Index	SMILES	Probability	Label
Compound_1	CCC(=O)Nc1cc(ccc1N=Nc1ccc(cc1)N(=O)=O)N(CCOC(=O)C)CCOC(=O)C	0.34	0.0
Compound_2	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(C)C	0.92	1.0
Compound_3	CCOc1cc([N+]#N)c(cc1NC(=O)c1ccccc1)OCC	0.38	0.0
Compound_4	NNCCc1ccccc1	0.51	1.0
Compound_5	CCCCCCCCOCCCN	0.95	1.0
Compound_6	N#[N+]c1cccc2c1C(=O)c1c(C2=O)cccc1	0.94	1.0
Compound_7	CCCCc1ccc(cc1)O	0.98	1.0
Compound_8	Nc1c(C)cc(c2c1C(=O)c1ccccc1C2=O)NCCC[N+](C)(C)C	0.01	0.0
Compound_9	CCN(CCOC(=O)CCCCC(=O)OCCN(CC)CC)CC	0.3	0.0
Compound_10	N#CCCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)N(=O)=O)CC	0.76	1.0
Compound_11	N#CCCN(c1ccc(c(c1)C)N=Nc1nc2c(s1)cc(cc2)S(=O)(=O)C)CC	0.17	0.0
Compound_12	C=CC(=O)NCOCC(C)C	0.74	1.0
Compound_13	[O-]S(=O)(=O)c1cc(Nc2ccc(c(c2)Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-])c2c(c1N)C(=O)c1c(C2=O)cccc1	0.91	1.0
Compound_14	CCOC(=O)CC(C(=O)OCC)NCCCC(CNC(C(=O)OCC)CC(=O)OCC)C	0.07	0.0
Compound_15	COc1cc(ccc1N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)N=Nc1ccc(cc1C(=O)O)N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(c(c1)C(=O)O)O)N)S(=O)(=O)O)N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)O)N=Nc1ccc(c(c1)C(=O)O)O)N	0.88	1.0
Compound_16	O=C1C=CC(=NNc2ccccc2)C=C1	0.53	1.0
Compound_17	CNc1nc2c(s1)cccc2	0.7	1.0
Compound_18	Cc1ccc(cc1)[C@]1(C)CCCC1(C)C	0.9	1.0
Compound_19	[O-]C(=O)CCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.11	0.0
Compound_20	OC[C@@H]1C=C[C@@H](C1)n1cnc2c1nc(N)nc2Cl	0.38	0.0
Compound_21	N#[N+]c1cccc(c1)Cl	0.97	1.0
Compound_22	COCN1C(=O)N(C2C1N(COC)C(=O)N2COC)COC	0.05	0.0
Compound_23	O=N(=O)c1cc(ccc1N)Cc1ccc(c(c1)N(=O)=O)N	0.91	1.0
Compound_24	Cc1ccc2c(c1)nc(c(n2)C)C	0.95	1.0
Compound_25	COCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.48	0.0
Compound_26	COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F	0.11	0.0
Compound_27	O=C(c1cc2cc3ccccc3cc2cc1O)Nc1ccccc1C	0.86	1.0
Compound_28	OC(COC(=O)C(=C)C)COC(=O)C(=C)C	0.35	0.0
Compound_29	Cc1cnc(c(c1C)C)C	0.85	1.0
Compound_30	CC(=Cc1ccccc1)C(=O)C	0.98	1.0
Compound_31	S=C=Nc1ccc(cc1)Oc1ccc(cc1)N(=O)=O	0.96	1.0
Compound_32	Clc1ccc2c(c1)oc(=O)[nH]2	0.49	0.0
Compound_33	COc1cc(ccc1[N+]#N)c1ccc(c(c1)OC)[N+]#N	0.93	1.0
Compound_34	CNC(=O)CC(=O)C	0.11	0.0
Compound_35	C=CCSSSCC=C	0.06	0.0
Compound_36	CNC(=S)NCC(=C)C	0.43	0.0
Compound_37	COc1ccc(c(c1OC)OC)C=O	0.89	1.0
Compound_38	O=C1OC2(c3c1cccc3)c1ccc(c(c1Oc1c2ccc(c1O)O)O)O	0.85	1.0
Compound_39	CCOc1cc(N=Nc2c(Cl)cc(cc2N(=O)=O)N(=O)=O)c(cc1N(CCOC(=O)C)CCOC(=O)C)NC(=O)C	0.4	0.0
Compound_40	O=Cc1ccc(c(c1O)O)O	0.96	1.0
Compound_41	CCCCOC(=O)CC(=C)C(=O)OCCCC	0.92	1.0
Compound_42	O=c1c2cccc3c2c(c2c1cccc2)cc1n3c(=O)c2c(n1)cccc2	0.07	0.0
Compound_43	OC(=O)C1=CC(=NNc2ccc(cc2)N(=O)=O)C=CC1=O	0.25	0.0
Compound_44	N#CCCN(c1cc(NC(=O)C)c(cc1OC)N=Nc1c(Br)cc(cc1N(=O)=O)N(=O)=O)CC	0.28	0.0
Compound_45	Clc1ccc(cc1)NC(=O)c1c(O)ccc2c1[nH]c1c2cccc1	0.68	1.0
Compound_46	O=C1C=C/C(=N\Nc2ccc(c3c2cccc3)S(=O)(=O)O)/c2c1cccc2	0.94	1.0
Compound_47	CCOCCOCCOCCOCCOCCOCC	0.98	1.0
Compound_48	CCCCCCCCCCCCCCCCCCCCC(=O)O	0.91	1.0
Compound_49	COc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.9	1.0
Compound_50	N#CCCc1ccc(c(c1)C)Oc1c(Cl)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.16	0.0
Compound_51	CCCCNC(=S)N(CCCC)CCCC	0.34	0.0
Compound_52	COc1cc(N=Nc2ccc(cc2)N(=O)=O)c(cc1N)C	0.98	1.0
Compound_53	N#[N+]c1ccc(cc1N(=O)=O)C	0.93	1.0
Compound_54	O=C1c2ccccc2C(=O)c2c1ccc1c2cccc1	1.0	1.0
Compound_55	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1cc(OC)c(cc1OC)Cl	0.93	1.0
Compound_56	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C	0.32	0.0
Compound_57	OC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(c(c2)S(=O)(=O)O)Cl)/C1=O	0.84	1.0
Compound_58	CN(c1ccc(cc1)[C+](c1ccc(cc1)N(C)C)c1ccc(cc1)N(Cc1cccc(c1)S(=O)(=O)O)Cc1cccc(c1)S(=O)(=O)O)C	0.36	0.0
Compound_59	CCCCCCCCc1ccccc1OCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)O	0.62	1.0
Compound_60	Cc1cc(C)c(cc1NC(=O)c1ccccc1)N	0.69	1.0
Compound_61	N#[N+]c1ccccc1N(=O)=O	0.99	1.0
Compound_62	CCOC(=O)N(c1ccccc1)C	0.66	1.0
Compound_63	CCCCCc1ccc(cc1)C(=O)O	0.49	0.0
Compound_64	N#C[C@](N=N[C@](C#N)(CCC(=O)[O-])C)(CCC(=O)[O-])C	0.13	0.0
Compound_65	CC(CCCCCCC(=O)O)C	0.67	1.0
Compound_66	CCCCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCCCC	0.09	0.0
Compound_67	CC(=O)C(Cl)(Cl)C	0.98	1.0
Compound_68	CCCCNS(=O)(=O)c1ccc(c(c1)[N+]#N)OC	0.11	0.0
Compound_69	CC(=O)OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1S(=O)(=O)C)N(=O)=O)CCOC(=O)C	0.72	1.0
Compound_70	COc1cc2c(cc1NC(=O)c1cc3ccccc3cc1O)oc1c2cccc1	0.5	0.0
Compound_71	OCCN(c1ccc(cc1)N=Nc1ccc(cc1)N(=O)=O)CCO	0.7	1.0
Compound_72	CC(Nc1cccc2c1C(=O)c1ccccc1C2=O)C	0.97	1.0
Compound_73	Clc1ccc(cc1)C1=NN(CC1)c1ccc(cc1)S(=O)(=O)N	0.18	0.0
Compound_74	CCCCCCCCCC(SSC(CCCCCCCCC)(C)C)(C)C	0.9	1.0
Compound_75	CCCCCc1cccc(=O)o1	0.94	1.0
Compound_76	N#CCCN(c1ccc(cc1)N=Nc1ccc(cc1C#N)N(=O)=O)CCC(=O)OC	0.34	0.0
Compound_77	OCCN(CP(=O)(OCC)OCC)CCO	0.85	1.0
Compound_78	Nc1ccc(c2c1cccc2)N=Nc1cccc2c1cccc2	0.87	1.0
Compound_79	C1CCC1	0.89	1.0
Compound_80	COc1cc(CNC(=O)CCCCCC(C)C)ccc1O	0.1	0.0
Compound_81	OC(=O)CNC(=O)OCC1c2ccccc2c2c1cccc2	0.04	0.0
Compound_82	O=C1C=CC(=NNc2cc(ccc2O)S(=O)(=O)O)C(=C1)O	0.29	0.0
Compound_83	CCCCCOC(=S)SCC=C	0.98	1.0
Compound_84	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NC(=O)c1ccccc1	0.71	1.0
Compound_85	CCCCCCCCc1c(CCCCCCCC)cccc1O	0.38	0.0
Compound_86	Nc1ccc2c(c1N=Nc1ccc(cc1)N(=O)=O)cccc2	0.99	1.0
Compound_87	C[C@@H](CSS(=O)(=O)C)O	0.45	0.0
Compound_88	CC(N1C(=O)c2c(C1=O)cccc2)C	0.37	0.0
Compound_89	Cc1[nH]c2c(c1C=CC1=[N+](C)c3c(C1(C)C)cccc3)cccc2	0.19	0.0
Compound_90	OS(=O)(=O)c1ccc2c(c1)C1=Nc3[n-]c(c4c3cccc4)N=C3N=C(N=c4[n-]c(=NC2=N1)c1ccccc41)c1c3cccc1	0.93	1.0
Compound_91	CC1=CC=CCC1	0.65	1.0
Compound_92	N#[N+]c1c([O-])[nH]c(=O)[nH]c1=O	0.03	0.0
Compound_93	COc1cnccn1	0.79	1.0
Compound_94	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1N)Nc1cccc(c1)S(=O)(=O)N	0.19	0.0
Compound_95	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	0.94	1.0
Compound_96	CCOP(=O)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.81	1.0
Compound_97	CC(=O)c1cc(Nc2nc(nc(n2)c2ccccc2)Nc2cc(C(=O)C)c(c3c2C(=O)c2ccccc2C3=O)N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.1	0.0
Compound_98	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0.95	1.0
Compound_99	COc1cc(ccc1[N+]#N)Nc1ccccc1	0.95	1.0
Compound_100	CC(COC(=O)c1cc(N)c(c(c1)N)Cl)C	0.75	1.0
Compound_101	[O-]C(=O)C1=NN(C(=O)/C/1=N/Nc1ccc(cc1)S(=O)(=O)[O-])c1ccc(cc1)S(=O)(=O)[O-]	0.45	0.0
Compound_102	C1CCc2c(C1)nccn2	0.77	1.0
Compound_103	NC(=O)c1cc(NC2CCCCC2)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.08	0.0
Compound_104	BrC1=C(C)/C(=C(\c2ccccc2S(=O)(=O)[O-])/c2cc(C(C)C)c(c(c2C)Br)O)/C=C(C1=O)C(C)C	0.91	1.0
