Index	SMILES	Probability	Label
Compound_1	CC(c1ccc2c(c1)ccc1c2cccc1C)C	1.0	1.0
Compound_2	OCC(N)(C)C	0.13	0.0
Compound_3	C=CC(=O)OCCOC(=O)Nc1cccc(c1)SC	0.76	1.0
Compound_4	CC(Nc1nc(N)nc(n1)Cl)C	0.98	1.0
Compound_5	OC(=O)CC[C@@H](C(=O)O)NC(=O)N	0.02	0.0
Compound_6	CCCCCCN=C(N=C(N)N)N	0.3	0.0
Compound_7	O=C1c2cccc(c2C(=O)c2c1cccc2Sc1ccccc1)Sc1ccccc1	0.98	1.0
Compound_8	COc1cc(CCNCCCC(c2ccc(c(c2)OC)O)(C(C)C)C#N)ccc1OC	0.03	0.0
Compound_9	OCC(C(C(C(CO)O)O)O)O	0.29	0.0
Compound_10	Oc1ccc(c(c1)Cl)c1ccccc1	1.0	1.0
Compound_11	O=C(c1cccc2c1oc(c1ccccc1)c(c2=O)C)OCCN1CCCCC1	0.01	0.0
Compound_12	CC(Sc1c(N)cccc1Cl)C	0.95	1.0
Compound_13	COC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.62	1.0
Compound_14	O=C1CC(C)(C)NC(C1)(C)C	0.05	0.0
Compound_15	OCCCNc1ccc(cc1N(=O)=O)O	0.1	0.0
Compound_16	CC(c1ccc(c(c1)Cl)N1CC=CC1)C(=O)O	0.02	0.0
Compound_17	CNC(=O)Oc1ccc(c(c1)C)N(C)C	0.74	1.0
Compound_18	OC(=O)CP(=O)(CCCCc1ccccc1)O	0.03	0.0
Compound_19	CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)[C@H](OC(=O)C)[C@H]4[C@]5([C@]1(C3)O[C@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C	0.04	0.0
Compound_20	COC(=O)c1c(Br)cc(c(c1C)N)Br	0.98	1.0
Compound_21	O=C1C=C[C@]2([C@H](N1)CC[C@@H]1C2CC[C@]2([C@H]1CC[C@@H]2C(=O)Nc1cc(ccc1C(F)(F)F)C(F)(F)F)C)C	0.09	0.0
Compound_22	O=Cc1ccccc1	0.79	1.0
Compound_23	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C)C	0.08	0.0
Compound_24	CC(=O)CC(=O)OC(C)C	0.62	1.0
Compound_25	CCOC1CCCC(O1)OCC	0.91	1.0
Compound_26	ClC(=O)c1ccccc1	0.97	1.0
Compound_27	CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCCO	0.95	1.0
Compound_28	N#Cc1c(Cl)c(C(=O)N)c(c(c1S(=O)(=O)O)Cl)S(=O)(=O)O	0.41	0.0
Compound_29	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.02	0.0
Compound_30	CCCCCCCCCCCCc1ccc(cc1)OP(=S)(Oc1ccc(cc1)CCCCCCCCCCCC)S	0.94	1.0
Compound_31	c1ccc(cc1)c1cccc2c1cc1ccccc1n2	1.0	1.0
Compound_32	CC(C(=O)O)CCC	0.54	1.0
Compound_33	COc1ccc(cc1)CCN1CCC(CC1)Nc1nc2c(n1Cc1ccc(cc1)F)cccc2	0.01	0.0
Compound_34	NNc1ccc(cc1)CS(=O)(=O)NC	0.4	0.0
Compound_35	BrC(C(=O)O)Br	0.93	1.0
Compound_36	CCCCCCCCCCCC(=O)Cl	0.99	1.0
Compound_37	COc1cc(ccc1Nc1c2ccccc2nc2c1cccc2)NS(=O)(=O)C	0.16	0.0
Compound_38	Clc1cccc(c1)N(=O)=O	0.91	1.0
Compound_39	Nc1nc(c(s1)c1ccccc1)N	0.59	1.0
Compound_40	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCN(CCc1ccc(c(c1)OC)OS(=O)(=O)O)C	0.05	0.0
Compound_41	OCC(=O)C1[C@H](C)CC2C1(C)CC(O)[C@]1(C2CCC2=CC(=O)C=CC12C)F	0.03	0.0
Compound_42	CCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@H](N(C1)C(=O)CCCCCCCCCCCCCCC)C(=O)O	0.05	0.0
Compound_43	CCCP(=O)(OC)OC	0.99	1.0
Compound_44	NC1=NN(C(=O)C1)C(c1ccc(c(c1)Cl)Cl)C	0.15	0.0
Compound_45	ClC(C(=O)N)Cl	0.93	1.0
Compound_46	C=CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_47	CCCCNc1ccc(cc1)C(=O)OC	0.06	0.0
Compound_48	CN(C(=O)Nc1ccc(cc1)Br)C	0.9	1.0
Compound_49	O=C(c1cc(c(cc1O)Cl)S(=O)(=O)N)Nc1c(C)cccc1C	0.08	0.0
Compound_50	COc1c(OC)ncnc1NS(=O)(=O)c1ccc(cc1)N	0.03	0.0
Compound_51	CN(CCOC(c1ccc(cc1)Cl)(c1ccccc1)C)C	0.09	0.0
Compound_52	CON=C(c1ccccc1COc1ccccc1C)C(=O)OC	0.29	0.0
Compound_53	COCCOC	0.96	1.0
Compound_54	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C	0.0	0.0
Compound_55	ClC(=O)Cl	0.97	1.0
Compound_56	CC1CCC(C(=O)C1)C(C)C	0.38	0.0
Compound_57	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.01	0.0
Compound_58	ClS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.97	1.0
Compound_59	CCOc1cc(C=O)ccc1OC1OC(CO)C(C(C1O)O)O	0.25	0.0
Compound_60	CCCCCCCCCCCCCCCC(=O)O	0.79	1.0
Compound_61	C[N+](CC1OC1)(C)C	0.08	0.0
Compound_62	O=S(=O)(c1ccccc1)c1ccccc1	0.95	1.0
Compound_63	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)nc(c1Cl)C	0.05	0.0
Compound_64	CO[C@H]1C[C@@H](O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)O[C@H]1[C@@H](C)C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](CC=C1C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C(C)C)C	0.54	1.0
Compound_65	ClCS(=O)(=O)c1ccccc1	0.97	1.0
Compound_66	O=CN(c1nc(OC(=O)N(C)C)c(c(n1)C)C)C	0.52	1.0
Compound_67	CC(CCCCCCCOC(=O)C=CC(=O)OCCCCCCCC(C)C)C	0.9	1.0
Compound_68	CCOC(=O)C([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C	0.92	1.0
Compound_69	Cc1cccc(c1OP(=O)(Oc1c(C)cccc1C)Oc1ccc(cc1)c1ccc(cc1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)C	0.99	1.0
Compound_70	CCC(c1ccccc1)C(=O)OCCN1CCOC(C1C)c1ccccc1	0.01	0.0
Compound_71	CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC	0.95	1.0
Compound_72	OC(C(F)(F)F)C(F)(F)F	0.69	1.0
Compound_73	CCN(C(C(=O)c1ccccc1)C)CC	0.04	0.0
Compound_74	OC=O	0.76	1.0
Compound_75	CCC(C(c1ccccc1)C(=O)OCC[N+](CC)(CC)C)C	0.04	0.0
Compound_76	COc1cc(Cl)c(cc1NC(=O)c1cc2ccccc2cc1O)OC	0.87	1.0
Compound_77	CC(=O)OC1CCC(CC1)NCc1ccccc1N	0.01	0.0
Compound_78	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1	0.09	0.0
Compound_79	COc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C	0.01	0.0
Compound_80	COC(=O)C1CCC(=O)N1	0.01	0.0
Compound_81	CCOc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.03	0.0
Compound_82	C=CCSC(=O)n1[nH]c(=O)c(c1N)c1ccccc1C	0.07	0.0
Compound_83	CC(=O)NCCCCC(C(=O)O)N	0.01	0.0
Compound_84	O1CC1c1ccccc1	0.99	1.0
Compound_85	O=C(Nc1c(I)cc(c(c1I)C(=O)O)I)CCCCC(=O)Nc1c(I)cc(c(c1I)C(=O)O)I	0.06	0.0
Compound_86	Oc1ccc(cc1n1nc2c(n1)cccc2)C(CC(C)(C)C)(C)C	0.95	1.0
Compound_87	CC(CCc1ccccc1)NCC(c1ccc(c(c1)C(=O)N)O)O	0.0	0.0
Compound_88	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_89	O=C(N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@@H](N1CCCNC1=O)C(C)C)O)Cc1ccccc1)COc1c(C)cccc1C	0.01	0.0
Compound_90	OC(=O)c1ccc(c(c1)N(=O)=O)C	0.61	1.0
Compound_91	NCCC[C@@H]1NC(=O)CNC(=O)C(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)CCCCCCCCC)CC(=O)N)CC(=O)O)C(C)OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(=O)O)C)CC(=O)O)CO)C(CC(=O)O)C)CC(=O)c1ccccc1N	0.0	0.0
Compound_92	OCN(c1nc(nc(n1)N(CO)CO)N(CO)CO)CO	0.08	0.0
Compound_93	CCOC(=O)CC(OOC(C)(C)C)(OOC(C)(C)C)C	0.87	1.0
Compound_94	CNc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_95	CC(C(=O)OC(=O)C(C)C)C	0.62	1.0
Compound_96	CCOc1cc(C=O)ccc1O	0.97	1.0
Compound_97	OC(=O)C1CCn2c1c(Br)cc2C(=O)c1ccccc1	0.09	0.0
Compound_98	CCN(CCOC(c1ccc(cc1)Cl)(c1ccccc1)C)CC	0.19	0.0
Compound_99	COC1=Cc2ccccc2N(c2c1cccc2)C(=O)OC	0.25	0.0
Compound_100	Oc1ccc(cc1)C1(OC(=O)c2c1cccc2)c1ccc(cc1)O	0.99	1.0
Compound_101	NC=O	0.99	1.0
Compound_102	FC(=C)F	0.98	1.0
Compound_103	CCC(c1noc(c1)N)(CC)C	0.4	0.0
Compound_104	CCCCCC(COC(=O)C(=C)C)CCC	0.99	1.0
Compound_105	CCN(=O)=O	0.91	1.0
Compound_106	OCC(C)C	0.9	1.0
Compound_107	CCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccc(cc1OCCCC)OCCCC)c1ccc(cc1O)OCCCC	0.33	0.0
Compound_108	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.03	0.0
Compound_109	CCCCC	0.97	1.0
Compound_110	CCN(C(=O)n1cnc(n1)S(=O)(=O)c1c(C)cc(cc1C)C)CC	0.43	0.0
Compound_111	CCCCCCCCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC	0.9	1.0
Compound_112	CCOS(=O)(=O)OCC	0.73	1.0
Compound_113	OCCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.04	0.0
Compound_114	CCCC(C(=O)OC)(CCC)C#N	0.91	1.0
Compound_115	CC(C(C)C)C	0.96	1.0
Compound_116	CCN(CCNC(=O)c1ccc(cc1)N=C(O)C)CC	0.02	0.0
Compound_117	OC(=O)c1ccccc1C(=O)O	0.61	1.0
Compound_118	CCCC1CCCCN1	0.26	0.0
Compound_119	CCCCOC(=O)CSCC(=O)OCCCC	0.95	1.0
