(c1ccc(cc1)N)(c1ccc(cc1)C(c1ccc(cc1)N)(C)C)C	0.98	1.0
Compound_339	COC1CC2[N+](C1CC(C2)OC(=O)C(c1ccccc1)(c1ccccc1)O)(C)C	0.01	0.0
Compound_340	O=C(N(C)C)Nc1ccc(c(c1)Cl)C(=O)O	0.41	0.0
Compound_341	ClCC(=O)[C@@]1(O)C(C)CC2C1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=CC12C)F	0.23	0.0
Compound_342	OCC1COC(O1)(C)C	0.52	1.0
Compound_343	CNC(=O)Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C	0.96	1.0
Compound_344	C=CC(=C)C	0.98	1.0
Compound_345	CC(CC(C)(C)C)C	0.93	1.0
Compound_346	CCCCCCCCCCCCCCN(=O)(C)C	0.77	1.0
Compound_347	COc1ccc(cc1)C=CC(=O)OCCC(C)C	0.93	1.0
Compound_348	N#CC(=c1[nH]c(=C2C(=O)NC(=O)NC2=O)c2c1cccc2)C(=O)NC	0.03	0.0
Compound_349	CCNc1nc(cc(n1)C)OP(=S)(OC)OC	0.82	1.0
Compound_350	CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C	0.98	1.0
Compound_351	Cc1ccc2c(c1)ccc(=O)o2	0.96	1.0
Compound_352	CCCCC(=O)N1[C@@H](C(C)C)C(=O)OC1c1ccc(cc1)Br	0.59	1.0
Compound_353	CCCCCCCCCCCCSC(CC#N)C	0.89	1.0
Compound_354	OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O	0.52	1.0
Compound_355	N#Cc1c(C)cc(=O)n(c1O)CCCOC(C)C	0.16	0.0
Compound_356	CCOC(=O)c1cnn(c1S(=O)(=O)NC(=Nc1nc(OC)cc(n1)OC)O)C	0.26	0.0
Compound_357	O=C(Nc1ccc(cc1C)c1ccc(c(c1)C)NC(=O)CC(=O)C)CC(=O)C	0.37	0.0
Compound_358	Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl	0.17	0.0
Compound_359	CCCCCCCCCCCCCCCCOC(=O)C	0.96	1.0
Compound_360	CN(=O)(CCCN1c2ccccc2CCc2c1cccc2)C	0.09	0.0
Compound_361	C[C@@H]1O[C@@H]1P(=O)(O)O	0.02	0.0
Compound_362	CCCC(=O)c1ccc(cc1)N1CCOCC1	0.72	1.0
Compound_363	CC[N+](CCOC(=O)C1c2ccccc2Oc2c1cccc2)(CC)C	0.01	0.0
Compound_364	[NH3+]CCCOCCOCCOCCC[NH3+]	0.23	0.0
Compound_365	Cc1ccn[nH]1	0.82	1.0
Compound_366	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCCC2C(C1)C1(Cl)C3(C(C2(C1(Cl)Cl)Cl)(O3)Cl)Cl)(Cl)Cl)Cl	0.67	1.0
Compound_367	C=CS(=O)(=O)CCOCCNc1nc(Nc2ccc(cc2)N=Nc2ccc(cc2)N=Nc2cc3c(cc(cc3c(c2)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)nc(n1)F	0.5	0.0
Compound_368	CC(COC(=O)C(=C)C)C	0.74	1.0
Compound_369	CCCCCCCCCCCCOC(=O)C=CC(=O)OCCCCCCCCCCCC	0.83	1.0
Compound_370	CCC(c1ccc(cc1)O)CCc1ccc(cc1)O	0.96	1.0
Compound_371	Clc1ccc(cc1C)S(=O)(=O)C	0.98	1.0
Compound_372	Clc1cc(Cl)c2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2c(c1)Cl	0.9	1.0
Compound_373	CSC(=NC#N)SC	0.87	1.0
Compound_374	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1sc(c(c1C#N)Cl)C=O)CC	0.19	0.0
Compound_375	Oc1ccc(cc1)Br	0.99	1.0
Compound_376	CCCCCC(CO)C	0.97	1.0
Compound_377	Oc1ccc(cc1)C(=O)c1ccc(c(c1O)O)O	0.99	1.0