Compound_105	O=C1NC(=O)C(C(=O)N1)N=Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-]	0.88	1.0
Compound_106	O=C(c1ccccc1)Nc1cccc2c1C(=O)c1ccccc1C2=O	0.69	1.0
Compound_107	NCCCCCCCCCCC(C)C	0.64	1.0
Compound_108	CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(o1)ccc(c2)Cl)CC	0.4	0.0
Compound_109	CCC(=O)c1ccc2c(c1)N(CC(N(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_110	Cc1ncc2c(n1)CSC2	0.06	0.0
Compound_111	Cc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.89	1.0
Compound_112	CCCCC(CO[P+](=O)OCC(CCCC)CC)CC	0.98	1.0
Compound_113	COc1ccc2c3c1cccc3C(=O)c1c2cccc1	1.0	1.0
Compound_114	COc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.91	1.0
Compound_115	ClC=[N+](C)C	0.29	0.0
Compound_116	ClC1(Cl)CS(=O)(=O)CC1(Cl)Cl	0.9	1.0
Compound_117	O=C1c2ccccc2C(=O)c2c1ccc1c2[nH]c2c(c1=O)c1ccccc1cc2	0.93	1.0
Compound_118	ClC(=O)c1c(I)c(C(=O)Cl)c(c(c1I)N)I	0.75	1.0
Compound_119	N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CCOC(=O)c1ccccc1	0.67	1.0
Compound_120	OCCN(c1ccc(c(c1)C)N=Nc1ccc(cc1Cl)N(=O)=O)CCO	0.52	1.0
Compound_121	Cc1ccc(cc1)[N+](=NCC1N(C)c2c(C1(C)C)cccc2)C	0.18	0.0
Compound_122	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1cccc(c1)S(=O)(=O)[O-])C)C)C	0.69	1.0
Compound_123	Oc1cc(=O)[nH]c(n1)C	0.07	0.0
Compound_124	CCOC(=O)NN	0.84	1.0
Compound_125	O=C(c1ccccc1)OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1	0.87	1.0
Compound_126	Clc1cc(Cl)c2c(c1)c(=O)c1c([nH]2)c2C(=O)c3ccccc3C(=O)c2c(c1)N	0.71	1.0
Compound_127	CCOc1ccc2c(c1)sc(n2)NC(=O)CC(=O)C	0.68	1.0
Compound_128	OCCNc1ccc(cc1Cl)N=Nc1ccc(cc1)N(=O)=O	0.7	1.0
Compound_129	CCCCN(c1ccc(cc1)/C=C(/C(=O)OCC)\C#N)CCCl	0.62	1.0
Compound_130	O=C1c2ccc3c(c2C(=O)c2c1c1[nH]c4ccccc4c(=O)c1cc2)[nH]c1c(c3=O)cccc1	0.52	1.0
Compound_131	O=C1c2c(ccc(c2C(=O)c2c1cccc2)NC(=O)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1)NC(=O)c1ccc2c(c1N)C(=O)c1c(C2=O)cccc1	0.41	0.0
Compound_132	O=C(c1cc2oc3c(c2cc1O)cccc3)Nc1cccc2c1cccc2	0.57	1.0
Compound_133	OCCNc1cccc2c1C(=O)c1c(C2=O)cccc1	0.04	0.0
Compound_134	OCCNc1ccc(c2c1C(=O)c1c(C2=O)cccc1)NCCO	0.03	0.0
Compound_135	CNc1cc(C(=O)N)c(c2c1C(=O)c1ccccc1C2=O)N	0.28	0.0
Compound_136	O=C(c1ccccc1)Cc1ccccc1	0.9	1.0
Compound_137	CCCCCCCCCCCCOCCOCCOCCOCCOP(=O)(O)O	0.94	1.0
Compound_138	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC	0.95	1.0
Compound_139	OCCN(c1ccc(c(c1)Cl)N=Nc1ccc(cc1)N(=O)=O)CCO	0.7	1.0
Compound_140	OCCNC(C)(C)C	0.09	0.0
Compound_141	C=CCOC(=O)CC1CCCCC1	0.99	1.0
Compound_142	O=C1C=CC(=O)c2c1c(O)ccc2O	0.72	1.0
Compound_143	CC(C1CCCC(C1)(C)C)OC(COC(=O)C1CC1)(C)C	0.82	1.0
Compound_144	Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccccc1O	0.99	1.0
Compound_145	O=C1C=CC(=O)c2c1c(O)ccc2	0.96	1.0
Compound_146	Cc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)ccc1	1.0	1.0
Compound_147	CCC(c1cc(cc(c1OC(=O)C=C(C)C)N(=O)=O)N(=O)=O)C	0.7	1.0
Compound_148	COc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2)O	0.99	1.0
Compound_149	Cc1c(C)ccc(c1C)C	0.93	1.0
Compound_150	ClCCN(C(=O)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2OP(=O)(O)O)C)CCCl	0.58	1.0
Compound_151	C1OC(=O)C=C1	0.91	1.0
Compound_152	O=N(=O)c1cc(N/N=C/2\C(=O)C=Cc3c2cccc3)c(c(c1)N(=O)=O)O	0.43	0.0
Compound_153	C=CCc1ccc(cc1)O	0.97	1.0
Compound_154	Clc1ccc(c(c1Cl)C(=O)O)Cl	0.95	1.0
Compound_155	C1CCOCO1	0.96	1.0
Compound_156	Cc1ccccc1N/N=C/1\C=CC(=O)c2c1cccc2	0.36	0.0
Compound_157	OC(=O)CCC1(CCC(=O)O)CCCC(C1=O)(CCC(=O)O)CCC(=O)O	0.2	0.0
Compound_158	CCCCCCCCCCCCCOP(=O)(O)O	0.93	1.0
Compound_159	Nc1ccc(c(c1)N)Cl	0.97	1.0
Compound_160	SCC(C)C	0.95	1.0
Compound_161	CCC(S)C	0.93	1.0
Compound_162	COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2cc1O)C	0.69	1.0
Compound_163	CCc1cc(ccc1N)Cc1ccc(cc1)N	0.8	1.0
Compound_164	[O-]S(=O)(=O)c1cc2nc3c([n+](c2cc1Nc1ccccc1)c1ccccc1)cc(c1c3cccc1S(=O)(=O)[O-])Nc1ccccc1	0.97	1.0
Compound_165	Oc1ccc(c2c1C(=O)c1c(ccc(c1C2=O)Nc1ccccc1)Nc1ccccc1)O	0.93	1.0
Compound_166	CCN(c1ccc2c(c1)oc1c(c2)c2nc3c(n2c(=N)c1C#N)cccc3)CC	0.03	0.0
Compound_167	OCCN(c1ccc(c(c1)Cl)N=Nc1c(Br)cc(cc1Br)N(=O)=O)CCO	0.7	1.0
Compound_168	CC(=O)c1ccc(c(c1O)O)O	0.98	1.0
Compound_169	CCC1COCN1	0.95	1.0
Compound_170	COC(OC)C	0.81	1.0
Compound_171	Cc1ccco1	0.96	1.0
Compound_172	Nc1ccccc1Nc1ccccc1	0.92	1.0
Compound_173	CC(CC(=O)Cc1ccccc1)C	0.96	1.0
Compound_174	CCc1nccc(c1)C(=S)N	0.02	0.0
Compound_175	CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C	0.56	1.0
Compound_176	CC(Cc1ccccc1)C	0.97	1.0
Compound_177	Nc1ccc(cc1)N=Nc1ccc(cc1)N(C)C	0.68	1.0
Compound_178	CCCCCCOC(=O)Cc1ccccc1	0.97	1.0
Compound_179	CC(CON=O)C	0.9	1.0
Compound_180	BrCC(=O)OCc1ccccc1	0.86	1.0
Compound_181	Clc1cccc(c1)NC(=O)c1cc2ccccc2cc1O	0.94	1.0
Compound_182	COC(=O)C(C)C	0.93	1.0
Compound_183	Nc1cnccc1N	0.05	0.0
Compound_184	[O-]c1ccc2c(c1)Oc1c([N+]2=O)ccc(c1)O	0.86	1.0
Compound_185	Cc1cnc(cn1)C(=O)O	0.11	0.0
Compound_186	IOc1cc(C)c(cc1C(C)C)c1cc(C(C)C)c(cc1C)OI	0.95	1.0
Compound_187	COc1ccc2c(c1)cc(c(c2)O)C(=O)Nc1ccccc1C	0.91	1.0
Compound_188	ClC(=CC1C(C1(C)C)C(=O)O)Cl	0.97	1.0
Compound_189	CCCOC	0.94	1.0
Compound_190	BrC(Br)(Br)Br	0.99	1.0
Compound_191	COC1CCCC1	0.95	1.0
Compound_192	CCC(CC)(C)C	0.97	1.0
Compound_193	CCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N	0.92	1.0
Compound_194	O=C1c2ccccc2C(=O)c2c1cc(N(=O)=O)c(c2O)O	0.92	1.0
Compound_195	COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1)S(=O)(=O)Cc1ccccc1	0.64	1.0
Compound_196	CCCCC(=O)O[C@@]1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)C(=O)CO	0.02	0.0
Compound_197	COC=CC(=O)OC	0.68	1.0
Compound_198	Clc1ccc(c(c1)N(=O)=O)N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccc(c(c1)Cl)NC(=O)c1cc2ccccc2c(c1O)N=Nc1ccc(cc1N(=O)=O)Cl	0.63	1.0
Compound_199	Oc1ccc2c(c1)ccc(c2)O	1.0	1.0
Compound_200	Cc1cnccc1C	0.94	1.0
Compound_201	COc1ccc(c(c1)C)NC(=O)c1cc2ccc3c(c2cc1O)[nH]c1c3cccc1	0.73	1.0
Compound_202	Nc1ccc(cc1C)C(=C1C=CC(=Nc2ccccc2S(=O)(=O)O)C=C1)c1ccc(cc1)Nc1ccccc1	0.69	1.0
Compound_203	CCCCOCc1ccccc1	0.95	1.0
Compound_204	CCC(CC(C)C)C	0.89	1.0
Compound_205	CCCC(O)(C)C	0.7	1.0
Compound_206	CCCCC(C)(C)C	0.95	1.0
Compound_207	C=CCCC(=O)O	0.6	1.0
Compound_208	CC1CC1	0.91	1.0
Compound_209	CN(c1ccc(cc1)C(c1ccccc1Cl)(c1ccc(cc1)N(C)C)O)C	0.99	1.0
Compound_210	COCCOCCOc1cc(O)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.47	0.0
Compound_211	OCCNc1ccc(cc1OCCO)N(=O)=O	0.14	0.0
Compound_212	CN(C(=O)N)C	0.3	0.0
Compound_213	C=CC(=C)CCC=C(CC/C=C(/C=O)\C)C	0.44	0.0
Compound_214	O=C1c2ccccc2C(=O)c2c1c(O)c(c(c2)O)O	0.98	1.0
Compound_215	CCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)CCCN=C(N)N	0.12	0.0
Compound_216	Clc1ccc(c2c1cccc2)O	1.0	1.0
Compound_217	Nc1ccc(cc1)N=Nc1ccc(c2c1cccc2)N	0.77	1.0
Compound_218	Clc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)[O-])/N=N/c1ccc(cc1S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.96	1.0