Compound_120	Cc1cc(c(c(c1Cn1c(=O)n(Cc2c(C)cc(c(c2C)O)C(C)(C)C)c(=O)n(c1=O)Cc1c(C)cc(c(c1C)O)C(C)(C)C)C)O)C(C)(C)C	0.03	0.0
Compound_121	C=CCN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1)O	0.25	0.0
Compound_122	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2	0.28	0.0
Compound_123	COC(=O)Nc1nc2c([nH]1)cc(cc2)C(=O)c1ccccc1	0.09	0.0
Compound_124	C#C[C@]1(O)C=CC2C1(CC)CCC1C2CCC2=CC(=O)CCC12	0.08	0.0
Compound_125	CC(OC(=O)C1(CCOCC1)c1ccccc1)CCN1CCOCC1	0.01	0.0
Compound_126	COc1ccc(cc1)c1nc(nc(n1)c1ccccc1O)c1ccccc1	0.78	1.0
Compound_127	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)C[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.03	0.0
Compound_128	COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.01	0.0
Compound_129	CC(CNCC(C(Cc1ccccc1)NC(=O)OC(C)(C)C)O)C	0.01	0.0
Compound_130	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)N)Cl	0.95	1.0
Compound_131	CC(CN1CCOCC1)OCCN1CCOCC1	0.08	0.0
Compound_132	CCCCCCCCC=CCCCCCCCCO	0.97	1.0
Compound_133	CC(Nc1ccc(cc1)Nc1ccccc1)C	0.33	0.0
Compound_134	COc1ccc2c(c1)c(CC(=O)OCC(=O)OC(C)(C)C)c(n2C(=O)c1ccc(cc1)Cl)C	0.53	1.0
Compound_135	CSCC1CN(C(=O)O1)N=Cc1ccc(o1)N(=O)=O	0.04	0.0
Compound_136	c1ccc(cc1)c1ccccc1c1ccccc1	0.9	1.0
Compound_137	OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N	0.0	0.0
Compound_138	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(nc1=O)N	0.03	0.0
Compound_139	CCC(C1CCCc2c1nccc2)C	0.53	1.0
Compound_140	CCCCn1sc2c(c1=O)cccc2	0.31	0.0
Compound_141	CC1CCC(C(C1)OC(=O)c1ccccc1N)C(C)C	0.19	0.0
Compound_142	Ic1ccc(cc1)c1ccc(c(c1O)O)I	0.99	1.0
Compound_143	COC1CC(C)(C)N(C(C1)(C)C)CCOC(=O)CCC(=O)C	0.04	0.0
Compound_144	NC(=O)CC1(CCCCC1)CC(=O)O	0.01	0.0
Compound_145	O=C=NCCc1ccccc1	0.1	0.0
Compound_146	N=C1CC(=NN1c1ccccc1)C	0.2	0.0
Compound_147	FC1(F)C(F)(F)C(F)(F)C(C2(C1(F)C1(F)C(F)(F)C(F)(F)C(C(C1(F)C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F	0.91	1.0
Compound_148	N#CC(c1ccc(c(c1)OC)OS(=O)(=O)O)(C(C)C)CCCN(CCc1ccc(c(c1)OC)O)C	0.05	0.0
Compound_149	COC(c1ccccc1)(c1ccccc1)CCNCc1ccccc1	0.08	0.0
Compound_150	O=C1OC(=O)c2c1cc(cc2)Oc1ccc2c(c1)C(=O)OC2=O	0.86	1.0
Compound_151	CCC=C(C(OC(=O)C1C(C1(C)C)C=C(C)C)C#C)C	0.2	0.0
Compound_152	Nc1ccc(c(c1)S(=O)(=O)O)C	0.52	1.0
Compound_153	O=C1OCc2c1cccc2	0.97	1.0
Compound_154	C1CCCOCO1	0.92	1.0
Compound_155	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.51	1.0
Compound_156	CC(c1ccc(cc1)O)(CC(C)(C)C)C	0.99	1.0
Compound_157	NCCNCCO	0.4	0.0
Compound_158	BrCc1ccc(cc1)Br	0.97	1.0
Compound_159	C1OC1COc1ccc(cc1)N(CC1CO1)CC1CO1	0.55	1.0
Compound_160	CCOC(=O)c1c[nH]c2c(c1=O)cccc2	0.74	1.0
Compound_161	CCN(CCOc1ccc(cc1)C(=C(c1ccccc1)Cl)c1ccccc1)CC	0.04	0.0
Compound_162	NCCc1cc(OC)c(cc1OC)C	0.07	0.0
Compound_163	COc1ccc2c(c1)CCCC2	0.97	1.0
Compound_164	N#CCCOC(=O)C1=C(C)Nc2c(C1c1ccc(cc1OC)C#N)c(=O)[nH]cc2C	0.09	0.0
Compound_165	CCCCCCCCCCCCCCCCCCCCP1C2CCCCC1CC2	0.92	1.0
Compound_166	CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1	0.04	0.0
Compound_167	O=C1CCC2C(=C1)CCC1C2C(O)CC2(C1CCC2=O)C	0.16	0.0
Compound_168	CCCCC(C(=O)OOC(C)(C)C)CC	0.78	1.0
Compound_169	CON=C(C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)COC(=O)N)c1ccco1	0.0	0.0
Compound_170	OCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_171	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.0	0.0
Compound_172	CCC(=O)c1ccc(cc1)OC	0.98	1.0
Compound_173	Cc1ccccc1Nc1c(Cl)cccc1Cl	0.97	1.0
Compound_174	CC=CC=CC=O	0.98	1.0
Compound_175	CCCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.01	0.0
Compound_176	CCC(C1(CC)C(=O)NC(=O)NC1=O)C	0.01	0.0
Compound_177	CC(=CC1OCCC(=C)C1)C	0.7	1.0
Compound_178	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccn1	0.01	0.0
Compound_179	Cc1cc2n[nH]nc2cc1C	0.6	1.0
Compound_180	Clc1ccc(c(c1)c1cc(Cl)c(cc1Cl)Cl)Cl	1.0	1.0
Compound_181	Fc1nc(F)c(c(c1Cl)F)Cl	0.94	1.0
Compound_182	Nc1ccc(cc1)Cc1ccc(c(c1)Cl)N	0.98	1.0
Compound_183	CC(Cc1ccc(cc1)O)NCc1ccccc1	0.05	0.0
Compound_184	COC(=O)c1ccc(cc1N=NC(C(=O)Nc1ccc2c(c1)[nH]c(=O)[nH]2)C(=O)C)C(=O)OC	0.19	0.0
Compound_185	Clc1ccc2c(c1)S(=O)(=O)N=C(N2)C	0.01	0.0
Compound_186	CCCC1CCC(CC1)C1CCC(CC1)C=C	0.99	1.0
Compound_187	CCOC(=O)Nc1ccc(nc1N)NCc1ccc(cc1)F	0.02	0.0
Compound_188	O=C([C@H](c1ccccc1)NC(=O)N1CCNC1=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.01	0.0
Compound_189	CC(Cc1cc2ccccc2c(c1CC(C)C)S(=O)(=O)O)C	0.78	1.0
Compound_190	ICC1CCC(CC1)CI	0.94	1.0
Compound_191	Clc1ccc(c(c1)N)C	0.97	1.0
Compound_192	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.05	0.0
Compound_193	CCCCCCOCCOCCO	0.99	1.0
Compound_194	COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C	0.88	1.0
Compound_195	Nc1cc(C)[n+](c2c1cccc2)CCCCCCCCCC[n+]1c(C)cc(c2c1cccc2)N	0.01	0.0
Compound_196	OC(=O)CC(CC(C(=O)O)(C)C)C	0.29	0.0
Compound_197	CC(c1ccc(c2c(c1)c(C)cc2)C)C	0.98	1.0
Compound_198	NC(=O)OCC1N(O)C(=N)N2C3(C1NC(=N3)N)C(O)(O)C(C2)OS(=O)(=O)O	0.04	0.0
Compound_199	CN(Cc1ccccc1)C	0.05	0.0
Compound_200	COC1CC(OC(C1O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3=NO)C)C(=O)OC2CC(CC=C1C)OC1(C2)CCC(C(O1)C1CCCCC1)C	0.06	0.0
Compound_201	CCCN(C(=O)NC=O)CCOc1c(Cl)cc(cc1Cl)Cl	0.25	0.0
Compound_202	N[C@H](C(=O)O)CS	0.03	0.0
Compound_203	OC1COC(C(C1O)O)O	0.39	0.0
Compound_204	Clc1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.44	0.0
Compound_205	OCC(c1ccccc1)C=CC(c1ccccc1)C	0.69	1.0
Compound_206	c1cc2ccc3c4c2c(c1)cc1c4c2c(c3)cccc2cc1	1.0	1.0
Compound_207	BrCC=C	0.94	1.0
Compound_208	O=c1cc[nH]c(=S)[nH]1	0.11	0.0
Compound_209	CC(=O)C1(C)CC2=C(CC1(C)C)C(CCC2)(C)C	0.96	1.0
Compound_210	CCCCCCCCC=CCCCCCCCCNCCC#N	0.83	1.0
Compound_211	C=COCCOc1ccc(cc1)OCCOC=C	0.97	1.0
Compound_212	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.0	0.0
Compound_213	C=CC[C@@H]1C=C(C)C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@@H](C[C@@H]2OC)C)C(=O)C(=O)N2[C@H](C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)C(=CC1CC[C@H]([C@@H](C1)OC)O)C)CCCC2	0.02	0.0
Compound_214	O=N(=O)c1ccc(c(c1)Cl)C	0.39	0.0
Compound_215	CN1C(CSCC(F)(F)F)Nc2c(S1(=O)=O)cc(c(c2)Cl)S(=O)(=O)N	0.02	0.0
Compound_216	CN1C(=O)CCS(=O)(=O)C1c1ccc(cc1)Cl	0.62	1.0
Compound_217	CCCCCCC(c1ccccc1)CCCCC	0.87	1.0
Compound_218	OC(=O)Cc1ccc(cc1)OC(C(=O)O)(C)C	0.26	0.0
Compound_219	Clc1ccc(c(c1)O)C(=O)O	0.81	1.0
Compound_220	O=C1CCCC(=O)O1	0.87	1.0
Compound_221	ClC1=C(Cl)C2(C(C1(Cl)C(C2)C1CCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.91	1.0
Compound_222	C=CC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.61	1.0
Compound_223	O=N(=O)c1cc(cc(c1Cl)N)C(F)(F)F	0.83	1.0
Compound_224	O=C(C1=C(C)OCCS1=O)Nc1ccccc1	0.14	0.0
Compound_225	COc1nccc(c1S)C(F)(F)F	0.75	1.0
Compound_226	OCC1Oc2ccc(cc2OC1c1ccc(c(c1)OC)O)C1Oc2cc(O)cc(c2C(=O)C1O)O	0.64	1.0
Compound_227	Cc1ccc(cc1)OP(=O)(Oc1ccc(cc1)C)Oc1ccc(cc1)C	0.99	1.0
Compound_228	COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OC	0.91	1.0
Compound_229	Nc1ccc(c(c1)N(=O)=O)C	0.91	1.0
Compound_230	CC(C(=O)O)C	0.54	1.0
Compound_231	Nc1ccc(cc1)Nc1ccccc1	1.0	1.0
Compound_232	ClCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)CC[C@]21C)F)(C)C	0.05	0.0
Compound_233	Clc1ccc(c(c1)O)Cl	0.87	1.0
Compound_234	C1CCC(CC1)(N1CCCCC1)c1ccccc1	0.01	0.0
Compound_235	CNc1ccc(cc1)N=Nc1ccccc1	0.87	1.0