Compound_378	OC1C(O)C(OC1n1ccc(nc1=O)N)COP(=O)(O)O	0.01	0.0
Compound_379	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1Cl)Cl	1.0	1.0
Compound_380	CCNC(C(=O)c1ccc2c(c1)OCO2)C	0.32	0.0
Compound_381	CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C	0.02	0.0
Compound_382	CC(CNCC(O)C)O	0.23	0.0
Compound_383	CC(Nc1ccc(cc1)N)CCC(C)C	0.14	0.0
Compound_384	CN(Cc1ccccc1Cl)C	0.2	0.0
Compound_385	N#CC(O)(C)C	0.91	1.0
Compound_386	OC(=O)CC(=CC(C(=O)O)Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.48	0.0
Compound_387	OC(C(=O)c1ccccc1)c1ccccc1	0.23	0.0
Compound_388	Brc1cc(Br)c(cc1Br)Br	0.98	1.0
Compound_389	CCC(=O)NC1CCc2c(C1)sc(n2)N	0.11	0.0
Compound_390	CCOc1ccc(cc1)NC(=O)CC(O)C	0.12	0.0
Compound_391	OCCCOCC(COCCCO)(COCCCO)COCCCO	0.7	1.0
Compound_392	CCN(C1=CC2Oc3cc(N(CC)CC)c(cc3C(=C2C=C1C)c1ccccc1C(=O)OC)C)CC	0.48	0.0
Compound_393	OC(=O)c1ccccc1Cl	0.95	1.0
Compound_394	ClC1C(Cl)(Cl)C(C(C1(Cl)Cl)(Cl)Cl)Cl	0.87	1.0
Compound_395	OC(=O)C(Br)(Cl)Cl	0.88	1.0
Compound_396	C=CCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.97	1.0
Compound_397	CCOC(CN(C)C)OCC	0.46	0.0
Compound_398	CCCCN(c1ccc(c(c1)O)C(=O)c1ccccc1C(=O)O)CCCC	0.49	0.0
Compound_399	CCCCCCCCCCCCNCCCN	0.68	1.0
Compound_400	O=CCC(c1cccc(c1)C(=C)C)C	0.9	1.0
Compound_401	Clc1cc(ccc1N)C1(c2ccc(c(c2)Cl)N)c2ccccc2c2c1cccc2	0.99	1.0
Compound_402	COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F	0.42	0.0
Compound_403	CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)C	0.85	1.0
Compound_404	NCCCCCCN	0.72	1.0
Compound_405	Cc1ccccc1Cc1ccccc1Cc1cccc(c1O)O	0.96	1.0
Compound_406	COC(=O)CBr	0.99	1.0
Compound_407	CCOP(=O)(CC=C)OCC	0.97	1.0
Compound_408	Clc1ccc(c(c1)Cl)OS(=O)(=O)c1ccccc1	0.97	1.0
Compound_409	OCCCOCC(COCCCO)(C)C	0.65	1.0
Compound_410	Clc1ccc(c(c1)N)Oc1ccc(cc1Cl)Cl	0.98	1.0
Compound_411	OCC(c1ccccc1)(N(=O)=O)CO	0.63	1.0
Compound_412	CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC	0.83	1.0
Compound_413	Nc1ccc(cc1)S(=O)(=O)Nc1cccc2c1nc(C)cc2	0.22	0.0
Compound_414	FC(C(F)(F)F)C(C(C(F)(F)F)(F)F)F	0.12	0.0
Compound_415	CN1CCN(CC1)C1=c2ccccc2=Nc2c(N1O)cc(Cl)cc2	0.01	0.0
Compound_416	BrCCC1OCCO1	0.93	1.0
Compound_417	CC(CC(CCc1ccccc1)N)C	0.06	0.0
Compound_418	O=c1c2c3[nH]c4ccc5c(c4[nH]c3ccc2c(=O)c2c1cccc2)c(=O)c1c(c5=O)cccc1	0.28	0.0
Compound_419	OC1COCC1	0.9	1.0
Compound_420	CC(CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C)C	0.67	1.0
Compound_421	CCC1=C(C)CNC1=O	0.11	0.0
Compound_422	OC(=O)c1cccc(c1)c1nc2c([nH]1)cccc2	0.21	0.0