Compound_219	Brc1cc(Br)c(c(c1)C(C1CCCCC1)(N)C)N	0.25	0.0
Compound_220	CC=CCO	0.94	1.0
Compound_221	COC(=O)CCN(c1ccc(c(c1)NC(=O)C)N=Nc1ccc(cc1)N(=O)=O)CCC(=O)OC	0.33	0.0
Compound_222	CNC(=O)c1ccccc1	0.76	1.0
Compound_223	NC(=S)Nc1ccccc1C	0.78	1.0
Compound_224	Brc1ccc(c(c1)C)Br	0.98	1.0
Compound_225	COC(=O)c1cccc(c1)Br	0.99	1.0
Compound_226	Clc1ccc2c(c1)c1nn(c3c1c(c2=O)ccc3)c1c(cc2c3c1cccc3C(=O)c1c2cccc1)C(C)C	0.97	1.0
Compound_227	Clc1nc(nc(n1)Nc1cccc(c1)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)N=Nc1c(N)c2c(cc1S(=O)(=O)O)cc(c(c2O)N=Nc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cccc(c1)S(=O)(=O)O)S(=O)(=O)O	0.97	1.0
Compound_228	CCn1c(O)c(N=Nc2cc(Nc3nc(Cl)nc(n3)Cl)c(cc2S(=O)(=O)O)S(=O)(=O)O)c(c(c1=O)C(=O)N)C	0.17	0.0
Compound_229	Cc1cc2sc(nc2cc1CSC(=[N+](C)C)N(C)C)c1ccc(cc1)/N=N/c1ccc(cc1)c1sc2c(n1)cc(c(c2)C)CSC(=[N+](C)C)N(C)C	0.11	0.0
Compound_230	CCc1c(O)c2C(=O)c3cc(O)c(c(c3C(=O)c2c(c1C(=O)C)O)C(=O)O)C(=O)O	0.83	1.0
Compound_231	Oc1ccc(cc1)Nc1ccc(c(c1)C)N	0.98	1.0
Compound_232	CCOc1ccc(cc1)O	0.99	1.0
Compound_233	CCCNc1ccccc1	0.52	1.0
Compound_234	OCC1(CO)COCOC1	0.79	1.0
Compound_235	COc1cc(N=Nc2ccc(cc2)N)c(cc1N)C	0.76	1.0
Compound_236	O=c1c2ccc3c4c2c(c2c1cccc2)ccc4n1c2c3ccc3c2c(n1)c1ccccc1c3=O	0.56	1.0
Compound_237	COc1ccc(c2c1C(=O)c1c(C2=O)ccc2c1[nH]c1c2cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.74	1.0
Compound_238	O=C1c2ccccc2C(=O)c2c1c1c3nc4ccccc4nc3c3c4c1n2S(=O)(=O)c4ccc3	0.6	1.0
Compound_239	CC(SC(C)C)C	0.97	1.0
Compound_240	N#Cc1cccc(c1)C#N	0.98	1.0
Compound_241	COCC(=O)OC	0.78	1.0
Compound_242	CCCSSCCC	0.92	1.0
Compound_243	CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)Cc1c(F)cccc1Cl	0.83	1.0
Compound_244	CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)C	0.72	1.0
Compound_245	N#CCCOCc1ccccc1	0.95	1.0
Compound_246	CCOC(=O)C(=Cc1ccc(cc1)C=C(C(=O)OCC)C(=O)OCC)C(=O)OCC	0.31	0.0
Compound_247	COc1ccc(cc1N=Nc1ccc(cc1N)N)N=Nc1ccc(cc1N)N	0.56	1.0
Compound_248	O=C1c2c(Br)c(Br)ccc2c2c3c1cc(Cl)c1c3c3c(c2)c(Cl)cc2c3c(c1)c1ccccc1C2=O	1.0	1.0
Compound_249	COc1cc(N)c(cc1NC(=O)c1ccccc1)Cl	0.86	1.0
Compound_250	COc1cc(NC(=O)c2ccccc2)c(cc1NC(=O)CC(=O)c1ccccc1)OC	0.51	1.0
Compound_251	Oc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1NC(=O)c1ccccc1)NC(=O)c1ccccc1	0.89	1.0
Compound_252	O=C(C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.55	1.0
Compound_253	O=C(c1cccc(c1)C(=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1cccc(c1C2=O)NC(=O)c1ccccc1	0.71	1.0
Compound_254	O=C(c1cccc(c1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.7	1.0
Compound_255	Clc1cc2S/C(=C/3\Sc4c(C3=O)c(C)c(cc4Cl)Cl)/C(=O)c2c(c1)C	0.82	1.0
Compound_256	Nc1c(cc(c2c1C(=O)c1ccccc1C2=O)NC(=O)c1ccccc1)c1nc2c(s1)cc1c(c2)C(=O)c2c(C1=O)cccc2	0.61	1.0
Compound_257	C1CCC(CC1)P(c1ccccc1)c1ccccc1	0.97	1.0
Compound_258	CNc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.98	1.0
Compound_259	CCN(c1ccc(cc1)N=Nc1ccc(cc1OC)N(=O)=O)CC	0.89	1.0
Compound_260	CCN(c1cccc(c1)NC(=O)C)CC	0.49	0.0
Compound_261	CC(Nc1nc(nc(n1)c1ccccc1)Nc1cc(Br)c(c2c1C(=O)c1ccccc1C2=O)N)C	0.7	1.0
Compound_262	O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.92	1.0
Compound_263	Clc1ccc(c(c1)N(=O)=O)N/N=C/1\C(=O)C=Cc2c1cccc2	0.8	1.0
Compound_264	COc1cc(ccc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1ccccc1C)N(=O)=O	0.43	0.0
Compound_265	COc1ccccc1NC(=O)C1=Cc2ccccc2/C(=N/Nc2ccc(cc2N(=O)=O)Cl)/C1=O	0.38	0.0
Compound_266	Nc1ccc(c(c1)N)N=Nc1cccc2c1cccc2	0.48	0.0
Compound_267	Nc1ccc(c2c1cccc2)N=Nc1ccc(c2c1cccc2)N=Nc1cccc2c1cccc2	0.91	1.0
Compound_268	O=C(c1ccc(cc1)C(=O)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1)Nc1cccc2c1C(=O)c1c(C2=O)c(ccc1)NC(=O)c1ccccc1	0.71	1.0
Compound_269	O=c1c(c2ccccc2)c2c3ccccc3n3c2c2n1c1ccccc1c2c(c3=O)c1ccccc1	0.19	0.0
Compound_270	Clc1ccc2c(c1)c(=O)c1c3=c2c2c4cccc5c4=c(c2c3ccc1)c1ccc(cc1c5=O)Cl	0.86	1.0
Compound_271	COc1ccc(cc1)n1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)c1ccc(cc1)OC	0.53	1.0
Compound_272	CCCCCCCCCCCCSCCC(=O)OCCOCCOCCOCCOC(=O)CCSCCCCCCCCCCCC	0.87	1.0
Compound_273	COc1c(OC)cc(cc1OC)O	0.62	1.0
Compound_274	CCN(c1ccc(c(c1)NC(=O)CCl)N=Nc1ccc(cc1C#N)N(=O)=O)CC	0.64	1.0
Compound_275	CN1C(=O)C(=NNc2cccc(c2)N(=O)=O)C(=O)c2c1cccc2	0.11	0.0
Compound_276	Cc1ccc(cc1)c1ccccc1	0.89	1.0
Compound_277	ClC(=O)CCc1ccccc1	0.95	1.0
Compound_278	CC(CCC(=O)O)C	0.34	0.0
Compound_279	CCCCCCCCCCCCc1ccccc1Nc1cccc2c1cccc2	0.53	1.0
Compound_280	O=C1C=Cc2c(/C/1=N/Nc1cccc(c1)N(=O)=O)cccc2	0.73	1.0
Compound_281	CCOc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1	0.95	1.0
Compound_282	N[C@H](c1ccccc1)C(=O)N	0.07	0.0
Compound_283	O=c1c(Cl)c(Nc2ccccc2)c(=O)c2=c1[nH]c1ccccc1s2	0.3	0.0
Compound_284	Oc1c2C(=O)c3ccccc3C(=O)c2c(c(c1Oc1ccc(cc1)S(=O)(=O)O)S(=O)(=O)O)O	0.67	1.0
Compound_285	Clc1nc(Nc2ccc3c(c2)C=C(/C(=N/Nc2ccccc2S(=O)(=O)O)/C3=O)S(=O)(=O)O)nc(n1)Cl	0.68	1.0
Compound_286	NCCN1CCN(CC1)CCN	0.06	0.0
Compound_287	CC(=O)Nc1cc(ccc1N=Nc1cc2c(c(c1)S(=O)(=O)O)cccc2S(=O)(=O)O)Nc1nc(N)nc(n1)Cl	0.93	1.0
Compound_288	CCCCSC(=C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C)SCCCC	0.34	0.0
Compound_289	Clc1ccc2c(c1)c(=O)c1c([nH]2)c2c(cc1Nc1nc(nc3c1cc1c(c3)C(=O)c3c(C1=O)cccc3)c1ccccc1)C(=O)c1c(C2=O)cccc1	0.62	1.0
Compound_290	CCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCOC(=O)c1ccccc1	0.72	1.0
Compound_291	C=CC(OC(=O)N(C)C)(CCC=C(C)C)C	0.51	1.0
Compound_292	OCCOCN1C(=O)N(C2C1N(COCCO)C(=O)N2COCCO)COCCO	0.02	0.0
Compound_293	CCNc1ccc(c2c1cccc2)C(c1ccc(cc1)N(C)C)(c1ccc(cc1)N(C)C)O	0.65	1.0
Compound_294	CC(=O)Nc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.73	1.0
Compound_295	CC(CCCCCCCO[P+](=O)Oc1ccccc1)C	0.97	1.0
Compound_296	CCCCCCCCP(=O)(CCCCCCCC)O	0.86	1.0
Compound_297	CCC(OC(CC)C)C	0.87	1.0
Compound_298	CN(c1c(C)n(n(c1=O)c1ccccc1)C)CS(=O)(=O)[O-]	0.21	0.0
Compound_299	COC(=O)C1(CC1)C(=O)OC	0.31	0.0
Compound_300	O=n1ccccc1	0.69	1.0
Compound_301	OCCN(C(CO)(CO)CO)CCO	0.05	0.0
Compound_302	O=S(=O)(c1cc(ccc1/C=C/c1ccccc1)n1nc2c(n1)c1ccccc1cc2)Oc1ccccc1	0.96	1.0
Compound_303	O=C1NCNCN1	0.3	0.0
Compound_304	CCCCOCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(COCCCC)OCC1OC1)(C)C)OCC1OC1	0.85	1.0
Compound_305	CC(CCCCCCC(=O)OCC(COC(=O)CCCCCCC(C)C)(COC(=O)CCCCCCC(C)C)COC(=O)CCCCCCC(C)C)C	0.65	1.0
Compound_306	Cc1ccc2c(n1)c(O)c(cc2Cl)Cl	0.38	0.0
Compound_307	NCC(CN)(C)C	0.33	0.0
Compound_308	CCN(c1ccc(cc1)/C(=C/1\C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C)c(c(c1)C(=O)O)O)CC	0.32	0.0
Compound_309	CCN(c1ccc(c(c1)Cl)/C(=C\1/C=C(C)C(=O)C(=C1)C(=O)O)/c1cc(C)c(c(c1)C(=O)O)O)CC	0.12	0.0
Compound_310	CC(=O)Nc1cccc(c1)N(C)C	0.77	1.0
Compound_311	CC(C(Cl)C)Cl	0.95	1.0
Compound_312	ClCC(OP(=O)(OC(CCl)C)OCC(Cl)C)C	0.98	1.0