Compound_236	N#Cc1c[nH]c(c1)c1ccccc1F	0.83	1.0
Compound_237	N#Cc1ccc(cc1)C1CCCc2n1cnc2	0.94	1.0
Compound_238	C[C@]12Cc3cn[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C	0.01	0.0
Compound_239	OC(=O)[C@@H](Cc1cc(I)c(c(c1)I)Oc1cc(I)c(c(c1)I)O)N	0.02	0.0
Compound_240	CN(c1ccc(cc1)C1N(C)c2c(N1C)cccc2)C	0.36	0.0
Compound_241	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)N	0.8	1.0
Compound_242	CCN(CCn1cnc2c1c(=O)n(C)c(=O)n2C)CC	0.01	0.0
Compound_243	CCCC(COC(=O)N)(COC(=O)NC(C)C)C	0.01	0.0
Compound_244	CC(C=NCC1CCCC(C1)CN=CC(C)C)C	0.74	1.0
Compound_245	CCCCOCCOC(=O)C	0.94	1.0
Compound_246	C=CC1CCC=CC1	0.96	1.0
Compound_247	C=CCc1ccccc1OCC(CNC(C)C)O	0.0	0.0
Compound_248	NC1C(O)Cc2c1cccc2	0.08	0.0
Compound_249	OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F	0.03	0.0
Compound_250	CCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_251	CCCCC(CNc1ccc2c(c1)cccc2)CC	0.68	1.0
Compound_252	O=CC=C(C)C	0.87	1.0
Compound_253	Oc1ccc(cc1C)Sc1ccc(c(c1)C)O	0.97	1.0
Compound_254	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.91	1.0
Compound_255	COC(=O)[C@@H]1[C@@H](OC)[C@@H](C[C@H]2[C@@H]1C[C@H]1N(C2)CCc2c1[nH]c1c2cccc1)OC(=O)c1cc(OC)c(c(c1)OC)OC	0.01	0.0
Compound_256	N#Cc1ccc2c(c1)COC2=O	0.98	1.0
Compound_257	CCCCOCCOC(=O)c1cccnc1	0.48	0.0
Compound_258	O=Cc1ccc(cc1)c1ccccc1	0.9	1.0
Compound_259	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)C(C)C)CC(=O)O)NC(=O)C(CCCN=C(N)N)N	0.01	0.0
Compound_260	N#[N+]c1c(O)cc(c2c1cccc2)S(=O)(=O)[O-]	0.99	1.0
Compound_261	CC1COCc2c1cc1c(c2)C(C(C1(C)C)C)(C)C	0.96	1.0
Compound_262	CCC(CC(=O)OOC(c1ccccc1)(C)C)(C)C	0.94	1.0
Compound_263	Cc1ccc([nH]1)C	0.97	1.0
Compound_264	COC(=O)c1ccccc1O	0.94	1.0
Compound_265	Oc1cccc(c1O)P(=O)(c1ccccc1)c1ccccc1	0.86	1.0
Compound_266	FC(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.79	1.0
Compound_267	Cc1ccccc1Oc1ccccc1C	0.98	1.0
Compound_268	CSCC	0.95	1.0
Compound_269	Clc1cc(cc(c1N=Nc1c2ccccc2n(c1c1ccccc1)C)Cl)N(=O)=O	0.95	1.0
Compound_270	CCCC(c1ccccc1O)C	0.98	1.0
Compound_271	CCC(C(=O)O)(CO)CO	0.35	0.0
Compound_272	COP(=O)(Oc1cc(Cl)c(cc1Cl)Cl)OC	0.94	1.0
Compound_273	Oc1nnc[nH]1	0.43	0.0
Compound_274	CCCCN(CCC(=O)OCCOCC(COCCOC(=O)C=C)(COCCOC(=O)C=C)CC)CCCC	0.38	0.0
Compound_275	CCCCC(COCCCNC(=O)Nc1cccc2c1cccc2NC(=O)NCCCOCC(CCCC)CC)CC	0.2	0.0
Compound_276	O=C=NCCCCCCn1c(=O)n(CCCCCCN=C=O)c(=O)n(c1=O)CCCCCCN=C=O	0.01	0.0
Compound_277	OCC(COc1ccc(cc1)C(c1ccc(cc1)OCC(CO)O)(C)C)O	0.35	0.0
Compound_278	CNC[C@@H](c1cccc(c1)O)O	0.01	0.0
Compound_279	CCC=O	0.99	1.0
Compound_280	CCC(C(=O)O[C@H]1C[C@@H](C)C=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)(C)C	0.93	1.0
Compound_281	Oc1ccc(cc1)C1(CC2CC1C1C2CCC1)c1ccc(c(c1)O)O	0.96	1.0
Compound_282	CN(C(=O)NC1CCCCCCC1)C	0.59	1.0
Compound_283	OC(=O)c1ccccc1	0.93	1.0
Compound_284	CCCC(CC(Cc1ccc(cc1)Nc1ccc(cc1)CC(CC(CCC)C)C)C)C	0.95	1.0
Compound_285	CCOC(=O)c1cc(=O)c2c(o1)cccc2OCC(COc1cccc2c1c(=O)cc(o2)C(=O)OCC)O	0.66	1.0
Compound_286	O=C1NC(=O)CN1N=Cc1ccc(o1)c1ccc(cc1)N	0.0	0.0
Compound_287	CCCCCCCC[N+](CCCCCCCC)(C)C	0.88	1.0
Compound_288	Oc1nccnc1c1ccc(cc1)O	0.81	1.0
Compound_289	NC1CCc2c(C1)sc(n2)N	0.11	0.0
Compound_290	N#Cc1cc(Cl)cc(c1Cl)C#N	0.96	1.0
Compound_291	COc1cc(Cl)c(cc1N)OC	0.98	1.0
Compound_292	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1S(=O)C([C@@H]2C(=O)O)(C)C	0.01	0.0
Compound_293	O=C=Nc1ccccc1C	0.52	1.0
Compound_294	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.0	0.0
Compound_295	Nc1ccc2c(c1)nc1c(c2)ccc(c1)N	0.47	0.0
Compound_296	CCCCCCCCCCCCSC(CC(=O)C1C(C)C=CCC1(C)C)C	0.73	1.0
Compound_297	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1[nH]oc(=O)n1)c(ccc2)C(=O)OC	0.03	0.0
Compound_298	ClCC(COP(=O)(OCC(CCl)Cl)OCC(CCl)Cl)Cl	0.96	1.0
Compound_299	CCN(c1ccccc1)Cc1ccccc1	0.72	1.0
Compound_300	O=C(c1ccccc1Cl)C1CCCC1	0.92	1.0
Compound_301	OCC(COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O	0.03	0.0
Compound_302	CCCCCCCCC=O	0.96	1.0
Compound_303	CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC	0.55	1.0
Compound_304	NP(=O)(Oc1ccccc1)N	0.72	1.0
Compound_305	N#CC(=C)C(=O)OCCc1ccccc1	0.97	1.0
Compound_306	CCC1(CCC(C)C)C(=O)NC(=O)NC1=O	0.02	0.0
Compound_307	OC(=O)c1cc(ccc1F)S(=O)(=O)C	0.33	0.0
Compound_308	O=C(Cc1c(Cl)cccc1Cl)N=C(N)N	0.01	0.0
Compound_309	OCCCN(C)C	0.74	1.0
Compound_310	COC(=O)C(=O)c1ccccc1	0.95	1.0
Compound_311	CCCCCCCCNC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)NCCCCCCCC	0.51	1.0
Compound_312	O=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.95	1.0
Compound_313	C=CCN1CCCC1CN=C(c1cc(cc(c1OC)OC)S(=O)(=O)N)O	0.03	0.0
Compound_314	N#Cc1ccc(cc1)Nc1nccc(=O)[nH]1	0.09	0.0
Compound_315	CN(S(=O)(=O)N(c1ccccc1)SC(Cl)(Cl)F)C	0.96	1.0
Compound_316	O[C@H]1CC[C@]2(C(=CC=C3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](C=C[C@@H](C(C)C)C)C)C)C1)C	0.05	0.0
Compound_317	CC(=O)CCl	0.94	1.0
Compound_318	CCCOP(=S)(OP(=S)(OCCC)OCCC)OCCC	0.9	1.0
Compound_319	ClCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.72	1.0
Compound_320	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CO)Cl	0.12	0.0
Compound_321	CCC1(CC)C(=O)NC=CC1=O	0.2	0.0
Compound_322	ClCC#CCOC(=O)Nc1cccc(c1)Cl	0.91	1.0
Compound_323	CC(=O)C1(C)CC2C(=CC1C)CCCC2(C)C	0.95	1.0
Compound_324	Clc1ccc2c(c1)CCc1c(C2=C2CCNCC2)nccc1	0.0	0.0
Compound_325	O=C(Oc1ccc(cc1Cl)Cl)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_326	OC1CCCC2C(C=C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.51	1.0
Compound_327	C=CC(=O)OC(C)(C)C	0.77	1.0
Compound_328	CCNC(=O)[C@@H](OC(=O)Nc1ccccc1)C	0.12	0.0
Compound_329	BrCCOc1ccccc1OC	0.98	1.0
Compound_330	CCCCCCCCCc1ccccc1OCCO	0.98	1.0
Compound_331	Clc1ccc(cc1)C(c1ccccc1)(OCCC1CCCN1C)C	0.04	0.0
Compound_332	O=Cc1c2ccccc2cc2c1cccc2	0.98	1.0
Compound_333	O=C1N(N)CC(=O)N2[C@@H]1Cc1c([C@H]2c2ccc3c(c2)OCO3)[nH]c2c1cccc2	0.1	0.0
Compound_334	CCCCC(=O)C	0.91	1.0
Compound_335	Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F	0.57	1.0
Compound_336	CC(OC(=O)c1ccccc1)COC(=O)c1ccccc1	0.93	1.0
Compound_337	Clc1cc(Br)c(c(c1N)Cl)C	0.96	1.0
Compound_338	c1cc[n+]2c(c1)c1cccc[n+]1CC2	0.91	1.0
Compound_339	N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1	0.92	1.0
Compound_340	BrCC(=O)c1ccc(cc1)O	0.98	1.0
Compound_341	Nc1cc(cc2c1C(=O)C(=NNc1cc(ccc1O)N(=O)=O)C(=C2)S(=O)(=O)O)S(=O)(=O)O	0.8	1.0
Compound_342	CC(Cc1ccccc1)(O)C	0.89	1.0
Compound_343	COc1cc2c(ncnc2cc1OCC1CCN(CC1)C)Nc1ccc(cc1F)Br	0.02	0.0
Compound_344	OC[C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O	0.04	0.0
Compound_345	CC(n1nnc(n1)c1ccccc1)(c1ccccc1)C	0.81	1.0
Compound_346	CCOC=C(C(=O)OCC)C#N	0.96	1.0
Compound_347	CC(=O)ON(S(=O)(=O)c1ccc(cc1)N)c1noc(c1)C	0.11	0.0
Compound_348	CN1CC(=O)N(CC1=O)C	0.09	0.0
Compound_349	CCCC(C(=O)OCC)(C(=O)OCC)CCC	0.47	0.0
Compound_350	OC1C(=O)OCC1(C)C	0.55	1.0
Compound_351	CCCCC(c1ccccc1)O	0.72	1.0
Compound_352	COc1cc2nc(nc(c2cc1OC)N)N1CCN(CC1)C(=O)C1CCCO1	0.0	0.0
Compound_353	CC(OP(=O)(Oc1ccccc1)O)C	0.71	1.0
Compound_354	CCC(=O)O	0.92	1.0
Compound_355	CC(c1cc(Sc2cc(c(cc2C)O)C(C)(C)C)c(cc1O)C)(C)C	0.93	1.0
Compound_356	Cc1cccc(c1)N	0.99	1.0
Compound_357	OC(=O)CCC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.91	1.0
Compound_358	CCCCCCCC(=O)O	0.91	1.0
Compound_359	CCN(C(=O)c1cccnc1)CC	0.13	0.0
Compound_360	COC(=O)CON=C(c1csc(n1)N)C(=O)Sc1nc2c(s1)cccc2	0.24	0.0