Compound_423	OCC1OC(OC2C(OC3C(O)C(O)C(C(C3N=C(N)N)O)N=C(N)N)OC(C2(O)C=O)C)C(C(C1O)O)NC	0.01	0.0
Compound_424	CCOP(=O)(Sc1ccccc1)Sc1ccccc1	0.99	1.0
Compound_425	CCOC(=O)C(Cl)C	0.97	1.0
Compound_426	OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1nc[nH]c1	0.02	0.0
Compound_427	NC(=NCCN1CCCCCCC1)N	0.9	1.0
Compound_428	Brc1cc(Br)c(c(c1)Br)Oc1cc(Br)c(cc1Br)Br	1.0	1.0
Compound_429	OC(=O)C#Cc1ccccc1	0.56	1.0
Compound_430	OCc1onc(c1)NS(=O)(=O)c1ccc(cc1)N	0.03	0.0
Compound_431	COc1cc(C=C(C(=O)C)C(=O)C)cc(c1OC)OC	0.73	1.0
Compound_432	OCCOc1ccc2c(c1)cccc2	0.96	1.0
Compound_433	CON=C(c1csc(n1)N)C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)C	0.0	0.0
Compound_434	CCCCc1ccccc1	0.1	0.0
Compound_435	CCC(OOC(CC)(C)C)(C)C	0.98	1.0
Compound_436	CSSC	0.8	1.0
Compound_437	ClC(C(=O)O)Cl	0.95	1.0
Compound_438	CCCCCCCCCCCCN1CCCC1=O	0.89	1.0
Compound_439	N#CCN(C(C#N)C)CC#N	0.56	1.0
Compound_440	CCOC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.56	1.0
Compound_441	ClCCCOc1cc(ccc1OC)N(=O)=O	0.67	1.0
Compound_442	O=N(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2ON(=O)=O	0.07	0.0
Compound_443	CCCCCCCCCCCCCCCC(=O)NCCCCCCCCC=CCCCCCCCC	0.88	1.0
Compound_444	CC1=CCC2C(C1)C2(C)C	0.9	1.0
Compound_445	CCCC(=O)OC1CCC(=C)C(=CC=C2CCCC3(C2CCC3C(CCCC(C)C)C)C)C1	0.39	0.0
Compound_446	CN(CC(O)(C)C)CCC(c1ccccc1)c1ccccc1	0.03	0.0
Compound_447	O=C(c1ccccc1)NN(C(C)(C)C)C(=O)c1ccccc1	0.86	1.0
Compound_448	Oc1cc(C)c2c3c1C(=O)c1c(O)cc(c4c1c3c1c3c2c(C)cc(c3C(=O)c2c1c4c(O)cc2O)O)O	0.93	1.0
Compound_449	OCC(CNC(=O)c1c(I)c(N(C(=O)C)CC(CN(c2c(I)c(C(=O)NCC(CO)O)c(c(c2I)C(=O)NCC(CO)O)I)C(=O)C)O)c(c(c1I)C(=O)NCC(CO)O)I)O	0.01	0.0
Compound_450	O=Cc1cc(Br)cc(c1N)Br	0.97	1.0
Compound_451	COc1cc2C[C@@H](c2cc1OC)CN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C	0.02	0.0
Compound_452	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)C	0.02	0.0
Compound_453	Nc1cccc(c1)Cl	0.9	1.0
Compound_454	CCCCCCCCCCCCSCc1cc(CSCCCCCCCCCCCC)c(c(c1)C)O	0.84	1.0
Compound_455	CCN[C@H]1C[C@H](C)S(=O)(=O)c2c1cc(s2)S(=O)(=O)N	0.02	0.0
Compound_456	CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F	0.57	1.0
Compound_457	OC(=O)Cc1sc(nc1C)SCC1=C(C(=O)O)N2[C@H](SC1)[C@@H](C2=O)N	0.01	0.0
Compound_458	ClC(c1ccccc1)Cl	0.86	1.0
Compound_459	CCN(CCNC(=O)c1ccc(cc1)N)CC	0.01	0.0
Compound_460	COC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.76	1.0
Compound_461	Clc1cc(c2ccccc2)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_462	NC(=O)N1c2ccccc2CCc2c1cccc2	0.01	0.0