Compound_313	CCCC(=O)O[C@@]1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)CCC12C)C(=O)CC	0.32	0.0
Compound_314	c1ccc2c(c1)n1CCCc1n2	0.13	0.0
Compound_315	CC(=O)c1ccc2c(c1)CCCC2	0.9	1.0
Compound_316	CC(=O)Nc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NC(=O)C	0.44	0.0
Compound_317	CCCCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)CO	0.52	1.0
Compound_318	OCC(COCC(CO)(CO)CO)(COCC(CO)(CO)CO)CO	0.38	0.0
Compound_319	NCC(C)C	0.34	0.0
Compound_320	CC(CO)Cl	0.87	1.0
Compound_321	CC(=O)/C=C/C1C(=C)CCCC1(C)C	0.92	1.0
Compound_322	CCC1=CCCC(C21C=CC(O2)C)(C)C	0.55	1.0
Compound_323	Clc1ccc(cc1)S(=O)(=O)c1ccccc1	0.99	1.0
Compound_324	ClCC1(CCl)C(=C)C2(C(C1(Cl)C(C2Cl)Cl)(Cl)Cl)Cl	0.97	1.0
Compound_325	OS(=O)(=O)c1ccc(cc1)N=C1C=CC(=C(c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)c2ccc(cc2)Nc2ccc(cc2)S(=O)(=O)O)C=C1	0.5	0.0
Compound_326	Clc1ccc2c(c1)n1c(=O)c3ccc4c5c3c(c1n2)ccc5c1n(c4=O)c2c(n1)ccc(c2)Cl	0.65	1.0
Compound_327	CC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O	0.97	1.0
Compound_328	CCCCNS(=O)(=O)c1ccc(c(c1)N)OC	0.09	0.0
Compound_329	CC(=O)C(=C)C	0.91	1.0
Compound_330	Oc1c(O)ccc2c1C(=O)c1c(C2=O)c(O)ccc1O	0.98	1.0
Compound_331	CCOC(=O)CCCC(=O)OCC	0.96	1.0
Compound_332	O=C1c2ccccc2C(=O)c2c1ccc(c2N)C	0.92	1.0
Compound_333	Nc1cccc2c1C(=O)c1ccccc1C2=O	0.45	0.0
Compound_334	Oc1cc(cc2c1c(cc(c2)S(=O)(=O)O)NS(=O)(=O)c1ccccc1)S(=O)(=O)O	0.76	1.0
Compound_335	Nc1cccc2c1cccc2O	1.0	1.0
Compound_336	CC(=CCC1=C(O)c2c(C(=O)C1=O)cccc2)C	0.75	1.0
Compound_337	CCN(N(=O)=O)CCON(=O)=O	0.66	1.0
Compound_338	Nc1ccc2c(c1N=Nc1ccccc1)cccc2	0.71	1.0
Compound_339	Cc1cccc(c1C)C(c1c[nH]cn1)C	0.04	0.0
Compound_340	Oc1ccc(cc1)Nc1ccc2c(c1)c1ccccc1[nH]2	0.99	1.0
Compound_341	CCCCCCCCCCCCCCCCCC(=O)NCCN	0.31	0.0
Compound_342	Cc1cc(C)c(c(c1)S(=O)(=O)O)N	0.8	1.0
Compound_343	CC(c1ccccc1O)C	0.99	1.0
Compound_344	Cc1ccc(c(c1)C)C(=O)C	0.98	1.0
Compound_345	O=C1C=CC(=NNc2ccc(c(c2)S(=O)(=O)[O-])/C=C/c2ccc(cc2S(=O)(=O)[O-])NN=C2C=CC(=O)C=C2)C=C1	0.93	1.0
Compound_346	Cc1ccc2c(n1)cccc2	0.99	1.0
Compound_347	COc1cc(ccc1NC(=O)c1cc2ccccc2cc1O)c1ccc(c(c1)OC)NC(=O)c1cc2ccccc2cc1O	0.86	1.0
Compound_348	CCOC(=O)C=O	0.89	1.0
Compound_349	C1CCC(CC1)C1CCCCC1	0.93	1.0
Compound_350	COc1ccc(cc1NC(=O)c1cc2ccccc2cc1O)OC	0.76	1.0
Compound_351	Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.89	1.0
Compound_352	Clc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1O	0.94	1.0
Compound_353	CC(CCCC(=O)C)C	0.59	1.0
Compound_354	O=N(=O)c1ccc(cc1)c1ccccc1	0.99	1.0
Compound_355	N#CCc1ccc(c(c1)OC)OC	0.84	1.0
Compound_356	c1ccc2c(c1)cc(cc2)Nc1ccc(cc1)Nc1ccc2c(c1)cccc2	0.99	1.0
Compound_357	OCC(c1ccccc1)O	0.54	1.0
Compound_358	CCCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.94	1.0
Compound_359	OS(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(ccc1S(=O)(=O)O)Nc1cc(c(c2c1C(=O)c1ccccc1C2=O)N)S(=O)(=O)O	0.87	1.0
Compound_360	Clc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)N(c2ccc3c(c2)cc(c(c3O)N=Nc2ccc3c(c2S(=O)(=O)O)cccc3S(=O)(=O)O)S(=O)(=O)O)C)nc(n1)N(c1ccc2c(c1)cc(c(c2O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2S(=O)(=O)O)S(=O)(=O)O)C	0.92	1.0
Compound_361	Clc1nc(nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)S(=O)(=O)O)Nc1ccc(c(c1)S(=O)(=O)O)C=Cc1c(cccc1S(=O)(=O)O)Nc1nc(Cl)nc(n1)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1ccc2c(c1S(=O)(=O)O)cccc2)S(=O)(=O)O	0.92	1.0
Compound_362	OS(=O)(=O)c1cc2cc(cc(c2cc1N=Nc1ccc(cc1NC(=O)N)Nc1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Cl)nc(n2)Nc2ccc(c(c2)NC(=O)N)N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl)S(=O)(=O)O)S(=O)(=O)O	0.88	1.0
Compound_363	CC(OC(=O)COc1ccc(cc1Cl)Cl)C	0.95	1.0
Compound_364	CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)O	0.24	0.0
Compound_365	S=C(N1CCCCC1)SSC(=S)N1CCCCC1	0.2	0.0
Compound_366	CCCCCCCCOC(=O)c1ccccc1	0.98	1.0
Compound_367	CCCCOC(=O)COc1ccc(cc1Cl)Cl	0.95	1.0
Compound_368	ClCc1ccc(cc1Cl)Cl	0.68	1.0
Compound_369	COc1ccc(cc1N)Cl	0.99	1.0
Compound_370	O=N(=O)c1cc(ccc1Nc1ccccc1)N(=O)=O	0.95	1.0
Compound_371	S=C1NCCS1	0.28	0.0
Compound_372	CCN(S(=O)(=O)c1ccc(c(c1)N)OC)CC	0.31	0.0
Compound_373	CCC(C=O)CC	0.97	1.0
Compound_374	Clc1ccccc1n1[nH]nnc1=O	0.04	0.0
Compound_375	COc1cc(NC(=O)c2ccccc2)c(cc1N)C	0.92	1.0
Compound_376	NCCCCC(C(=O)O)NCN/C(=C/1\C(=O)C(N(C)C)[C@H]2[C@](C1=O)(O)C(=O)C1=C(O)c3c([C@@](C1C2)(C)O)cccc3O)/O	0.02	0.0
Compound_377	CP(=O)(O)O	0.24	0.0
Compound_378	CC(=O)NCCN	0.27	0.0
Compound_379	CCCCCCCCCCCC(=O)Oc1ccc(cc1)C	0.95	1.0
Compound_380	CCCCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCCCC	0.85	1.0
Compound_381	OC(=O)c1ccc(cn1)C(=O)O	0.01	0.0
Compound_382	O=C1CSCC1	0.7	1.0
Compound_383	O=C1CCCS1	0.95	1.0
Compound_384	CCOC(=O)CCc1ccco1	0.89	1.0
Compound_385	CCCCCCC#CC(=O)OCC	0.98	1.0
Compound_386	CCOC(=O)CCCc1ccccc1	0.97	1.0
Compound_387	CCC1(CC)CC1	0.79	1.0
Compound_388	O=Cc1ccc[nH]1	0.87	1.0
Compound_389	COc1cc2O[C@@H]3[C@H](c2c2c1c(=O)c1c(o2)cccc1O)C=CO3	0.94	1.0
Compound_390	CC[N+](CC)(CC)C	0.16	0.0
Compound_391	CCNCCCNCC	0.78	1.0
Compound_392	CCc1ccccn1	0.89	1.0
Compound_393	COC(=O)c1ccccc1N(C)C	0.78	1.0
Compound_394	c1ccc2c(c1)c(C#Cc1ccccc1)c1c(c2C#Cc2ccccc2)cccc1	0.99	1.0
Compound_395	OCCN(C(=O)c1cc2ccccc2cc1O)CCO	0.04	0.0
Compound_396	CCOC(=O)CCC1CCCCC1	0.98	1.0
Compound_397	c1ccc(cc1)NC(=Nc1ccccc1)Nc1ccccc1	0.11	0.0
Compound_398	CCCCC(COCC(CCCC)CC)CC	0.94	1.0
Compound_399	CSCC=C	0.87	1.0
Compound_400	Brc1ccc(cc1)Oc1ccccc1	1.0	1.0
Compound_401	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21	0.89	1.0
Compound_402	CCOCO	0.99	1.0
Compound_403	OCNc1nc(NCO)nc(n1)NCO	0.39	0.0
Compound_404	Nc1ccc(cc1)Oc1ccc(cc1)Cl	0.98	1.0
Compound_405	C=CCCCOC(=O)C(N(C(=O)n1cncc1)Cc1ccco1)CC	0.04	0.0
Compound_406	SCC(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS	0.51	1.0
Compound_407	CCc1cnc(c(c1)C(=O)O)C(=O)O	0.01	0.0
Compound_408	CC(=O)Nc1cccc(c1)N	0.82	1.0
Compound_409	[O-]C(=O)C(=O)CS	0.28	0.0
Compound_410	C=CCN(CC=C)CC=C	0.24	0.0
Compound_411	Oc1cccc2c1OCCO2	0.92	1.0
Compound_412	CC(=NNc1ccccc1)C	0.74	1.0
Compound_413	Clc1ccc(cc1)SCc1ccc(cc1)Cl	0.85	1.0
Compound_414	CC(/C=C/C(=O)[O-])C	0.58	1.0
Compound_415	O=c1oc(=O)n(c2c1cccc2)C	0.02	0.0
Compound_416	BrCCc1ccccc1	0.9	1.0
Compound_417	CN(Cc1ccc(cc1)O)C	0.29	0.0
Compound_418	CCCCCCC(Nc1ccc(cc1)NC(CCCCCC)C)C	0.35	0.0
Compound_419	CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(cc1)O	0.6	1.0
Compound_420	Cc1ccc2c(c1)nc(o2)/C=C/c1nc2c(o1)ccc(c2)C	0.77	1.0
Compound_421	CC(NCC(OC(=O)/C=C/C(=O)OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C)COc1ccc(cc1)COCCOC(C)C)C	0.02	0.0
Compound_422	CCCCCCCCCC(=O)OCCCCCC	0.95	1.0
Compound_423	C=CCOC(=O)c1ccccc1O	0.95	1.0
Compound_424	CCCCOc1ccc2c(c1)cccc2	0.97	1.0
Compound_425	O=Nc1ccc(cc1)O	0.96	1.0
Compound_426	ClC(=S)Oc1ccc2c(c1)cccc2	0.98	1.0
Compound_427	CCCC(CO)C	0.97	1.0