Compound_361	C#CCC1=C(C)C(CC1=O)OC(=O)[C@H]1[C@@H](C1(C)C)C=C(C)C	0.41	0.0
Compound_362	CC(c1ccc(cc1)O)(c1ccc(cc1)O)C	1.0	1.0
Compound_363	CCCCCCCCCCCCCCOC(=O)CCCCCCCC=CCCCCCCCC	0.87	1.0
Compound_364	CCN(CCS(=O)(=O)[C@@H]1CCN2C1C(=O)O[C@H](C(C)C)[C@H](C)C=CC(=O)NCC=CC(=C[C@H](CC(=O)Cc1nc(C2=O)co1)O)C)CC	0.01	0.0
Compound_365	O=C1CC(=O)CC(C1)(C)C	0.97	1.0
Compound_366	FC(C(Oc1cc(Cl)c(cc1Cl)N(=O)=O)(F)F)C(F)(F)F	0.98	1.0
Compound_367	CC(c1ccc(cc1)N=C=O)C	0.87	1.0
Compound_368	CC(Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl)C	1.0	1.0
Compound_369	Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1	0.99	1.0
Compound_370	CC(CC(=O)OCC(OCn1cnc2c1nc(N)nc2O)COC(=O)C)CN=C(c1cc(Cl)ccc1O)c1ccccc1	0.02	0.0
Compound_371	Clc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.96	1.0
Compound_372	OC(=O)C(F)(F)F	0.97	1.0
Compound_373	C=CCOC(=O)OCCOCCOC(=O)OCC=C	0.96	1.0
Compound_374	CNCCc1ccc(c(c1)OC(=O)C(C)C)OC(=O)C(C)C	0.05	0.0
Compound_375	COc1c(C)cnc(c1C)CO	0.07	0.0
Compound_376	CC(C(=O)O)CN(c1c(I)cc(c(c1I)N)I)C(=O)C	0.02	0.0
Compound_377	O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.01	0.0
Compound_378	OC1c2ccccc2Oc2c1cccc2	0.99	1.0
Compound_379	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(c2c1cccc2)CC	0.56	1.0
Compound_380	CCCCCCCCCCCCCOC(=O)c1ccc(c(c1)C(=O)OCCCCCCCC(C)C)C(=O)OCCCCCCCC(C)C	0.84	1.0
Compound_381	O=C(C(=C)C)OCCCOc1ccc(cc1)C(c1ccc(cc1)OCCCOC(=O)C(=C)C)(C)C	0.71	1.0
Compound_382	CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCCC2=CC=C1C[C@@H](O)CCC1=C)C)C	0.03	0.0
Compound_383	ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.23	0.0
Compound_384	CC(CCC(C(O)C)C)C	0.39	0.0
Compound_385	CC(=O)OCC(=O)C1=CCC2C1(C)CC1OC31C2CCC1=CC(=O)C=CC31C	0.81	1.0
Compound_386	CCOCC(OC(=O)C)C	0.87	1.0
Compound_387	Nc1cnn(c(=O)c1Cl)c1ccccc1	0.07	0.0
Compound_388	Cc1cccc(c1N)C	0.98	1.0
Compound_389	CCOC(=O)C1OC1(C)c1ccccc1	0.76	1.0
Compound_390	FC(S(=O)(=O)N)(F)F	0.8	1.0
Compound_391	O=C=NCCCCCCN=C=O	0.48	0.0
Compound_392	OCC(=O)C1(O)C(=C)CC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C	0.08	0.0
Compound_393	Oc1nc[nH]c(=O)c1	0.29	0.0
Compound_394	SCC(CS(=O)(=O)O)S	0.09	0.0
Compound_395	Cc1cc2c(cc1Cl)oc1c2c(Cl)c(cc1Cl)Cl	1.0	1.0
Compound_396	C=CCOc1ccc(cc1Cl)CC(=O)O	0.93	1.0
Compound_397	O=N(=O)c1cc2c(ncnc2cc1Cl)Nc1ccc(c(c1)Cl)F	0.92	1.0
Compound_398	NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F	0.06	0.0
Compound_399	Clc1ccc(c(c1)C(c1ccccc1)O)NCC1CC1	0.18	0.0
Compound_400	Cc1cccc(c1C)S(=O)(=O)O	0.55	1.0
Compound_401	CC(CCCC1=CCS(=O)(=O)C1)(O)C	0.38	0.0
Compound_402	ClC(=O)c1ccc(cc1)C(=O)Cl	0.99	1.0
Compound_403	Oc1ccc(cc1)C(c1ccc(cc1)O)(c1ccccc1)C	1.0	1.0
Compound_404	COc1ccc(cc1C(CNC(=O)CN)O)OC	0.0	0.0
Compound_405	CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C	0.89	1.0
Compound_406	N#C[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC1(C2)OCCO1	0.12	0.0
Compound_407	C=CCCCCCCCCC(=O)OC	0.97	1.0
Compound_408	CCCCCCCCN(CCCN)CCCN	0.64	1.0
Compound_409	CCN(c1ccccc1)N=O	0.75	1.0
Compound_410	O=C1NC(=O)C(S1)Cc1ccc(cc1)OCCN(c1ccccn1)C	0.01	0.0
Compound_411	Nc1cccc(c1)OC1(CC=C(C=C1)c1ccccc1)Oc1cccc(c1)N	0.91	1.0
Compound_412	Oc1ccc(c(c1)S(=O)(=O)O)O	0.33	0.0
Compound_413	CCC=CCCOC(=O)C	0.95	1.0
Compound_414	CBr	0.99	1.0
Compound_415	CNC(C(=O)c1ccc(cc1)F)C	0.3	0.0
Compound_416	CCCCCOC(=O)C	0.98	1.0
Compound_417	ClCC(=O)N(c1c(C)cccc1CC)COC(C)C	0.99	1.0
Compound_418	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	1.0	1.0
Compound_419	N#CNC(=NCCCCCCN=C(NC#N)N)N	0.27	0.0
Compound_420	CCCCNc1ccc(cc1)C(=O)OCCN(C)C	0.0	0.0
Compound_421	Cc1ccc(cc1C)C(c1cc(C)c(c(c1O)O)C)C	0.99	1.0
Compound_422	COC(=O)c1ccc(cc1)C(C)(C)C	0.97	1.0
Compound_423	CC(=O)c1ccc2c(c1)COc1c2cc2CCCC(=O)c2c1	0.98	1.0
Compound_424	CCC(=O)C(c1ccccc1)(c1ccccc1)CCN(C)C	0.04	0.0
Compound_425	OC(=O)C(c1ccccc1)(C)C	0.55	1.0
Compound_426	CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2	0.0	0.0
Compound_427	ClC(=O)c1cc(C)cc(c1)C	0.97	1.0
Compound_428	O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F	0.77	1.0
Compound_429	O=C(C(c1ccccc1)N=N#N)NC1C(=O)N2C1SC(C2C(=O)O)(C)C	0.02	0.0
Compound_430	OC(=O)[C@H](Oc1ccc(cc1)O)C	0.6	1.0
Compound_431	CC(=C)C(=O)OCCO	0.97	1.0
Compound_432	OCCN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)CO	0.01	0.0
Compound_433	Cc1ccc2c(c1)nn[nH]2	0.79	1.0
Compound_434	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	0.01	0.0
Compound_435	CN1CCCC1Cc1c[nH]c2c1cc(Br)cc2	0.05	0.0
Compound_436	CC(=O)Nc1nnc(s1)S(=O)(=O)N	0.01	0.0
Compound_437	CC1=CC(=O)OC(O1)(C)C	0.49	0.0
Compound_438	CC([N+](C)(C)C)CN1c2ccccc2Sc2c1cccc2	0.07	0.0
Compound_439	OC(=O)C1(O)c2ccccc2c2c1cccc2	0.61	1.0
Compound_440	Clc1ccc(c(c1)Cl)Oc1cc(Cl)c(cc1N)Cl	0.99	1.0
Compound_441	CC(C(=O)OOC(=O)C(C)C)C	0.66	1.0
Compound_442	CCC(C(c1ccc(cc1)O)CC)C(c1ccc(cc1)O)C	0.78	1.0
Compound_443	COC(=O)C(c1ccccc1Cl)N1CCc2c(C1)ccs2	0.02	0.0
Compound_444	Brc1cc(Br)c(cc1Oc1cc(Br)c(cc1Br)Br)Br	1.0	1.0
Compound_445	Oc1ccc2c(c1)CCC1C2CCc2c1ccc(c2)O	0.99	1.0
Compound_446	CCCCC(COC(=O)CCC(=O)OCC(CCCC)CC)CC	0.11	0.0
Compound_447	O=C1OCc2c1c(Cl)c(Cl)c(c2Cl)Cl	0.97	1.0
Compound_448	Cc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_449	CN(C1CC(c2c1cccc2)c1ccccc1)C	0.03	0.0
Compound_450	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]12CCC(=O)O1)C)C	0.94	1.0
Compound_451	COc1cc2c(cc1OC)[nH]c(c2CCN1CCN(CC1)c1ccccc1)C	0.0	0.0
Compound_452	O1CCN(CC1)CN1CCOCC1	0.27	0.0
Compound_453	CC(OP(=O)(OC(C)(C)C)O)(C)C	0.38	0.0
Compound_454	Clc1ccc2c(c1)C(=NC(C(=O)N2C)OC(=O)N(C)C)c1ccccc1	0.05	0.0
Compound_455	OC(=O)C=CC(=O)O	0.15	0.0
Compound_456	CCOC1=C(O)C(=O)OC1C(CO)O	0.3	0.0
Compound_457	Clc1ccc(c(c1)Cc1ccccc1)O	0.97	1.0
Compound_458	C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.49	0.0
Compound_459	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl	0.95	1.0
Compound_460	O=C1CCCCC(=O)OCCOCCO1	0.91	1.0
Compound_461	COCC(=O)Nc1c(I)c(C(=O)NCC(OC(=O)C)COC(=O)C)c(c(c1I)C(=O)Cl)I	0.11	0.0
Compound_462	CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)/N=N/c1ccccc1)S(=O)(=O)O	0.77	1.0
Compound_463	N[C@@H]1CC1c1ccccc1	0.0	0.0
Compound_464	OCC(F)(F)F	0.9	1.0
Compound_465	CCOC(=O)c1cn(CC)c2c(c1=O)cc(c(c2F)F)F	0.04	0.0
Compound_466	CCC(C(=O)N(c1cccc(c1)C)C)CC	0.89	1.0
Compound_467	C1CCC=CC1	0.91	1.0
Compound_468	COc1ccc(cc1O)OCC1CNCCC1c1ccc(cc1)F	0.02	0.0
Compound_469	CC(NNC(=O)c1ccncc1)C	0.06	0.0
Compound_470	CN(CC(O)C)C	0.12	0.0
Compound_471	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC	0.88	1.0
Compound_472	OC(=O)Cc1ccc(cc1)c1ccccc1	0.07	0.0
Compound_473	FC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(OC(C(S(=O)(=O)F)(F)F)(F)F)F)(F)F)F	0.88	1.0
Compound_474	CCCCC(=O)Cl	0.99	1.0
Compound_475	CCC1(NC(=O)N(C1=O)C)c1ccccc1	0.04	0.0
Compound_476	OC(=O)CCCCCCCC=CCCCCCCCCS(=O)(=O)O	0.1	0.0
Compound_477	NC(=Nc1ccccc1C)Nc1ccccc1C	0.05	0.0
Compound_478	CCCCCCC=O	0.95	1.0
Compound_479	CC(Cc1ccccc1)(N)C	0.01	0.0
Compound_480	CCOCCn1c(nc2c1cccc2)N1CCCN(CC1)C	0.01	0.0
Compound_481	COC(C(C)C)(OC)OC	0.86	1.0
Compound_482	CCC(c1ccc(cc1)O)C	0.99	1.0
Compound_483	ClCC(C(Cc1ccccc1)NC(=O)OC)O	0.08	0.0
Compound_484	COc1c(nccc1Cl)CSc1nc2c([nH]1)cc(cc2)OC(F)F	0.24	0.0
Compound_485	O=Cc1ccc(cc1)C(C)(C)C	1.0	1.0