Compound_463	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CCC(=O)C2	0.36	0.0
Compound_464	O=C(Cc1ccccc1)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.0	0.0
Compound_465	CCC1(C/C=C\2/CCCc3c2ccc(c3)OC)C(=O)CCC1=O	0.7	1.0
Compound_466	OC[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](C)[C@H]([C@@H]([C@H]1O)O)N[C@H]1C=C(CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O	0.04	0.0
Compound_467	C=COCCOCCOC=C	0.97	1.0
Compound_468	CC/C(=C\CC1CC=C(C1(C)C)C)/CO	0.13	0.0
Compound_469	[NH3+]C1CC(C)(C)[NH2+]C(C1)(C)C	0.04	0.0
Compound_470	COc1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.32	0.0
Compound_471	CCN1CCCC(C1)OC(=O)C(c1ccccc1)c1ccccc1	0.03	0.0
Compound_472	ClC(=O)Oc1ccccc1	0.98	1.0
Compound_473	ClC(=C(Cl)Cl)C(=C(Cl)Cl)Cl	0.97	1.0
Compound_474	OCC(N(=O)=O)(Br)Br	0.93	1.0
Compound_475	ClCC(COc1ccc(cc1)C(c1ccc(cc1)OCC1CO1)(C)C)O	0.64	1.0
Compound_476	CNCCOc1ccc(cc1)C(=C(c1ccccc1)CC)c1ccc(cc1)O	0.12	0.0
Compound_477	OCCN1CCOC1=O	0.1	0.0
Compound_478	CC(COCC(OC(C)(C)C)C)O	0.5	0.0
Compound_479	OCC(C(c1ccc(cc1)N(=O)=O)OC(=O)CN1CCOCC1)NC(=O)C(Cl)Cl	0.02	0.0
Compound_480	CC(CC(c1ccccc1N1CCCCC1)N)C	0.13	0.0
Compound_481	Clc1ccc(cc1)C(Cl)(Cl)Cl	0.89	1.0
Compound_482	NCc1ccc(cc1)C(=O)O	0.02	0.0
Compound_483	CC(C1CCC2C(=C1)CCC1C2(C)CCCC1(C)C(=O)O)C	0.09	0.0
Compound_484	CCCCCCCCCCCC(=O)N(CCCC)CCCC	0.96	1.0
Compound_485	CNC(=O)Oc1cccc2c1OC(O2)(C)C	0.92	1.0
Compound_486	Nc1nc(NC2CC2)nc(n1)N	0.96	1.0
Compound_487	Brc1cccc(c1)OC1CCCCO1	0.78	1.0
Compound_488	CN(CCC(c1ccccc1)c1ccc(cc1)C)C	0.02	0.0
Compound_489	OC(CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1	0.05	0.0
Compound_490	CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC	0.01	0.0
Compound_491	Cc1cc(oc(=O)c1)C1CCCCC1	0.88	1.0
Compound_492	Oc1cc(Cl)cc(c1)Cl	0.99	1.0
Compound_493	COc1ccc(cc1)C(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_494	OC[C@H]1O[C@@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(=O)N)NC(=O)C([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@H]([C@@](C1)(C)N)O	0.01	0.0
Compound_495	OP1(=O)Oc2ccc3c(c2c2c(O1)ccc1c2cccc1)cccc3	0.82	1.0
Compound_496	OC(COc1ccc(cc1)C(=O)O)CCc1ccc(cc1)C(C)(C)C	0.51	1.0
Compound_497	CC(CC(Cl)(Cl)Cl)(Cl)Cl	0.97	1.0
Compound_498	Cc1ccc2c(c1)nc1c(n2)sc(=O)s1	0.49	0.0
Compound_499	BrC[C@H]1C[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.82	1.0
Compound_500	CCCCCCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(cc1)Nc1ccccc1)CC	0.32	0.0