Compound_428	CCOC(=O)CBr	0.99	1.0
Compound_429	CCc1cc(Cc2cc(C)c(c(c2)CC)N2C(=O)C=CC2=O)cc(c1N1C(=O)C=CC1=O)C	0.39	0.0
Compound_430	CC(OC(=O)OOC(=O)OC(C)C)C	0.75	1.0
Compound_431	CC(OC(=O)C(=C)C#N)C	0.9	1.0
Compound_432	CCCCC(=O)OCC(C)C	0.92	1.0
Compound_433	CCCC(CON(=O)=O)(CON(=O)=O)C	0.88	1.0
Compound_434	CCCCCCCC(=O)OCCOCCOCCOC(=O)CCCCCCC	0.85	1.0
Compound_435	Clc1ccc(cc1)Br	0.99	1.0
Compound_436	Nc1ccc(cc1)Br	0.97	1.0
Compound_437	C=CC(=O)OCCC#N	0.98	1.0
Compound_438	CC(=O)NN	0.88	1.0
Compound_439	BrCC#C	0.83	1.0
Compound_440	CCC#C	0.97	1.0
Compound_441	ClCCBr	0.79	1.0
Compound_442	ClCCOP(OCCCl)O	0.99	1.0
Compound_443	CC(CCC(C)(C)C)(C)C	0.94	1.0
Compound_444	OCCN1CC1	0.43	0.0
Compound_445	O=C1CCSCC1	0.81	1.0
Compound_446	Nc1ccc(cn1)Cl	0.95	1.0
Compound_447	CCC(=O)c1ccc[nH]1	0.48	0.0
Compound_448	CSc1ccccc1O	0.86	1.0
Compound_449	CCCc1ccccc1C	0.57	1.0
Compound_450	CCCc1cccc(c1)C	0.59	1.0
Compound_451	CCCc1ccc(cc1)C	0.88	1.0
Compound_452	BrCCC(C)C	0.94	1.0
Compound_453	COc1cc(/C=C/C(=O)C)ccc1O	0.42	0.0
Compound_454	NC(=O)CC(=O)N	0.06	0.0
Compound_455	CCCCCCCCCc1ccccc1	0.95	1.0
Compound_456	CCCCCCCOC(=O)c1ccc(cc1)O	0.99	1.0
Compound_457	N#Cc1c(Cl)nc(c(c1c1ccccc1)C#N)Cl	0.98	1.0
Compound_458	C=CCOC(=O)c1cccc(c1)C(=O)OCC=C	0.98	1.0
Compound_459	Brc1ccccn1	1.0	1.0
Compound_460	Cc1occc1C(c1ccco1)(S)S	0.44	0.0
Compound_461	OCCNC(C)C	0.65	1.0
Compound_462	CCC=CC	0.9	1.0
Compound_463	SCCCS	0.92	1.0
Compound_464	COCCN	0.89	1.0
Compound_465	C=COC=C	0.97	1.0
Compound_466	NC(=O)CCC(=O)N	0.23	0.0
Compound_467	NC(=O)NNC(=O)N	0.51	1.0
Compound_468	CCCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC	0.83	1.0
Compound_469	BrCCCCBr	0.73	1.0
Compound_470	ClCCCCCl	0.96	1.0
Compound_471	CCCCCS	0.94	1.0
Compound_472	CCCOC=O	0.99	1.0
Compound_473	CCCCCCS	0.97	1.0
Compound_474	CCCSCCC	0.98	1.0
Compound_475	CON(C(=O)Nc1ccc(cc1)Oc1ccc2c(c1)OC(CC2(C)C)(C)OC)C	0.47	0.0
Compound_476	N#CCC(=O)OC(C)(C)C	0.85	1.0
Compound_477	CCCCCCOC(=O)CCCC	0.96	1.0
Compound_478	O=CCCC(C)C	0.9	1.0
Compound_479	CCC/C=C/C(=O)C	0.92	1.0
Compound_480	CCCCCCCCC(=O)N	0.72	1.0
Compound_481	CCCCCCCCCN	0.8	1.0
Compound_482	CC(=O)c1ccncc1	0.91	1.0
Compound_483	Oc1cc(O)c(cc1C)O	0.98	1.0
Compound_484	CCCCOCCOCCCC	0.97	1.0
Compound_485	CCOC(=O)C1CCNCC1	0.22	0.0
Compound_486	CCCCCCc1ccccn1	0.52	1.0
Compound_487	CCCCCCCCCCCCCCCCCCNCCCCCCCCCCCCCCCCCC	0.98	1.0
Compound_488	OS(=O)(=O)CCCNC1CCCCC1	0.06	0.0
Compound_489	O=C1OCC(N1C(=O)C(Br)C)(C)C	0.69	1.0
Compound_490	BrCc1ccc(cc1)c1ccccc1C(=O)OC(C)(C)C	0.96	1.0
Compound_491	CCC(CO)(CO)CC	0.47	0.0
Compound_492	CCCC[P+](Cc1ccc(cc1Cl)Cl)(CCCC)CCCC	0.87	1.0
Compound_493	Nc1c(O)cc(c2c1cccc2)S(=O)(=O)O	0.96	1.0
Compound_494	COc1cc(CCP(=S)(OC)[O-])nc(n1)C(C)(C)C	0.43	0.0
Compound_495	CCOC(=O)[C@@]1(N)C[C@H]1C=C	0.13	0.0
Compound_496	Nc1ccc(c(c1)N(=O)=O)Nc1ccccc1C(=O)O	0.29	0.0
Compound_497	O=C(c1ccccc1C(=O)O)c1ccc(c(c1)N)Cl	0.55	1.0
Compound_498	ClCCc1cc2CC(=O)Nc2cc1Cl	0.77	1.0
Compound_499	Oc1ccc2c(c1)c(cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.79	1.0
Compound_500	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C(=O)O	0.34	0.0
Compound_501	CN(=O)(C)C	0.71	1.0
Compound_502	CCCCC(C(=O)O)(CC)C	0.59	1.0
Compound_503	Cc1cccc(c1[S-])C	0.94	1.0
Compound_504	OC(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)Cl	0.64	1.0
Compound_505	CCC/C=C/C(=O)O	0.86	1.0
Compound_506	SCCCCS	0.97	1.0
Compound_507	CON=C(c1csc(n1)N)C=O	0.21	0.0
Compound_508	SCCCCCCCCS	0.98	1.0
Compound_509	O=Cc1cccn1C	0.56	1.0
Compound_510	COc1ccc(cc1O)C	0.59	1.0
Compound_511	N#Cc1ccc(cc1)N(C)C	0.96	1.0
Compound_512	c1coc(c1)Cc1ccco1	0.88	1.0
Compound_513	CCOc1ccc(cc1)NC(=O)c1nc2c([nH]1)cccc2	0.45	0.0
Compound_514	CCN(c1ccc(cc1)C=O)CC	0.95	1.0
Compound_515	CCOc1ccc(cc1OC)C=O	0.95	1.0
Compound_516	CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCN	0.7	1.0
Compound_517	O=C1OC(=O)c2c1cc(cc2)C(=O)Cl	0.92	1.0
Compound_518	C/C=C/c1ccc2c(c1)OCO2	0.99	1.0
Compound_519	CCCCCCCCS(=O)C(Cc1ccc2c(c1)OCO2)C	0.93	1.0
Compound_520	CN(Cc1ccccc1O)C	0.08	0.0
Compound_521	Cc1ccc2c(c1)c1c(C)cccc1s2	0.99	1.0
Compound_522	O=C(c1ccccc1O)/C=C/c1ccccc1	0.98	1.0
Compound_523	ClC(=O)c1cccc(c1)N(=O)=O	0.98	1.0
Compound_524	OCCN(C(C)C)CCO	0.7	1.0
Compound_525	NNC(=O)C(=O)NC1CC(C)(C)NC(C1)(C)C	0.02	0.0
Compound_526	CCCCCCCCOC(=O)Cc1ccccc1	0.97	1.0
Compound_527	OC(CO)COCC=C	0.84	1.0
Compound_528	O=C(c1c(C)nn(c1Cl)C)Nc1cccc2c1C(C)OC2(C)C	0.94	1.0
Compound_529	O=C=Nc1cccc(c1)N=C=O	0.37	0.0
Compound_530	CCCCOCCOCC(O)C	0.97	1.0
Compound_531	CCC(C1=CC(=NNc2ccc(c(c2)Cl)Cl)C=C(C1=O)C(CC)C)C	0.46	0.0
Compound_532	COC(=O)c1ccccc1C(=O)c1ccc(cc1)OCCN1CCCCC1	0.09	0.0
Compound_533	CC(CCCCCCCCCCCCCCCCCOC(=O)C(C)(C)C)C	0.93	1.0
Compound_534	CCCCC(COP1Oc2c(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C)CC	0.95	1.0
Compound_535	C#CC(c1ccccc1)(O)C	0.94	1.0
Compound_536	NCCCCCCCC(C)C	0.64	1.0
Compound_537	CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl	0.02	0.0
Compound_538	O=C1c2ccccc2C(=O)c2c1ccc(c2Cl)C	0.99	1.0
Compound_539	CCCCCOC(OCCCCC)C	0.95	1.0
Compound_540	CC(OCCC(C)C)OCCC(C)C	0.84	1.0
Compound_541	Nc1ccc(c2c1c(O)cc(c2)S(=O)(=O)O)S(=O)(=O)O	0.98	1.0
Compound_542	CC(=O)Oc1ccc(cc1)C(=O)C	0.96	1.0
Compound_543	CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	0.93	1.0
Compound_544	Cc1cc(OP(=O)([O-])[O-])c2c(c1OP(=O)([O-])[O-])cccc2	0.99	1.0
Compound_545	NC(=O)Nc1cccc(c1)C(F)(F)F	0.44	0.0
Compound_546	CCCCC(COC(=O)C=C)(C)C	0.92	1.0
Compound_547	CC(Nc1nc(N)nc(n1)C(F)(C)C)COc1cc(C)cc(c1)C	0.22	0.0
Compound_548	OC(=O)COP(=O)(O)O	0.06	0.0
Compound_549	Cc1ccccc1C(=O)c1ccccc1	0.96	1.0
Compound_550	CCc1ccccc1N1N=C(CC1=O)C	0.08	0.0
Compound_551	CCOCc1ccc(c(c1)OC)O	0.54	1.0
Compound_552	NCCCCCC(C)C	0.65	1.0
Compound_553	CCc1ncc(nc1)CC	0.63	1.0
Compound_554	CCOC(=O)C(=O)CC(=O)CC	0.69	1.0
Compound_555	NC1CCC(CC1)CC1CCC(CC1)NC(=O)O	0.05	0.0
Compound_556	CCCCOOC(=O)c1ccccc1	0.88	1.0
Compound_557	CCC1(CC2(CO2)c2cccc(c2)Cl)C(=O)c2c(C1=O)cccc2	0.89	1.0
Compound_558	CSCCC(=O)OCC	0.97	1.0
Compound_559	CCCCCOC(=O)c1ccco1	0.94	1.0
Compound_560	CCc1cnc(cn1)C	0.63	1.0
Compound_561	CCCCOC(=O)C(=C)Cl	0.99	1.0
Compound_562	CC(CC(OCC(C)C)OCC(C)C)C	0.91	1.0
Compound_563	O=C(Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O)Nc1ccc2c(c1)cc(cc2O)S(=O)(=O)O	0.98	1.0
Compound_564	Nc1nc(=O)c2c(n1)[nH][nH]n2	0.03	0.0
Compound_565	CCCCCCCC(=O)OOC(C)(C)C	0.83	1.0
Compound_566	CC1CC(C(=O)C1=O)C	0.81	1.0
Compound_567	CCCCOCCOC(=O)C(=C)C	0.98	1.0
Compound_568	CON=C(c1cccc(c1C(=O)OC)Oc1nc(OC)cc(n1)OC)C	0.06	0.0
Compound_569	Cc1sc(c(n1)C)C	0.89	1.0
Compound_570	CSCC(=O)CC	0.92	1.0
Compound_571	CC(CC(=O)OCc1ccco1)C	0.81	1.0
Compound_572	S(Cc1ccco1)Cc1ccco1	0.5	0.0
Compound_573	CC(=O)SCc1ccco1	0.7	1.0
Compound_574	COCc1ccco1	0.97	1.0
Compound_575	CSC(=O)c1ccco1	0.66	1.0