Compound_486	OCC(C1CCC(C(C1)Br)Br)Br	0.89	1.0
Compound_487	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)C(O)(C)C	0.02	0.0
Compound_488	Nc1nc(=O)c2c([nH]1)n(COCCO)cn2	0.0	0.0
Compound_489	C#CC(CCC=C(C)C)(O)C	0.11	0.0
Compound_490	CCCCCCCCCCCCC(CCCCCCCCCC)CO	0.97	1.0
Compound_491	O=CC(=C(C(=O)O)Cl)Cl	0.57	1.0
Compound_492	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.0	0.0
Compound_493	CN(CCC(c1cccs1)O)C	0.04	0.0
Compound_494	CCC(c1cccc(c1)OC)(CN)CC	0.12	0.0
Compound_495	COC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F	0.75	1.0
Compound_496	CCCCCCCCCCCCCCCCCC(=O)Cl	0.99	1.0
Compound_497	C=CCCCCCCCCC(=O)O	0.44	0.0
Compound_498	COC(=O)C1C(CC2N([C@@H]1CC2)C)OC(=O)c1cccc(c1)O	0.03	0.0
Compound_499	Nc1ccc(c(n1)c1cccc(c1)C(=O)OC(C)(C)C)C	0.54	1.0
Compound_500	ClCCN(CCCl)C	0.38	0.0
Compound_501	ClCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.88	1.0
Compound_502	O=C1CC[C@]2(C(=C1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.9	1.0
Compound_503	CCON=C(C1=C(O)CC(CC1=O)c1c(C)cc(c(c1C)C(=O)CCC)C)CC	0.32	0.0
Compound_504	Clc1cc(Cl)c(c(c1)Cl)N1N=C(CC1=O)Nc1cc(ccc1Cl)N(=O)=O	0.14	0.0
Compound_505	NCCc1cc(OC)c(cc1OC)I	0.14	0.0
Compound_506	O=Cc1ccccc1Cl	0.99	1.0
Compound_507	CCCCC1C(=O)N(N(C1=O)c1ccc(cc1)O)c1ccccc1	0.03	0.0
Compound_508	COc1cc(Br)c(cc1O)C=O	0.98	1.0
Compound_509	CCCn1c(C)c(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.08	0.0
Compound_510	CC(CC(c1ccc(cc1)O)c1ccc(cc1)O)C	0.99	1.0
Compound_511	COC(=O)Cc1c(sc(c1C#N)N)C(=O)OC	0.19	0.0
Compound_512	Cn1cncc1	0.34	0.0
Compound_513	CCCCCC(C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O)O	0.07	0.0
Compound_514	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_515	CN1(=O)CCOCC1	0.25	0.0
Compound_516	Cc1cccc(c1)C(=O)O	0.88	1.0
Compound_517	NC(=O)OCC1N(O)C(=N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.01	0.0
Compound_518	CCCCCCCCCCCC#N	0.93	1.0
Compound_519	C1CCCNC1	0.39	0.0
Compound_520	CCCCC(C(CC)C)CCC(CC(CCC(CC(C)C)CCCC(CC(CO)C)C)CCC)CC	0.88	1.0
Compound_521	CCC=C	0.99	1.0
Compound_522	CCN(C(=O)CSc1ccc(nn1)Cl)CC	0.66	1.0
Compound_523	ClC(=O)c1c(C)cc(cc1C)C	0.99	1.0
Compound_524	ClC(C(F)(F)F)Br	0.98	1.0
Compound_525	OC(=O)C1OC(OC2CCC3(C(=CCC4C3CCC3(C4CCC3=O)C)C2)C)C(C(C1O)O)O	0.54	1.0
Compound_526	OC(=O)c1cccc(c1O)O	0.32	0.0
Compound_527	Clc1cc(Cl)c2c(c1)oc1c2cc(cc1Cl)C	1.0	1.0
Compound_528	ClC(=O)C(C)(C)C	0.96	1.0
Compound_529	CCCCN(c1ccc(cc1)C(=C(C#N)C#N)C#N)CCc1ccccc1	0.42	0.0
Compound_530	Brc1cc2oc(=O)[nH]c2nc1	0.17	0.0
Compound_531	CC(Oc1cc(NNC(=O)C(C)(C)C)c(cc1Cl)Cl)C	0.75	1.0
Compound_532	CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCC	0.95	1.0
Compound_533	C=C(c1ccccc1)CC(c1ccccc1)(C)C	0.98	1.0
Compound_534	CCCCNc1cc(cc(c1Oc1ccccc1)S(=O)(=O)N)C(=O)O	0.01	0.0
Compound_535	CC(C(=O)Nc1c(C)cccc1C)N	0.19	0.0
Compound_536	OC(=O)c1cnc2c(c1)ccc(c2C(=O)O)Cl	0.59	1.0
Compound_537	CC(C#C)(CC)O	0.79	1.0
Compound_538	OC1CC(C)(C)N(C(C1)(C)C)C	0.02	0.0
Compound_539	O[C@@H](C[C@H](CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1	0.01	0.0
Compound_540	N#CCCNCCCOCCCCCCCCC(C)C	0.57	1.0
Compound_541	COc1ccc(cc1)C=C(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)C(=O)OC1CC(C)(C)N(C(C1)(C)C)C	0.04	0.0
Compound_542	CCOC(=O)C=C(C=CCC(CCCC(C)C)C)C	0.99	1.0
Compound_543	OC(COc1cccc2c1oc(c2)C(=O)C)CNC(C)C	0.0	0.0
Compound_544	CCCCCCCCC=CCCCCCCCC[N+](Cc1ccccc1)(C)C	0.35	0.0
Compound_545	ClC(=O)c1cccs1	0.98	1.0
Compound_546	CCOc1ccccc1NC(=O)c1cc2ccccc2cc1O	0.69	1.0
Compound_547	C=CC(=O)NCCCN(C)C	0.15	0.0
Compound_548	NCCCC(CN)C	0.76	1.0
Compound_549	CCOC(C)(C)C	0.95	1.0
Compound_550	CCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.69	1.0
Compound_551	Oc1ccc(cc1Cc1cc(N)ccc1O)N	0.87	1.0
Compound_552	CN(c1ccc2c(c1)ccc([n+]2C)C=Cc1cc(n(c1C)c1ccccc1)C)C	0.38	0.0
Compound_553	C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C	0.96	1.0
Compound_554	OCC1OC(Oc2cc(O)c(c(c2)O)C(=O)CCc2ccc(cc2)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O	0.29	0.0
Compound_555	COc1cc(cc(c1OC)OC)[C@H]1[C@@H]2C(=O)OC[C@@H]2[C@H](c2c1cc1OCOc1c2)O	0.35	0.0
Compound_556	OC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F	0.14	0.0
Compound_557	FC(C(C(C(C(C(C(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_558	FC(c1ccccc1S(=O)(=O)N)(F)F	0.4	0.0
Compound_559	CCCCCC(CCC)CN	0.76	1.0
Compound_560	COc1ccc(c(c1)C(C)(C)C)O	0.99	1.0
Compound_561	OC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=N)N)C1CCCCC1	0.01	0.0
Compound_562	COc1cccc(c1C(=O)O)C	0.43	0.0
Compound_563	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F	0.84	1.0
Compound_564	Ic1cnn(c1)C1CCNCC1	0.07	0.0
Compound_565	CCCC(=O)C	0.86	1.0
Compound_566	NCCS	0.28	0.0
Compound_567	C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC	0.0	0.0
Compound_568	CCCCCCCCCCCCCCOC(=O)c1cc(cc(c1)S(=O)O)C(=O)OCCCCCCCCCCCCCC	0.47	0.0
Compound_569	OCC(O)C	0.97	1.0
Compound_570	CC(=C)C(=O)OCCN1CCNC1=O	0.03	0.0
Compound_571	CCN1CCCC1CN=C(c1cc(ccc1OC)S(=O)(=O)CC)O	0.09	0.0
Compound_572	Clc1cccc(c1c1ccc(cc1)O)Cl	1.0	1.0
Compound_573	OC[C@H]1O[C@@H](OCc2cc(=O)c3c(o2)cc2c(c3OC)cco2)[C@@H]([C@H]([C@@H]1O)O)O	0.11	0.0
Compound_574	N#CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC2(O1)CCCC2	0.23	0.0
Compound_575	CCCCC(CCl)CC	1.0	1.0
Compound_576	CCCCCCCCCCCCCCCl	0.98	1.0
Compound_577	ClCC=C	0.96	1.0
Compound_578	CNCC12CCC(c3c1cccc3)c1c2cccc1	0.05	0.0
Compound_579	COc1ccccc1OCCN(Cc1ccccc1)CC(COc1cccc2c1c1ccccc1[nH]2)O	0.03	0.0
Compound_580	CN(c1ccccc1)C(=S)SSC(=S)N(c1ccccc1)C	0.96	1.0
Compound_581	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.03	0.0
Compound_582	Fc1ccc(c(c1)F)c1ccc(c(c1)C(=O)O)O	0.04	0.0
Compound_583	CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC	0.41	0.0
Compound_584	CNC(c1cccc(c1)O)C	0.84	1.0
Compound_585	CCCCC(C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(CCCC)CC)CC	0.07	0.0
Compound_586	CCC(c1cc(cc(c1O)n1nc2c(n1)cccc2)C(C)(C)C)C	0.97	1.0
Compound_587	C=CCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O	0.94	1.0
Compound_588	Clc1ccc(cc1)C(c1ccccc1)(O)C	0.97	1.0
Compound_589	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)(C)C)O)(C)C	0.9	1.0
Compound_590	N#CCC(CCCC(C)C)C	0.92	1.0
Compound_591	ClN1C(=O)N(C(C1=O)(C)C)Br	0.9	1.0
Compound_592	CCOC(=O)OC(OC(=O)[C@@H]1N2C(=O)C([C@H]2SC1(C)C)NC(=O)[C@@H](c1ccccc1)N)C	0.01	0.0
Compound_593	CCOC(=O)[C@@H](NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C)CCC(=O)OCC	0.01	0.0
Compound_594	COC(C(C(=O)O)Oc1nc(C)cc(n1)C)(c1ccccc1)c1ccccc1	0.07	0.0
Compound_595	COC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.83	1.0
Compound_596	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl	0.98	1.0
Compound_597	CCCc1ccc2c(c1)OCO2	0.98	1.0
Compound_598	ClCC(=O)N(c1c(C)cccc1C)C1CCOC1=O	0.16	0.0
Compound_599	NCCC(=O)O	0.02	0.0
Compound_600	Cc1cccc(c1)OP(=O)(Oc1cccc(c1)C)Oc1cccc(c1)C	0.99	1.0
Compound_601	CNC1C(OC2C(C1O)OC(C(C2)N)OC1C(N)CC(C(C1O)O)N)OC1OC(CO)C(C(C1O)O)N	0.01	0.0
Compound_602	CCC(=O)OC1=C2CCC(C1)C2	0.89	1.0
Compound_603	N[C@@H]1CON=C1O	0.0	0.0
Compound_604	CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C	0.53	1.0
Compound_605	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)C)C	0.07	0.0
Compound_606	c1cccs1	0.95	1.0
Compound_607	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc(n1)C(=O)N	0.03	0.0
Compound_608	CCCSSSCCC	0.94	1.0
Compound_609	Brc1ccc(cc1)Oc1ccc(cc1Br)Br	1.0	1.0
Compound_610	NC(=O)C(Cl)(Cl)Cl	0.82	1.0
Compound_611	Clc1ccc2c(c1)[nH]c(=O)c1c([nH]2)cccc1	0.24	0.0
Compound_612	O=C(c1ccc(cc1)Cl)NCCN1CCOCC1	0.0	0.0
Compound_613	OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	0.0	0.0
Compound_614	CC(=O)CCC=C(C)C	0.19	0.0
Compound_615	C=CC(=O)OCc1c(Br)c(Br)c(c(c1Br)Br)Br	0.98	1.0
Compound_616	O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CCN([C@H]1C4)C3	0.0	0.0
Compound_617	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	0.92	1.0
Compound_618	COc1nc(nc(c1)Cl)NC(=O)NS(=O)(=O)c1ccccc1C(=O)O	0.09	0.0
Compound_619	OCC(N(C)C)(C)C	0.05	0.0
Compound_620	Clc1ccccc1c1ccccc1	0.95	1.0
Compound_621	O=N(=O)c1ccc(c(c1)C)C	0.97	1.0
Compound_622	O=CC=Cc1c(nc(c(c1c1ccc(cc1)F)COC)C(C)C)C(C)C	0.9	1.0
Compound_623	OCCCOCCN(CCOCCCO)CCOCCCO	0.19	0.0
Compound_624	CCNC(=O)NC(=O)C(=NOC)C#N	0.09	0.0
Compound_625	Nc1c2C(=O)c3ccccc3C(=O)c2c(cc1S(=O)(=O)O)Nc1cccc(c1)S(=O)(=O)CCOS(=O)(=O)O	0.69	1.0
Compound_626	C1CCCO1	0.98	1.0
Compound_627	C=C1CCC2(C1C2)C(C)C	0.89	1.0
Compound_628	Cc1c(F)cccc1Cl	0.76	1.0
Compound_629	CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C	0.0	0.0
Compound_630	COC(=O)CC(C(=O)OC)C(=O)C	0.34	0.0
Compound_631	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F	0.12	0.0
Compound_632	NC(=O)NC1NC(=O)NC1=O	0.01	0.0
Compound_633	Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.08	0.0
Compound_634	CN(CCS(=O)(=O)c1ccc(cc1)N1CCC(=N1)c1ccc(cc1)Cl)C	0.08	0.0
Compound_635	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)O)C	0.05	0.0
Compound_636	Nc1ccc(cc1S(=O)(=O)O)S(=O)(=O)O	0.64	1.0
Compound_637	CSc1nn2c(c1N(=O)=O)cccc2	0.84	1.0
Compound_638	CC(NCC(c1ccccc1Cl)O)C	0.0	0.0
Compound_639	ClCc1ccccc1Cl	0.69	1.0
Compound_640	Brc1ccc(nc1)N(=O)=O	0.88	1.0
Compound_641	CCOP(=S)(SCn1nnc2c(c1=O)cccc2)OCC	0.75	1.0
Compound_642	Ic1cc(I)c(c(c1)C(=O)O)I	0.97	1.0
Compound_643	CN(P(=O)(N(C)C)F)C	0.95	1.0
Compound_644	CCc1ccccc1	0.97	1.0
Compound_645	O=C(C1CCCCN1)Nc1c(C)cccc1C	0.01	0.0
Compound_646	CN(c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccc(cc1)N(C)C)C	0.98	1.0
Compound_647	Cc1ccc2c(c1)c(=O)c1c([nH]2)cc2c(c1)[nH]c1c(c2=O)cc(cc1)C	0.58	1.0
Compound_648	Fc1nc2c(s1)cccc2	0.97	1.0
Compound_649	C=CC1OCC2(CO1)COC(OC2)C=C	0.81	1.0
Compound_650	CCCCOP(=O)(OCCCC)O	0.88	1.0
Compound_651	CN(C(C(c1ccccc1)O)C)Cc1ccccc1	0.01	0.0
Compound_652	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C	0.01	0.0
Compound_653	O=C(c1ccccc1)OCCCc1ccccc1	0.93	1.0
Compound_654	CCOc1ccccc1O[C@@H](c1ccccc1)[C@H]1OCCNC1	0.03	0.0
Compound_655	CC(CC(OB1OC(C)CC(O1)(C)C)(C)C)OB1OC(C)CC(O1)(C)C	0.87	1.0
Compound_656	CC(=O)NC1CCSC1=O	0.06	0.0
Compound_657	O=C1CCCN1C	0.85	1.0
Compound_658	CNC(=NN(=O)=O)NCc1cnc(s1)Cl	0.77	1.0
Compound_659	Clc1c(C)nc(c(c1Cl)Cl)Cl	0.99	1.0
Compound_660	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br	0.98	1.0
Compound_661	CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCOC(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC	0.44	0.0
Compound_662	CCOC(=O)C(C1CCCCCCCCCCC1)C	0.97	1.0
Compound_663	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.87	1.0
Compound_664	O=C(c1cc2ccccc2cc1O)Nc1ccccc1	0.95	1.0
Compound_665	CCBr	0.97	1.0
Compound_666	COc1ccccc1N1CCNCC1	0.0	0.0
Compound_667	Fc1ccc(cc1)CNC(=O)c1nc(n(c(=O)c1OC(=O)C(C)(C)C)C)C(N)(C)C	0.0	0.0
Compound_668	N#CC(NC(=O)c1ccc(cc1)SC(F)(F)F)(COc1cc(C#N)ccc1C(F)(F)F)C	0.48	0.0
Compound_669	CCCI	0.98	1.0
Compound_670	CCCCOCC(CN1C(=O)N(CC(OC(=N)O)COCCCC)C(=O)C(C1=O)(CC)c1ccccc1)OC(=N)O	0.01	0.0
Compound_671	CCCC[N+]1(C)[C@H]2CC(C[C@H]1[C@H]1[C@@H]2O1)OC(=O)C(c1ccccc1)CO	0.01	0.0
Compound_672	NCCOCC	0.95	1.0
Compound_673	CC(=O)OC(Cc1ccccc1)(C)C	0.9	1.0
Compound_674	CCN(c1ccc(c(c1)NC(=O)C)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)CCC(=O)OCC(=O)c1ccccc1	0.22	0.0
Compound_675	O=CN(Cc1cc(O)c(cc1Br)OC)CCc1ccc(cc1)O	0.19	0.0
Compound_676	CCCCOC(=O)C	0.98	1.0
Compound_677	CCOC(OC(C#CC1(O)C(=C2OC(OC2CC1(C)C)C)C)(C=C)C)C	0.33	0.0
Compound_678	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@@H](C2)[C@@H]4CCC1=O)C	0.04	0.0
Compound_679	CCCCCCCCCCCCCCOC(=O)Cl	0.99	1.0
Compound_680	Nc1ccc(c(c1)O)NC(=O)C(C(C(F)(F)F)(F)F)(F)F	0.1	0.0
Compound_681	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)C	0.13	0.0
Compound_682	COCCOCCOCCO	0.98	1.0
Compound_683	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.95	1.0
Compound_684	CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC	0.06	0.0
Compound_685	CCCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CCC	0.11	0.0
Compound_686	CCCCCC=O	0.98	1.0
Compound_687	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)CC	0.0	0.0
Compound_688	O[C@@H]1CCCC=Cc2cc(O)cc(c2C(=O)O[C@H](CCC1)C)O	0.97	1.0
Compound_689	Cc1ccc2c(c1)C(C)(C)C(CC2(C)C)C	0.98	1.0
Compound_690	N=C(N1CCOCC1)N=C(N)N	0.02	0.0
Compound_691	OCCNc1ccc(c2c1C(=O)c1ccccc1C2=O)NC	0.01	0.0
Compound_692	CN(CC(N(C)C)CN1c2ccccc2Sc2c1cccc2)C	0.01	0.0
Compound_693	ClC1CCCCC1	0.99	1.0
Compound_694	FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)c1ccccc1)(F)F	0.96	1.0
Compound_695	CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC	0.03	0.0
Compound_696	C=CS(=O)(=O)CCOCCNc1nc(Nc2ccc(c(c2)NC(=O)N)N=Nc2cc3c(cc2S(=O)(=O)O)cc(cc3S(=O)(=O)O)S(=O)(=O)O)nc(n1)F	0.27	0.0
Compound_697	CCNC(Cc1ccccc1)C	0.26	0.0
Compound_698	CN(CCOC(c1ccccn1)c1ccc(cc1)Cl)C	0.0	0.0
Compound_699	OC1CC(COC2CC(O)C(C(O2)C)OC2CC(OC(=O)C)C(C(O2)C)O)OC(C1)OC1CCC2(C(C1)CCC1C2CC(O)C2(C1(O)CCC2C1=CC(=O)OC1)C)C	0.11	0.0
Compound_700	C=CC(=O)OCCCS(=O)(=O)O	0.63	1.0
Compound_701	CCCCO	0.99	1.0
Compound_702	COc1ccc2c3c1OC1[C@@]43CCN[C@H](C2)C4C=CC1O	0.03	0.0
Compound_703	CC(=O)Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OC(=O)C)(C)C	0.98	1.0
Compound_704	O=C(Nc1ccccc1)NC1CCCCC1C	0.36	0.0
Compound_705	OCCCNc1ccc(cc1N(=O)=O)N(CCO)CCO	0.06	0.0
Compound_706	COc1ccccc1N1CCN(CC1)CCCNc1cc(=O)n(c(=O)n1C)C	0.0	0.0
Compound_707	Nc1ccc(nn1)C=Cc1ccc(o1)N(=O)=O	0.35	0.0
Compound_708	CC(=O)C1CC1	0.89	1.0
Compound_709	COC(=O)C=C(C)C	0.61	1.0
Compound_710	Cc1nnc(s1)SCC1=C(N2C(SC1)[C@@H](C2=O)N)C(=O)O	0.01	0.0
Compound_711	CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)N(=O)=O)C	0.13	0.0
Compound_712	CCP(=S)(OCC)Oc1cc(Cl)c(cc1Cl)Cl	0.97	1.0
Compound_713	C=CC#N	0.98	1.0
Compound_714	Clc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_715	OC(=O)CCc1cc(c(c(c1)n1nc2c(n1)cccc2)O)C(C)(C)C	0.08	0.0
Compound_716	CCOc1ccc(cc1)Cc1cc(ccc1Cl)C1OC(CO)C(C(C1O)O)O	0.13	0.0
Compound_717	FC(C(C(C(F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.18	0.0
Compound_718	CCn1cc(C(=O)O)c(=O)c2c1nc(nc2)N1CCCC1	0.0	0.0
Compound_719	CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.96	1.0
Compound_720	OC1CCC2(C(=CCC3C2CCC2(C3CCC2C(CCC(C(C)C)C)C)C)C1)C	0.45	0.0
Compound_721	CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1	0.05	0.0
Compound_722	O=C(N1CCCCC1)C=CC=Cc1ccc2c(c1)OCO2	0.44	0.0
Compound_723	C#CC(N)(C)C	0.79	1.0
Compound_724	Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C	0.16	0.0
Compound_725	c1ccncn1	0.81	1.0
Compound_726	Nc1ccccc1S(=O)(=O)c1ccccc1	0.65	1.0