Compound_576	CC(=O)c1sccc1C	0.73	1.0
Compound_577	Cc1ccc(s1)C(=O)C	0.93	1.0
Compound_578	CCC(=O)c1cccs1	0.96	1.0
Compound_579	OCCNc1ccccc1C	0.07	0.0
Compound_580	Cc1ccccc1S	0.94	1.0
Compound_581	CC(CC(=O)C(=O)C)C	0.92	1.0
Compound_582	Nc1ccccc1S	0.93	1.0
Compound_583	Clc1cc(Cl)c(cc1O)O	0.97	1.0
Compound_584	OC(=O)COCCOCCOCC(=O)O	0.34	0.0
Compound_585	CCc1cnccn1	0.79	1.0
Compound_586	CCc1cncc(n1)C	0.86	1.0
Compound_587	CC(Cc1nccnc1C)C	0.43	0.0
Compound_588	N#CC(C(C)(C)C)C(=O)N[C@@H](c1ccc(cc1Cl)Cl)C	0.81	1.0
Compound_589	NC(=O)c1cccc(c1O)C	0.15	0.0
Compound_590	NC(=O)Nc1ccc(cc1)Cl	0.77	1.0
Compound_591	N#CCc1ccc(cc1)Cl	0.98	1.0
Compound_592	COCNC(=O)NCOC	0.78	1.0
Compound_593	CSCC(=O)C	0.95	1.0
Compound_594	Oc1ccc(c(c1)C)N(C)C	0.93	1.0
Compound_595	CCc1cc(O)ccc1Cl	0.95	1.0
Compound_596	CC(Cc1cccnc1)C	0.93	1.0
Compound_597	CSSc1ccccc1	0.92	1.0
Compound_598	O=c1cccc[nH]1	0.25	0.0
Compound_599	CCCC(=O)c1cc(O)c(cc1O)O	0.97	1.0
Compound_600	Clc1cc2nc(n(c2cc1Cl)C(=O)Oc1ccccc1)C(F)(F)F	0.7	1.0
Compound_601	CCCCCCCCOC(=O)CC	0.96	1.0
Compound_602	CCCCOCCOP(=O)(O)O	0.52	1.0
Compound_603	C1CCCOC1	0.98	1.0
Compound_604	CCCCC/C=C/C(=O)C	0.78	1.0
Compound_605	CCCCCCCCCCCCCCCCCNCCCN	0.68	1.0
Compound_606	O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl	0.97	1.0
Compound_607	CCCCCC(=O)c1ccco1	0.9	1.0
Compound_608	CSCc1ccco1	0.92	1.0
Compound_609	C=CCCCCCCCC(=O)O	0.44	0.0
Compound_610	COC(=O)C(Cc1ccc(cc1)Cl)Cl	0.98	1.0
Compound_611	CC1=CCC(CC1)C(OC(=O)c1ccccc1N)(C)C	0.52	1.0
Compound_612	Cc1ccc(c(c1)C(=O)C)O	0.98	1.0
Compound_613	CCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_614	O=C1C=C/C(=C(\c2ccc(c3c2cccc3)O)/c2ccccc2)/c2c1cccc2	0.99	1.0
Compound_615	CCCCc1cccs1	0.98	1.0
Compound_616	BrCCOCc1ccccc1	0.83	1.0
Compound_617	CCCCCCCCCCCCSCCO	0.98	1.0
Compound_618	COc1cccc(c1C(=O)O)OC	0.39	0.0
Compound_619	CN(C#N)C	0.24	0.0
Compound_620	C=CCOCC(COCC=C)(COCC=C)CO	0.86	1.0
Compound_621	CCOC(=O)P(=O)(OCC)OCC	0.95	1.0
Compound_622	O=N(=O)c1cc(C(=O)N)c(c(c1)N(=O)=O)C	0.9	1.0
Compound_623	N#CNC(=Nc1ccc(cc1)Cl)N	0.18	0.0
Compound_624	Nc1ccc(cc1)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_625	COC(=O)CCC(=O)Cl	0.91	1.0
Compound_626	CCCCC#CCCO	0.99	1.0
Compound_627	OCCNc1cccc(c1C)NCCO	0.02	0.0
Compound_628	Oc1ccccc1S(=O)(=O)c1ccccc1O	0.86	1.0
Compound_629	CC1(C)CCC(O1)(C)C	0.77	1.0
Compound_630	CCOc1ccc(cc1)NC(=O)N	0.5	0.0
Compound_631	CCCCCCC(CC=CCCCCCCCC(=O)OCCCC)O	0.72	1.0
Compound_632	COCc1ccc(cc1)OC	0.96	1.0
Compound_633	ClC(=O)N1CCOCC1	0.26	0.0
Compound_634	CCc1ccc(cc1)OC	0.96	1.0
Compound_635	CCCc1[nH]c2c(n1)cc(cc2C)c1nc2c(n1C)cccc2	0.13	0.0
Compound_636	CCCCCCCCCCCCCCCCCCCCCCNCCCN	0.68	1.0
Compound_637	N#CCc1cccc(c1)Cl	0.95	1.0
Compound_638	O=C1c2ccccc2SCc2c1cccc2	0.85	1.0
Compound_639	CSC(=O)C	0.95	1.0
Compound_640	CCCCCCCCCCCCN1CCOCC1	0.71	1.0
Compound_641	CCCCC(=O)OC1CCCCC1	0.97	1.0
Compound_642	CN(c1ccc(cc1)C1(OC(=O)c2c1ccc(c2)N(C)C)c1ccc(cc1)N(C)C)C	0.86	1.0
Compound_643	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)(C)C	0.49	0.0
Compound_644	CCOC(=O)C1(CC1)C(=O)OCC	0.78	1.0
Compound_645	OCN1CCNC1=O	0.02	0.0
Compound_646	CCc1nccs1	0.87	1.0
Compound_647	CCc1scc(n1)C	0.84	1.0
Compound_648	CCOc1nccs1	0.98	1.0
Compound_649	COC(=O)c1ccc(cc1)C=O	0.97	1.0
Compound_650	CCCCCCCCCCCCN1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl	0.75	1.0
Compound_651	CCc1ncc(s1)CC	0.74	1.0
Compound_652	C=CCCCOC(=O)C	0.95	1.0
Compound_653	CCCC/C=C/CC(=O)O	0.8	1.0
Compound_654	Cc1ccc(cc1)Oc1ccc(cc1)C	0.98	1.0
Compound_655	CCCCCCCCC(=O)OCCCCOC(=O)CCCCCCCC	0.79	1.0
Compound_656	CN(Cc1cccc(c1O)CN(C)C)C	0.02	0.0
Compound_657	N#Cc1ccc(cc1)c1ccc(cc1)C#N	0.95	1.0
Compound_658	Cc1ccc(c(c1)C)NC(=O)c1cc2ccccc2cc1OP(=O)(O)O	0.74	1.0
Compound_659	CCCCOCN1C(=O)N(C2C1N(COCCCC)C(=O)N2COCCCC)COCCCC	0.05	0.0
Compound_660	Cc1nccnc1CCCC	0.56	1.0
Compound_661	CCCCCC(OC)OC	0.88	1.0
Compound_662	Clc1nc(Cl)ccc1N(=O)=O	0.75	1.0
Compound_663	CCN(c1nc(=S)[nH]c(=S)[nH]1)CC	0.07	0.0
Compound_664	OC(=O)CC(C(=O)O)Cl	0.66	1.0
Compound_665	O=C1CC[C@]2(C(=C1)C[C@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C)C	0.27	0.0
Compound_666	CCOC(=O)OC(=O)OCC	0.86	1.0
Compound_667	CSCSC	0.97	1.0
Compound_668	CCCCn1cnnc1	0.35	0.0
Compound_669	CCC(=O)C=C	0.99	1.0
Compound_670	CCCC(=O)C=C	0.96	1.0
Compound_671	O=CC(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C)C	0.97	1.0
Compound_672	c1cc(cc(c1)Oc1ccc(cc1)Oc1ccccc1)Oc1ccc(cc1)Oc1ccccc1	0.98	1.0
Compound_673	CCCCCCCS	0.98	1.0
Compound_674	CCC1CCCC1	0.99	1.0
Compound_675	C=CC(=O)OCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.97	1.0
Compound_676	CCCCCCCCCCCCCCOC(=O)CCCCCCC	0.95	1.0
Compound_677	C=CCCCCCCC=C	0.98	1.0
Compound_678	N#CCCOCCC#N	0.91	1.0
Compound_679	CC(OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C)C	0.92	1.0
Compound_680	CSCCCOC(=O)C	0.93	1.0
Compound_681	CCCC(=O)OCCCSC	0.98	1.0
Compound_682	CSCCC(OCC)OCC	0.97	1.0
Compound_683	CSCC(=O)OC	0.95	1.0
Compound_684	CCCC/C=C/C(=O)C	0.86	1.0
Compound_685	CCCCCCCCCCCc1[nH]ccn1	0.23	0.0
Compound_686	CCCC(=O)OC/C=C/C=C/C	0.98	1.0
Compound_687	CCN(C(=O)c1ccccc1)CC	0.38	0.0
Compound_688	CCc1ccc(o1)C	0.96	1.0
Compound_689	CC(ON(=O)=O)C	0.65	1.0
Compound_690	CC(COC(=O)COc1ccc(cc1Cl)Cl)C	0.94	1.0
Compound_691	ClC(=O)OCCOCCOCCOC(=O)Cl	0.95	1.0
Compound_692	CCCCOC(=O)c1cc(ccc1C(=O)OCCCC)C(=O)OCCCC	0.87	1.0
Compound_693	CN(CCC(=O)N(C)C)C	0.12	0.0
Compound_694	CCCCCCCCCCCCCCNCCCCCCCCCCCCCC	0.98	1.0
Compound_695	CCCCCCCCCCCCCN(C)C	0.78	1.0
Compound_696	CC(=O)OCc1ccccc1C	0.92	1.0
Compound_697	NCC(=O)OCc1ccccc1	0.1	0.0
Compound_698	Nc1c(OCCOc2ccccc2)cc(c2c1C(=O)c1ccccc1C2=O)O	0.45	0.0
Compound_699	C1CCC(CC1)OOC1CCCCC1	0.84	1.0
Compound_700	Cc1ncsc1C=C	0.88	1.0
Compound_701	OC(=O)C1CC1	0.65	1.0
Compound_702	CCOc1ccccc1OC	0.88	1.0
Compound_703	CCCSSSC	0.85	1.0
Compound_704	CCCc1nccs1	0.89	1.0
Compound_705	Oc1c(C)cccc1N	0.89	1.0
Compound_706	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C/CCCCCCCC	0.87	1.0
Compound_707	C1CCC2(CC1)OCCO2	0.66	1.0
Compound_708	OC(=O)c1cccnc1Nc1cccc(c1C)Cl	0.55	1.0
Compound_709	CSc1ccc(cc1)C(=O)C	0.94	1.0
Compound_710	CCCCOC(=O)c1ccccc1C(=O)OCC(C)C	0.9	1.0
Compound_711	Oc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)c1cc(O)c(c(c1)O)O	0.93	1.0
Compound_712	CCc1cscc1	0.98	1.0
Compound_713	CCCCCCCCC1CCCCC1	0.97	1.0
Compound_714	CCCCCCCCCCC1CCCCC1	0.97	1.0
Compound_715	Cc1cc(C)c(c(c1)Br)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1c(C)cc(cc1Br)C	0.98	1.0
Compound_716	COC(=O)c1ccc(cc1)/C=C/c1ccc(cc1)c1nc2c(o1)ccc(c2)C	0.66	1.0
Compound_717	CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC	0.99	1.0
Compound_718	CNc1ccc(cc1)Cc1ccc(cc1)NC	0.99	1.0
Compound_719	Cc1ccc2c(c1)NC(C=C2C)(C)C	0.93	1.0
Compound_720	CCCc1cnccn1	0.79	1.0