Compound_727	CCCCCCCCCCCCCC1=NNC2N1N=C(C2Cl)C(C)(C)C	0.14	0.0
Compound_728	O=C(OCC[N+](C)(C)C)NCCCCCCNC(=O)OCC[N+](C)(C)C	0.02	0.0
Compound_729	C=CCc1ccc(c(c1)OC)OC	0.46	0.0
Compound_730	CCCCCCC1CC2CC1C=C2	0.89	1.0
Compound_731	Cn1cc[nH]c1=S	0.01	0.0
Compound_732	OCc1cccc(c1)Nc1ccncc1S(=O)(=O)NC(=O)NC(C)C	0.05	0.0
Compound_733	CON=C(c1ccccc1COc1cc(C)ccc1C(=O)O)C(=O)NC	0.01	0.0
Compound_734	OC(c1ccc(cc1)N(=O)=O)CNC(C)C	0.07	0.0
Compound_735	O=N(=O)c1ccc(c(c1)N(=O)=O)C	0.99	1.0
Compound_736	CCCCCCCCCCCC(=O)NCCCN(C)C	0.34	0.0
Compound_737	ClC(N(=O)=O)Cl	0.64	1.0
Compound_738	COC(=O)c1ccc2c(c1)n(C)cc2C1CCCC1	0.34	0.0
Compound_739	CC(=O)C1C(=O)CN(C1=O)c1ccccc1	0.02	0.0
Compound_740	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)O)N	0.03	0.0
Compound_741	CCCCC(COC(=O)C(=C(c1ccc(cc1)OC)c1ccccc1)C#N)CC	0.89	1.0
Compound_742	Clc1ccc(s1)S(=O)(=O)Cl	0.99	1.0
Compound_743	COCCCO	0.95	1.0
Compound_744	O=c1n(C)sc2c1CCC2	0.28	0.0
Compound_745	CCC(=O)Nc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_746	OC(C(Cl)(Cl)Cl)O	0.32	0.0
Compound_747	ClP1(=O)OCCCN1CCCl	0.54	1.0
Compound_748	CC(=O)OC1CC2C(C1(C)CC2)(C)C	0.2	0.0
Compound_749	CCCCCCCC=CC	0.94	1.0
Compound_750	FC(c1ccc(cc1)C(Cl)(F)F)(Cl)F	0.93	1.0
Compound_751	O=C(CNC(=O)C(Cc1ccccc1)CSC(=O)C)OCc1ccccc1	0.02	0.0
Compound_752	CCCOCCOCCO	0.99	1.0
Compound_753	CCOc1nc2c(n1Cc1ccc(cc1)c1ccccc1c1nnn[nH]1)c(ccc2)C(=O)O	0.01	0.0
Compound_754	N#Cc1cc(sc1N)C	0.7	1.0
Compound_755	OCC(CBr)Br	0.87	1.0
Compound_756	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O	0.7	1.0
Compound_757	NC(=O)c1ccccc1	0.95	1.0
Compound_758	CCCN(C(=O)N)CCOc1c(Cl)cc(cc1Cl)Cl	0.35	0.0
Compound_759	CCCC(c1cccc(c1)OC(=O)NC)C	0.82	1.0
Compound_760	OC(=O)CCCCCN1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_761	CC(=O)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(CC(C)(C)C)(C)C)C(CC(C)(C)C)(C)C	0.88	1.0
Compound_762	C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.5	0.0
Compound_763	ClCC(=O)[C@@]1(O)[C@@H](C)C[C@@H]2[C@]1(C)CC(=O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F	0.3	0.0
Compound_764	O=C1CC(=O)NC(=O)N1	0.05	0.0
Compound_765	CC(CC(=O)C)C	0.9	1.0
Compound_766	CCCCCNC(=N)NN=Cc1c[nH]c2c1cc(OC)cc2	0.03	0.0
Compound_767	N#Cc1c(C)c(N=Nc2ccc(cc2)C(=O)OCCOc2ccccc2)c(n(c1=O)C)O	0.03	0.0
Compound_768	CC1CCC2C(C1)C(=O)OC2=O	0.75	1.0
Compound_769	O=N(=O)c1cc(N(=O)=O)c(c(c1)C(C)(C)C)O	0.92	1.0
Compound_770	CC(COC(=O)OC1CC(C)CCC1C(C)C)O	0.64	1.0
Compound_771	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.03	0.0
Compound_772	CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC	0.96	1.0
Compound_773	O=C(C1=Cc2c(S1(=O)=O)cccc2)NC1CCCCC1	0.07	0.0
Compound_774	COC(=O)C(=C)C	0.96	1.0
Compound_775	CCOC(=O)c1ccc(c(c1)N(=O)=O)O	0.97	1.0
Compound_776	Clc1ccccc1c1ccccc1Cl	0.94	1.0
Compound_777	CC([C@@H](C(=O)OCCOCn1cnc2c1[nH]c(=N)nc2O)N)C	0.01	0.0
Compound_778	CC(C(Cl)(Cl)Cl)(O)C	0.28	0.0
Compound_779	CCCCCC1Nc2cc(c(cc2S(=O)(=O)N1)S(=O)(=O)N)C(F)(F)F	0.02	0.0
Compound_780	CC(CN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccc(cc3)S(=O)(=O)O)nc(n2)N(CC(O)C)CC(O)C)nc(n1)Nc1ccc(cc1)S(=O)(=O)O)CC(O)C)O	0.31	0.0
Compound_781	OP(=O)(CN(CP(=O)(O)O)CCN(CP(=O)(O)O)CP(=O)(O)O)O	0.21	0.0
Compound_782	O[C@H]1CN=C(N[C@@H]1C(=O)O)C	0.0	0.0
Compound_783	O=C1c2ccccc2CCc2c1cccc2	0.96	1.0
Compound_784	CCCCc1cc2ccccc2c(n1)OCCN(C)C	0.0	0.0
Compound_785	OC(=O)C(c1ccc(cc1)C(c1cc(C)c(c(c1)C)N)(C)C)(C)C	0.12	0.0
Compound_786	NC(c1ccccc1)C(=O)OCCC(C)C	0.18	0.0
Compound_787	OC(=O)CCC=CC1CC=CC2(O1)CCC1(O2)OC2CC(OC2CC1C)C(C1(O)OC(C(CC1C)C)C(=C)CC12CC(C)CC(O1)C1C(O2)CC2(O1)NCC(CC2C)C)O	0.02	0.0
Compound_788	Clc1cc(N)c(c(c1)C(=O)O)Cl	0.18	0.0
Compound_789	CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O)N(C)C)O)[C@@H](CCN2C[C@H](C)C[C@@H](C2)C)C[C@H](C(=O)C=CC(=C[C@@H]1CO[C@@H]1O[C@H](C)[C@H]([C@H]([C@H]1OC)OC)O)C)C	0.02	0.0
Compound_790	CCCCC(CNC(=O)CCCCCC(C)C)CC	0.75	1.0
Compound_791	FC(C1(F)C(F)(F)C(F)(F)C(C(C1(F)S(=O)(=O)O)(F)F)(F)F)(F)F	0.9	1.0
Compound_792	CCCc1nc(c2n1[nH]c(nc2=O)c1ccccc1OCC)C	0.04	0.0
Compound_793	COc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	0.8	1.0
Compound_794	O=c1[nH]c2c([nH]1)[nH]c(=O)[nH]c2=O	0.02	0.0
Compound_795	NC(=O)C(F)(F)F	0.49	0.0
Compound_796	CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C(=O)O)C(=O)O	0.04	0.0
Compound_797	CCCC1CC(N(C1=O)C)C(=O)NC(C1OC(S(=O)C)C(C(C1O)O)O)C(Cl)C	0.09	0.0
Compound_798	Clc1ccc(cc1)S(=O)C	0.97	1.0
Compound_799	CCCSP(=S)(Oc1ccc(cc1Cl)Cl)OCC	0.98	1.0
Compound_800	CSC(C(=NOC(=O)NC)C)C	0.07	0.0
Compound_801	SCC(C(=O)O)NC(=O)C	0.02	0.0
Compound_802	CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CS(=O)(=O)O	0.21	0.0
Compound_803	ClCCCCc1nnnn1C1CCCCC1	0.2	0.0
Compound_804	SCC1SCC(SC1)CS	0.35	0.0
Compound_805	CC(OC(=O)CCCCC(=O)OC(C)C)C	0.75	1.0
Compound_806	Clc1ccc(cc1)C(=C1C(=O)NC(=C1C(=O)O)c1ccc(cc1)Cl)N	0.03	0.0
Compound_807	C1CC(CC(C1)C1CCCCC1)C1CCCCC1	0.94	1.0
Compound_808	COC(C(C=C(C=CC1NC(=O)C(CCCN=C(N)N)NC(=O)C(C)C(NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC(=O)C1C)C(=O)O)C)C)C(=O)O)C)C)Cc1ccccc1	0.01	0.0
Compound_809	CCCCCCCCC=CCCCCCCCC(=O)OCC(C1OCC(C1O)O)O	0.66	1.0
Compound_810	Oc1ccccc1c1ccccc1O	1.0	1.0
Compound_811	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C	0.02	0.0
Compound_812	NCCS(=O)(=O)O	0.03	0.0
Compound_813	O=C1[C@@H](NC(=O)C(=NOC(C(=O)O)(C)C)c2csc(n2)N)[C@@H]2N1C(=C(CS2)C[n+]1ccccc1)C(=O)[O-]	0.0	0.0
Compound_814	Oc1c(Br)c(Br)c(c(c1Br)Br)O	0.99	1.0
Compound_815	Oc1c(OP(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(cc(c1O)C(C)(C)C)C(C)(C)C	0.93	1.0
Compound_816	OC(CC(=O)N)CC=[N+](C)C	0.01	0.0
Compound_817	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=CC(=O)OC(C(F)(F)F)C(F)(F)F	0.97	1.0
Compound_818	O=C1C=CC2(C(=C1)CCC1C2=CCC2(C1CCC2=O)C)C	0.58	1.0
Compound_819	FC(C=CC(F)(F)F)(F)F	0.75	1.0
Compound_820	O=C(N(C)C)Nc1ccc(c(c1)NC(=O)N(C)C)C	0.51	1.0
Compound_821	ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC	0.07	0.0
Compound_822	OCC(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.44	0.0
Compound_823	CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl	0.02	0.0
Compound_824	CC(NSc1nc2c(s1)cccc2)(C)C	0.88	1.0
Compound_825	CO[C@H]1C[C@@H](O[C@H](C1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C)OC1[C@@H](C)C=CC=C2CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](CC=C1C)O[C@]1(C2)C=C[C@@H]([C@H](O1)C1CCCCC1)C	0.28	0.0
Compound_826	N#CC(C(=O)N)(Br)Br	0.95	1.0
Compound_827	Fc1ccc(cc1Cl)C(F)(F)F	0.94	1.0
Compound_828	CCCCOC(=O)CSCSCC(=O)OCCCC	0.98	1.0
Compound_829	O=c1[nH]c(=S)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_830	Oc1ccc(cc1)C(c1ccccc1)(C)C	1.0	1.0
Compound_831	CCNC(Cc1cccc(c1)C(F)(F)F)C	0.02	0.0
Compound_832	O=C1OC(=O)c2c1c(Cl)ccc2	0.97	1.0
Compound_833	CCCCS(=O)(=O)Nc1ccc(cc1)C1=C(C#N)C(=O)OC1=Cc1ccco1	0.12	0.0
Compound_834	CCOP(=S)(OP(=S)(OCC)OCC)OCC	0.89	1.0
Compound_835	CN(CCOc1cc(C)c(cc1C(C)C)OC(=O)C)C	0.0	0.0
Compound_836	O=N(=O)c1cc(ccc1O)C(c1ccc(c(c1)N(=O)=O)O)(C)C	0.98	1.0
Compound_837	CCCCCCCCCCCCCCCCOC(=O)CCCCCCC	0.95	1.0
Compound_838	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1	0.01	0.0
Compound_839	CC(=O)c1ccc(cc1)N	0.99	1.0
Compound_840	OCCOC(C)C	0.9	1.0
Compound_841	CNC(=O)Oc1ccccc1C1OCCO1	0.11	0.0