Compound_721	CCc1nc(C)cnc1CC	0.46	0.0
Compound_722	Cc1cc(C(c2ccccc2)C)c(c(c1)C(c1ccccc1)C)O	0.99	1.0
Compound_723	CCCC(=O)C(=O)O	0.2	0.0
Compound_724	CSc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.86	1.0
Compound_725	COc1ccc(cc1)C(=O)CC(=O)c1ccc(cc1)OC	0.96	1.0
Compound_726	CCCCC(=O)OC(C)C	0.86	1.0
Compound_727	Clc1cc(Cl)cc(c1Oc1ccc(cc1)N(=O)=O)Cl	0.99	1.0
Compound_728	CCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_729	CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=C	0.97	1.0
Compound_730	O=C(N(C)C)NC1CC2CC1C1C2CCC1	0.12	0.0
Compound_731	CC(=O)[C@@]1(C)CCC2=C([C@H]1C)C(C)(C)CCC2	0.95	1.0
Compound_732	OCCCSCC	0.97	1.0
Compound_733	CCCCCCCCCCCCCCC(=O)C	0.96	1.0
Compound_734	COc1ccccc1OCC(=O)O	0.7	1.0
Compound_735	CCCCCCc1cccs1	0.96	1.0
Compound_736	CCCCCCCCC(OC)OC	0.88	1.0
Compound_737	CC(SCc1ccco1)C	0.5	0.0
Compound_738	CC(=O)N1CCCCCC1=O	0.08	0.0
Compound_739	OCCOCCOCC(C)C	0.98	1.0
Compound_740	OCCSSCCO	0.99	1.0
Compound_741	Cc1cccc(c1)S(=O)(=O)N	0.31	0.0
Compound_742	CCOC(=O)CNC(=O)C	0.39	0.0
Compound_743	CCCCNS(=O)(=O)c1ccc(cc1)C	0.09	0.0
Compound_744	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Sc1ccccc1	0.78	1.0
Compound_745	CCCCC(COC(=O)COc1cc(Cl)c(cc1Cl)Cl)CC	0.89	1.0
Compound_746	O=C1COC(=C1O)C	0.58	1.0
Compound_747	ClCc1c(C)cc(cc1C)C(C)(C)C	0.99	1.0
Compound_748	Clc1ccc(c(c1)C)Cl	0.87	1.0
Compound_749	OC1CCCCC1Oc1ccc(cc1)C(C)(C)C	0.6	1.0
Compound_750	N#C[N-]C(=C(C#N)C#N)N	0.56	1.0
Compound_751	Clc1cc(Cc2ccccc2)c(c(c1)Cl)O	0.93	1.0
Compound_752	CCOC(=O)CCC=C	0.98	1.0
Compound_753	OC(=O)c1cccc(c1C)N(=O)=O	0.69	1.0
Compound_754	CCCCCCC(=C)CCCCCC	0.95	1.0
Compound_755	Cc1cccc(c1)Oc1cccc(c1)C	0.98	1.0
Compound_756	O=C(C(=C)C)OCC(COC(=O)C(=C)C)(C)C	0.69	1.0
Compound_757	CC1=CCCC(C1=O)(C)C	0.41	0.0
Compound_758	CC(COC(=O)c1ccccc1)OCC(OC(=O)c1ccccc1)C	0.87	1.0
Compound_759	C=CC(=O)OCC(CN(C)C)(C)C	0.18	0.0
Compound_760	CCOC(=O)CCc1ccccc1	0.97	1.0
Compound_761	Cc1ccc2c(c1)CC=C2	0.95	1.0
Compound_762	CC(c1ccc2c(c1)cccc2)C	1.0	1.0
Compound_763	CCCCCCCCC=CCCCCCCCC(=O)OCCCCCC	0.88	1.0
Compound_764	BrCC(OCC)OCC	0.96	1.0
Compound_765	ClC1(Cl)Oc2c(O1)cccc2	0.98	1.0
Compound_766	CCSSC	0.91	1.0
Compound_767	Clc1ccc(cc1Cl)n1oc(=O)n(c1=O)C	0.03	0.0
Compound_768	C=Cc1cc(C)ccc1C	0.97	1.0
Compound_769	C=Cc1c(C)cccc1C	0.97	1.0
Compound_770	O=CC1CCCCC1	0.84	1.0
Compound_771	SCc1ccccn1	0.82	1.0
Compound_772	COC(=O)CCCc1ccccc1	0.93	1.0
Compound_773	COc1cc(C)cc(c1C)C	0.85	1.0
Compound_774	CCC(=O)OC(C)(C)C	0.88	1.0
Compound_775	O=C1C[C@@H](C)[C@]2([C@H](C1)CC[C@H](C2)C(=C)C)C	0.78	1.0
Compound_776	Brc1ccc(cc1)Oc1ccc(cc1)Br	1.0	1.0
Compound_777	Brc1ccccc1c1ccccc1	1.0	1.0
Compound_778	O=C1c2cccc(c2C=CC1=N#N)S(=O)(=O)O	0.7	1.0
Compound_779	CSCCCCO	0.88	1.0
Compound_780	CCCCc1ccc(cc1)C(=O)[O-]	0.75	1.0
Compound_781	Cc1oc(c(n1)C)C	0.96	1.0
Compound_782	CCC=CCCCCCCCCCCOC(=O)C	0.97	1.0
Compound_783	N#CC[N+]1(C)CCOCC1	0.1	0.0
Compound_784	CC(C1=NCCN1)(N=NC(C1=NCCN1)(C)C)C	0.02	0.0
Compound_785	CC(C/C=C/C(=O)C)C	0.81	1.0
Compound_786	C=CCCC=O	0.94	1.0
Compound_787	CCOC(=O)/C(=C/C(C)C)/C	0.75	1.0
Compound_788	Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C	0.04	0.0
Compound_789	Brc1cccc(c1)c1ccccc1	1.0	1.0
Compound_790	CCOC(=O)c1sc(=C2C(=O)N(CC)C(=S)N(C2=O)CC)n(c1C)C	0.05	0.0
Compound_791	Nc1ccc(c(c1)Cl)Br	0.99	1.0
Compound_792	CN(c1cc(N(C)C)c(c(c1)N(C)C)O)C	0.62	1.0
Compound_793	CCCCCCCCCCCC(=O)N(CCC(=O)[O-])C	0.32	0.0
Compound_794	CCOP(=O)(N=C1SCS1)OCC	0.86	1.0
Compound_795	Oc1ccc2c(c1)cc([nH]2)C(=O)[O-]	0.75	1.0
Compound_796	ClCCCCCCCCCCCl	0.95	1.0
Compound_797	CSSCC=C	0.44	0.0
Compound_798	CCCSSC	0.96	1.0
Compound_799	O=c1c2ccccc2[nH]c2c1c(ccc2N(=O)=O)Sc1ccccc1	0.7	1.0
Compound_800	CC1CC(=O)C(=C1C)O	0.29	0.0
Compound_801	CCC1=C(O)C(=O)CC1	0.34	0.0
Compound_802	CC(=O)CCC(=O)OC(C)C	0.61	1.0
Compound_803	CCOP(=S)(Oc1cc(Cl)c(cc1Cl)SC)OCC	0.97	1.0
Compound_804	CSc1cnccn1	0.85	1.0
Compound_805	CSCCCC(=O)OCC	0.97	1.0
Compound_806	CCOCC=C(C)C	0.61	1.0
Compound_807	COc1cccc2c1cccc2	0.99	1.0
Compound_808	OC(=O)C1C(C(=O)O)C(C(=O)O)C(C(C1C(=O)O)C(=O)O)C(=O)O	0.12	0.0
Compound_809	Cc1cccc(c1O)C(C)(C)C	1.0	1.0
Compound_810	ClC1=C(Cl)C(=C(C1(Cl)C1(Cl)C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl	0.71	1.0
Compound_811	C=Cc1ccc(cc1C)C	0.97	1.0
Compound_812	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC	0.95	1.0
Compound_813	CC(N=C=S)C	0.82	1.0
Compound_814	Cn1c(=S)sc2c1cccc2	0.77	1.0
Compound_815	CC1OC(C(=N1)C)C	0.11	0.0
Compound_816	COC(=O)CC(CCC=C(C)C)C	0.49	0.0
Compound_817	ClC=C(c1ccc(cc1Cl)Cl)OP(=O)(OC)OC	0.07	0.0
Compound_818	CCOP(=S)(SCSc1cc(Cl)ccc1Cl)OCC	0.99	1.0
Compound_819	CCOP(=S)(SCC(=O)NC(C)C)OCC	0.63	1.0
Compound_820	ClCCCCCCC#N	0.96	1.0
Compound_821	OCCNC(=O)c1cc(cc(c1)N(=O)=O)C(=O)O	0.08	0.0
Compound_822	Cc1cc(c(o1)C(=O)C)C	0.87	1.0
Compound_823	CCCCCc1ccccn1	0.64	1.0
Compound_824	Oc1cccc2c1OC(O2)(C)C	0.89	1.0
Compound_825	CCCCCCCCCCOC(=O)CCCCCCC	0.95	1.0
Compound_826	CCCSC(=O)C	0.93	1.0
Compound_827	CC(CCOC(=O)CC(=O)C)C	0.83	1.0
Compound_828	CCCCCCCCCC(=O)OC(C)C	0.9	1.0
Compound_829	CC1OC(C)(O)C(OC1(C)O)C	0.51	1.0
Compound_830	N#Cc1ccc(c(c1)Br)O	0.12	0.0
Compound_831	COC(=O)c1cccc(c1O)C	0.9	1.0
Compound_832	CSCC=O	0.97	1.0
Compound_833	CCCCCCCCCCCCCCCCCc1ncc[nH]1	0.26	0.0
Compound_834	O=N(=O)c1ccc2c(c1)n[nH]n2	0.97	1.0
Compound_835	CCCCCCCCCCCCCC(=O)C	0.96	1.0
Compound_836	CC1=NCCS1	0.2	0.0
Compound_837	CCCCCCCOC(=O)C(C)C	0.94	1.0
Compound_838	CCCCCCCCCCC(Cl)C	1.0	1.0
Compound_839	C=Cc1ccc(cc1)c1ccccc1	0.99	1.0
Compound_840	CCCC(=O)OCCOc1ccccc1	0.99	1.0
Compound_841	CSC(CC(=O)C)(C)C	0.96	1.0
Compound_842	CCC(=O)c1ccccc1C(=O)O	0.67	1.0
Compound_843	CCC(=O)c1occc1C	0.72	1.0
Compound_844	CC(=O)c1nccnc1C	0.63	1.0
Compound_845	O=c1c2[nH]c3c(Cl)cccc3c(=O)c2c(=O)c2c1c(=O)c1c([nH]2)c(Cl)ccc1	0.77	1.0
Compound_846	CC/C=C/CC(=O)OC	0.95	1.0
Compound_847	CCCCC/C=C/C(=O)OC	0.98	1.0
Compound_848	N#CCCn1cc(nc1CC)C	0.09	0.0
Compound_849	Cc1nccn1CCC#N	0.03	0.0
Compound_850	Clc1cccc(n1)Cl	0.99	1.0
Compound_851	[O-]C(=O)CN(Cc1cc(cc(c1O)C)C1(OC(=O)c2c1cccc2)c1cc(C)c(c(c1)CN(CC(=O)[O-])CC(=O)[O-])O)CC(=O)[O-]	0.06	0.0
Compound_852	CCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.97	1.0
Compound_853	C=CCN(CC=C)C	0.31	0.0
Compound_854	CNC(=O)Oc1ccc(c(c1)C)C	0.98	1.0
Compound_855	O=C1OC(=O)C2=C1CCCC2	0.82	1.0
Compound_856	ClCn1nnc2c(c1=O)cccc2	0.09	0.0
Compound_857	CCSC(=O)CC	0.91	1.0
Compound_858	CCCC(=O)SC	0.96	1.0
Compound_859	NCCCCCC#N	0.4	0.0
Compound_860	CCCCCC(=O)SC	0.94	1.0
Compound_861	CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC	0.8	1.0
Compound_862	OC1CCC(CC1)C1CCCCC1	0.88	1.0
Compound_863	COC(=O)COc1ccc(cc1C)Cl	0.93	1.0
Compound_864	O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1	0.31	0.0
Compound_865	O=C(OCc1ccccc1)CCCCC(=O)OCc1ccccc1	0.9	1.0
Compound_866	C=CCN1CCNC1=S	0.06	0.0
Compound_867	c1ccc(cc1)Oc1cccc(c1)Oc1cccc(c1)Oc1cccc(c1)Oc1ccccc1	0.98	1.0
Compound_868	Clc1cncc(c1)Cl	0.98	1.0
Compound_869	CCCCCCCC/C=C/CCCCCCCCOP(=O)(O)O	0.95	1.0
Compound_870	CCCC/C=C/C=O	0.8	1.0
Compound_871	O=C(c1ccc(c(c1)C(=O)[O-])C(=O)[O-])c1ccc(c(c1)C(=O)[O-])C(=O)[O-]	0.21	0.0
Compound_872	CCCCCCC/C=C/C(=O)OC	0.99	1.0
Compound_873	S=c1[nH]c(=O)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_874	CCCCCCCCCc1ccc(cc1)Nc1ccc(cc1)CCCCCCCCC	0.94	1.0
Compound_875	CC=CC(=O)CC	0.68	1.0
Compound_876	O=N(=O)c1cc(C(=O)O)c(c(c1)N(=O)=O)Cl	0.77	1.0
Compound_877	OCC1CC1	0.89	1.0
Compound_878	Cc1cc(Cl)cc(c1)Cl	0.92	1.0
Compound_879	COP(=O)(CCC(=O)N)OC	0.11	0.0
Compound_880	Sc1ccsc1C	0.94	1.0
Compound_881	Cc1ccc2c(c1)ccc1c2cccc1	1.0	1.0
Compound_882	CCCCCC=C	0.94	1.0
Compound_883	CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)(CO)CO	0.43	0.0
Compound_884	N#Cc1cc(cc(c1N=Nc1ccc(cc1NC(=O)C)N(CC)CC)Br)N(=O)=O	0.87	1.0
Compound_885	CCOC(=O)CCC(C)C	0.9	1.0
Compound_886	CCCCOCCOC(=O)COc1cc(Cl)c(cc1Cl)Cl	0.93	1.0
Compound_887	C=CCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.99	1.0
Compound_888	C1CCC(CC1)SSC1CCCCC1	0.9	1.0
Compound_889	OCCN(c1ccc(c(c1)C)C=C(C#N)C#N)CCO	0.11	0.0
Compound_890	COc1nccnc1CC	0.69	1.0
Compound_891	CC(=O)CC(=O)c1ccco1	0.78	1.0
Compound_892	Oc1ccc(c(c1)C)N(=O)=O	0.98	1.0
Compound_893	CN=[N](O)C	0.82	1.0
Compound_894	Cc1cc(cc(c1O)C(=O)O)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(c(c1)C(=O)O)O	0.56	1.0
Compound_895	OCC(C(C(C(=NN=C(N)N)C=NN=C(N)N)O)O)O	0.02	0.0
Compound_896	O=C(C1CCC=CC1)OCC1CCC=CC1	0.92	1.0
Compound_897	O=S(=O)(c1ccccc1)NS(=O)(=O)c1ccccc1	0.31	0.0
Compound_898	CCOC(=O)NCc1ccccc1	0.31	0.0
Compound_899	CC(=O)Oc1ccc(cc1)C(=C1CCCCC1)c1ccc(cc1)OC(=O)C	0.94	1.0
Compound_900	CCCCCCCCC(=O)NCCNCCNCCNCCN	0.54	1.0
Compound_901	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC1CC1	0.56	1.0
Compound_902	CN(Cc1ccc(c(c1CN(C)C)CN(C)C)O)C	0.09	0.0
Compound_903	CCCCC(OC)OC	0.83	1.0
Compound_904	CC(C(=O)O)CS	0.3	0.0
Compound_905	COP(=O)(OP(=O)(OC)O)O	0.21	0.0
Compound_906	CCC(=O)/C=C/C=C(/CCC=C(C)C)\C	0.27	0.0
Compound_907	CCS(=O)CC(SP(=O)(OC)OC)C	0.23	0.0
Compound_908	Clc1cc(Cl)c(c(c1)N(=O)=O)N	0.81	1.0
Compound_909	C=CCOC(=O)c1cc(ccc1C(=O)OCC=C)C(=O)OCC=C	0.98	1.0
Compound_910	CCCCC(COC(=O)c1nc(Cl)c(c(c1Cl)N)Cl)CC	0.38	0.0
Compound_911	CCCCc1c(CCCC)cccc1O	0.47	0.0
Compound_912	CC(CCCCCc1ccc(cc1)O)C	0.55	1.0
Compound_913	Nc1nc(Cl)ccc1N(=O)=O	0.7	1.0
Compound_914	CCCCCCCC(=O)CCc1ccc(c(c1)OC)O	0.94	1.0
Compound_915	CC(=O)Nc1ccc(c(c1)N(=O)=O)C	0.92	1.0
Compound_916	CC(CCCCCOC(=O)CCCCCCCCC(=O)OCCCCCC(C)C)C	0.66	1.0
Compound_917	O=C(c1ccc(cc1)N(=O)=O)N=N#N	0.85	1.0
Compound_918	Clc1cc(Cl)cc(c1)N1C(=O)CNC1=O	0.12	0.0
Compound_919	CCCCCCCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCCCCCCC	0.8	1.0
Compound_920	CCOC(=O)Cn1ncc2c1ccc(c2)Cl	0.84	1.0
Compound_921	CC1=CC(=O)CC1	0.61	1.0
Compound_922	Oc1cccc2c1CC=CC2	1.0	1.0
Compound_923	CCCSCC=C	0.95	1.0
Compound_924	CN(C(=S)N(C)C)C	0.92	1.0
Compound_925	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	0.86	1.0
Compound_926	C1CCC(CC1)Cc1nccnc1	0.47	0.0
Compound_927	CCCCCCCCCCCCC(=O)OC(C)C	0.91	1.0
Compound_928	Cc1oc(cc1SSc1cc(oc1C)C)C	0.94	1.0
Compound_929	Cc1occc1SSc1ccoc1C	0.87	1.0
Compound_930	c1ccno1	0.77	1.0
Compound_931	ClCSc1nc2c(s1)cccc2	0.99	1.0
Compound_932	ClC(=O)C(c1ccccc1)(c1ccccc1)Cl	0.94	1.0
Compound_933	COC(=O)c1cc(Cl)ccc1Cl	0.96	1.0
Compound_934	CCCCCCCCCCCCN(CCCCCCCCCCCC)C	0.85	1.0
Compound_935	CCCCCCCCCCCCCCCCS	0.98	1.0
Compound_936	C1CCCCCCC1	0.99	1.0
Compound_937	CC(CCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.97	1.0
Compound_938	OCc1cccc(c1O)CO	0.7	1.0
Compound_939	OCc1ccc(c(c1)CO)O	0.76	1.0
Compound_940	OCc1cc(CO)c(c(c1)CO)O	0.75	1.0
Compound_941	C1CCCCCCCCC1	0.99	1.0
Compound_942	CC(c1nccnc1)C	0.94	1.0
Compound_943	CSS(=O)(=O)C	0.92	1.0
Compound_944	CCN(c1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)cc(c(c1)C)Nc1ccccc1)CC	0.61	1.0
Compound_945	ONC=c1c(C)c(C)c(=CN=O)c(c1C)C	0.28	0.0
Compound_946	BrCCCC(=O)OCC	0.96	1.0
Compound_947	OCC/C=C/O	0.83	1.0
Compound_948	ClC1OC(C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl	0.56	1.0
Compound_949	CCOC(=O)C(CC)CC	0.85	1.0
Compound_950	CCCCCCCCCCCCOc1ccc(c(c1)O)C(=O)c1ccccc1	0.96	1.0
Compound_951	CCCCCCc1ccc(cc1)/C=C/C(OC)OC	0.89	1.0
Compound_952	CCC(=O)CC(=O)C	0.87	1.0
Compound_953	CCCCCCCCCCCCNCCCCCCCCCCCC	0.98	1.0
Compound_954	CCCCCCCCCCCCCCCCCC[N+](CCO)(CCO)C	0.79	1.0
Compound_955	CCCCOC(=O)c1c(C(=O)OCCCC)c(Cl)c(c(c1Cl)Cl)Cl	0.92	1.0
Compound_956	OC[C@H](OC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)C	0.71	1.0
Compound_957	Cc1ccc2c(c1)C=CCC2(C)C	0.99	1.0
Compound_958	C/C=C(/CCCC(O)(C)C)\C	0.04	0.0
Compound_959	CCCCCCC/C=C/CCC=O	0.93	1.0
Compound_960	OCCN1CCCCC1	0.75	1.0
Compound_961	CCCCOCCn1c(=N)c2c(c1=O)c(N)c1c(c2N)c(=O)c2c(c1=O)cccc2	0.0	0.0
Compound_962	C1=CCC2C(C1)C=CC2	0.83	1.0
Compound_963	CCCCCCCCCCCCCCCCCC(=O)OCCCCCCC(C)C	0.92	1.0
Compound_964	CCOC(OCC)C=C	0.97	1.0
Compound_965	CC(=O)Nc1nc(=O)c2c([nH]1)n(cn2)C(=O)C	0.04	0.0
Compound_966	Nc1c(N(=O)=O)c(N)c(c(c1N(=O)=O)N)N(=O)=O	0.79	1.0
Compound_967	CNNC	0.82	1.0
Compound_968	ClC(COP(=O)(O)O)(Cl)Cl	0.56	1.0
Compound_969	CCCCCCCCCC(=O)OCCCC	0.95	1.0
Compound_970	CCCCCCCCCC(=O)OCC(C)C	0.94	1.0
Compound_971	CCCCCCCCCC(=O)OCCC	0.96	1.0
Compound_972	CC1CC(=O)O1	0.88	1.0
Compound_973	Oc1ccc(cc1Cl)Cc1ccccc1	0.95	1.0
Compound_974	CCCCCCCCCCCCCCCC(=O)OCCCCC	0.95	1.0
Compound_975	CC(Cc1ccccc1O)C	0.96	1.0
Compound_976	CCCCCCCCCCCCCCCC(=O)OCc1cnc(c(c1COC(=O)CCCCCCCCCCCCCCC)O)C	0.08	0.0
Compound_977	C=Cc1ccccc1O	0.98	1.0
Compound_978	O=C(O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O)CCC1CCCC1	0.38	0.0
Compound_979	OCCOc1cc(OCCO)c2c(c1)oc(c(c2=O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)c1ccc(c(c1)O)OCCO	0.58	1.0
Compound_980	COc1nc(Cl)c(cc1Cl)Cl	0.98	1.0
Compound_981	CCCCCCCCCCCCCCCCCCOC(=O)CCS	0.98	1.0
Compound_982	O=C1CCOC1C	0.81	1.0
Compound_983	CCOCCl	0.96	1.0
Compound_984	CN(C(=O)C)C=C	0.88	1.0
Compound_985	CCc1ccco1	0.9	1.0
Compound_986	c1ccc2c(c1)C=NCC2	0.03	0.0
Compound_987	COc1ccc2c(c1N)nc(c(n2)C)C	0.77	1.0
Compound_988	CC(=C)CCC(=O)C	0.54	1.0
Compound_989	CCCC(=O)CC(=O)OCC	0.85	1.0
Compound_990	CCC(c1ccc2c(c1)C(=O)c1c(C2=O)cccc1)(C)C	0.99	1.0
Compound_991	ClCSC#N	0.95	1.0
Compound_992	OCN1CCCN(C1=O)CO	0.03	0.0
Compound_993	Cc1nccnc1OCC	0.76	1.0
Compound_994	CCC(c1ccccc1O)(C)C	0.97	1.0
Compound_995	COc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)Cl	0.97	1.0
Compound_996	CCOC(=O)C1CCCCC1	0.98	1.0
Compound_997	CCc1nccnc1C(=O)C	0.19	0.0
Compound_998	FS(=O)(=O)Cc1ccccc1	0.93	1.0
Compound_999	Clc1ccncc1S(=O)(=O)N	0.15	0.0
Compound_1000	COS(=O)(=O)C(F)(F)F	0.98	1.0