Compound_842	CCOC(=O)NS(=O)(=O)c1ccc(cc1)C	0.28	0.0
Compound_843	OC(=O)C(Cc1ccc(cc1)Oc1ccc(cc1)O)N	0.15	0.0
Compound_844	NC(=O)c1ccccc1C(F)(F)F	0.36	0.0
Compound_845	Brc1ccc(c(c1)F)I	0.99	1.0
Compound_846	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F	0.19	0.0
Compound_847	OC(=O)C1(CC1)c1ccc2c(c1)OC(O2)(F)F	0.5	0.0
Compound_848	CC(CC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)C	0.02	0.0
Compound_849	O=N(=O)c1ccnc(c1C)CSc1nc2c([nH]1)cccc2	0.91	1.0
Compound_850	COc1cc(ccc1OC)CC(C(=O)O)(NC(=O)N)C	0.02	0.0
Compound_851	CC(=CCCC=C(CCC=C(CCC=C(C)C)C)C)CCC=C(CCC=C(C)C)C	0.11	0.0
Compound_852	OC(=O)CN=C(N)N	0.02	0.0
Compound_853	CCCCCCCCCCCC(=O)OCC(C=NCCCCCCN=CC(COC(=O)CCCCCCCCCCC)(C)C)(C)C	0.37	0.0
Compound_854	OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_855	Ic1ccc(cc1)c1ccc(cc1)I	1.0	1.0
Compound_856	CCCC[C@@H](CO)O	0.9	1.0
Compound_857	CCOC=C(C(=O)OCC)C(=O)OCC	0.29	0.0
Compound_858	ClCCN(C(COc1ccccc1)C)Cc1ccccc1	0.0	0.0
Compound_859	OCC(c1ccccc1)C(=O)OC1CC2C3C(C(C1)[N+]2(C)CC)O3	0.0	0.0
Compound_860	CC(=O)OC1CCCCC1C	0.73	1.0
Compound_861	CCCCCCCCCCCCNCCC#N	0.88	1.0
Compound_862	CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2	0.0	0.0
Compound_863	CN(C(=S)SSC(=S)N(C)C)C	0.93	1.0
Compound_864	CCOP(=O)(OCC)OCC	0.96	1.0
Compound_865	COC(=O)C(CSC(=O)C)C	0.74	1.0
Compound_866	C=CC(=O)OCCOc1ccccc1	0.99	1.0
Compound_867	CCOC(=O)CCCN(CCC(=O)OCC)C	0.28	0.0
Compound_868	c1ccc(cc1)OP(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_869	CCC(OOC(OO)(CC)C)(OO)C	0.62	1.0
Compound_870	C1CCN(CC1)CCC(c1ccccc1)c1ccccc1	0.04	0.0
Compound_871	C=CC(=O)OCCCCCCCCCCOC(=O)C=C	0.97	1.0
Compound_872	CC(=O)CC(=O)OCCNCCc1ccccc1	0.34	0.0
Compound_873	CCOC(=O)C1C2CCC(N2)CC1OC(=O)c1ccccc1	0.04	0.0
Compound_874	CCCOc1ccc(cc1NC(=O)C)N(=O)=O	0.49	0.0
Compound_875	COC(C(=O)c1ccccc1)(c1ccccc1)OC	0.93	1.0
Compound_876	Cc1ccc(cc1)C=C1C(=O)C2(C(C1CC2)(C)C)C	0.97	1.0
Compound_877	OC(=O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl	0.41	0.0
Compound_878	Clc1ccc(cc1)SC(P(=O)(O)O)P(=O)(O)O	0.03	0.0
Compound_879	CCCCN(c1nc(c(s1)C=C1C(=O)N(N(C(=O)c2ccccc2)C(=O)C)C(=O)C(=C1C)C#N)c1ccccc1)CCCC	0.06	0.0
Compound_880	COC(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)CNS(=O)(=O)C	0.12	0.0
Compound_881	N#Cc1ccccc1C#N	0.97	1.0
Compound_882	OCC(C(CO)Br)Br	0.89	1.0
Compound_883	CCOC(=O)CCN(C(=O)c1ccc(c(c1)N(=O)=O)NC)c1ccccn1	0.08	0.0
Compound_884	CC(=O)Nc1ccc(cc1)C(=O)O	0.19	0.0
Compound_885	COP(=O)(Oc1ccc(cc1)N(=O)=O)OC	1.0	1.0
Compound_886	CC(c1cc(c(cc1C)O)C(C)(C)C)CC(c1cc(c(cc1C)O)C(C)(C)C)c1cc(c(cc1C)O)C(C)(C)C	0.99	1.0
Compound_887	C=CCCCCC=C	0.97	1.0
Compound_888	BrCC(=O)Nc1ccc(cc1C(=O)c1ccccc1Cl)Cl	0.85	1.0
Compound_889	Oc1cc2ccccc2c(c1)O	0.99	1.0
Compound_890	CCCC1C(=O)n2n(C1=O)c1cc(C)ccc1nc2N(C)C	0.03	0.0
Compound_891	BrCC(COP(=O)(OCC(CBr)Br)OCC(CBr)Br)Br	0.97	1.0
Compound_892	COP(=O)(OC)C	0.94	1.0
Compound_893	CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)O	0.51	1.0
Compound_894	C[C@@]12CC[C@H](C2(C)C)C[C@]1(C)O	0.09	0.0
Compound_895	CC1CC=C(C(=O)C1C)C	0.68	1.0
Compound_896	CCCCOC(=O)CCC(=O)C	0.91	1.0
Compound_897	Clc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1ccccc1	0.93	1.0
Compound_898	CC1CO1	0.98	1.0
Compound_899	Oc1cc(C)c(c(c1C)C)O	0.99	1.0
Compound_900	CON(C(=O)c1cc(oc1C)C)C1CCCCC1	0.49	0.0
Compound_901	CCN(CCN1c2ccccc2Sc2c1cccc2)CC	0.01	0.0
Compound_902	Fc1ccc(cc1)N1CCNCC1	0.03	0.0
Compound_903	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	0.93	1.0
Compound_904	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_905	CN1CCN2C(C1)c1ccccc1Cc1c2nccc1	0.0	0.0
Compound_906	OCc1ccc(cc1)OC	0.98	1.0
Compound_907	CCCCC(CP(=O)(OCC(CCCC)CC)OCC(CCCC)CC)CC	0.98	1.0
Compound_908	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC	0.14	0.0
Compound_909	CCSCCSP(=O)(OCC)OCC	0.7	1.0
Compound_910	OC(=O)C1N2C(=O)C(C2SC1(C)C)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl	0.0	0.0
Compound_911	Clc1ccc(c(c1)O)N	0.88	1.0
Compound_912	Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl	0.51	1.0
Compound_913	Clc1cc2c(=O)[nH]c(=O)c3c2c2c1c1c(Cl)cc4c5c1c(c2c(c3)Cl)c(Cl)cc5c(=O)[nH]c4=O	0.47	0.0
Compound_914	Oc1ccc(cc1)Cc1ccc(cc1)O	0.99	1.0
Compound_915	COCC(OCC(OCC(O)C)C)C	0.85	1.0
Compound_916	O=C1CCCCCN1SSN1CCCCCC1=O	0.09	0.0
Compound_917	CCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_918	CCCC(C(=O)c1ccccc1)NC	0.06	0.0
Compound_919	O=C1OC(=O)c2c1c(Cl)c(c(c2Cl)Cl)Cl	0.98	1.0
Compound_920	NC(=NC(=Nc1ccccc1C)N)N	0.03	0.0
Compound_921	O=C(C1CCC(CC1)(F)F)N[C@H](c1ccccc1)CCN1[C@@H]2CC[C@H]1CC(C2)n1c(C)nnc1C(C)C	0.0	0.0
Compound_922	CCC[N+]12C3CC45C(C2CC(C3C4O)C(C1O)CC)N(C)c1c5cccc1	0.03	0.0
Compound_923	OC(C[N+](C)(C)C)CC(=O)[O-]	0.01	0.0
Compound_924	CCOCN(c1c(C)cccc1CC)C(=O)C(=O)O	0.97	1.0
Compound_925	C=CC[N@+]12CC[C@@]34[C@@H]2C[C@@H](/C(=C\CO)/C1)C1=CN2c5ccccc5[C@]56[C@@H]2C(=CN([C@H]31)c1c4cccc1)[C@H]1C[C@@H]6[N@+](C/C/1=C/CO)(CC5)CC=C	0.02	0.0
Compound_926	FC(C(F)(F)F)(C(F)(F)F)C(F)(F)O	0.79	1.0
Compound_927	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1nc(ccc1C(=O)O)C(F)(F)F	0.18	0.0
Compound_928	COC(=O)C(C#N)(C)C	0.96	1.0
Compound_929	OCCN1CCOC21CCCCC2	0.06	0.0
Compound_930	O=C=NC(c1cccc(c1)C(=C)C)(C)C	0.77	1.0
Compound_931	O=C=Nc1ccc(c(c1)C(F)(F)F)Cl	0.36	0.0
Compound_932	CSc1ccc(cc1)C(=O)C(C)C	0.93	1.0
Compound_933	COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F	0.16	0.0
Compound_934	O=N(=O)C(=Cc1ccco1)Br	0.85	1.0
Compound_935	COC(=O)NC(=NC(=O)OC)SC	0.18	0.0
Compound_936	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(O[C@]3(O[C@@]1(C)[C@H](O)[C@H]3C)[C@H](C)C2)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C	0.01	0.0
Compound_937	CCCCCCCC(=O)N(C)C	0.95	1.0
Compound_938	O=C1Nc2c(C1Cl)c(CCOC(=O)c1ccccc1)ccc2	0.5	0.0
Compound_939	OC(=O)COCn1cnc2c1[nH]c(N)nc2=O	0.0	0.0
Compound_940	CN(CCOC(c1ccccc1C)c1ccccc1)C	0.0	0.0
Compound_941	O=C(NC(c1ccccc1)(C)C)Nc1ccc(cc1)C	0.88	1.0
Compound_942	CCN(c1ccc2c(c1)oc(=O)cc2C)CC	0.73	1.0
Compound_943	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1	0.01	0.0
Compound_944	CN(CCCNS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C	0.07	0.0
Compound_945	c1ccc2c(c1)c1ccccc1cc2	1.0	1.0
Compound_946	OCC(Cn1ccc(nc1=O)N)OCP(=O)(O)O	0.02	0.0
Compound_947	Brc1ccc2c(c1)Oc1c(O2)cc(c(c1)Cl)Cl	1.0	1.0
Compound_948	Clc1cc(C(=O)O)c(cc1Cl)Cl	0.96	1.0
Compound_949	CCCCCCCCNCCNCCNCCCCCCCC	0.63	1.0
Compound_950	O=C1OC(=O)c2c1cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)OC2=O)(C)C	0.96	1.0
Compound_951	CCOCCOCCOCCOC(=O)C(=C)C	0.89	1.0
Compound_952	CCOC(=O)[C@@H](N[C@H]1CCCN2N(C1=O)[C@@H](CCC2)C(=O)O)CCc1ccccc1	0.01	0.0
Compound_953	CCCCCCC(=O)OCC(COC(=O)CCCCCC)(COC(=O)CCCCCC)CC	0.46	0.0
Compound_954	Brc1cc2c(cc1Br)oc1c2cc(Br)c(c1)Br	1.0	1.0
Compound_955	Clc1ccc(c(c1)Cl)N	0.98	1.0
Compound_956	C=CC(F)(F)F	0.98	1.0
Compound_957	Fc1ccc(c(c1)F)N	0.94	1.0
Compound_958	CCC(c1ccccc1)(C(=O)N)C(=O)N	0.43	0.0
Compound_959	CC(CP1(=O)C(O)C(O)P(=O)(C(C1O)O)CC(C)C)C	0.65	1.0
Compound_960	ClC(C1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N)Cl	0.0	0.0
Compound_961	ClC1=C(Cl)C(C(=C1Cl)Cl)(Cl)Cl	0.89	1.0
Compound_962	CC(C1=CC(=Cc2ccccc2)C=C(C1=O)C(C)(C)C)(C)C	0.98	1.0
Compound_963	O=C1C(=O)C=C(c2c1cccc2)S(=O)(=O)O	0.16	0.0
Compound_964	CC(COC(=O)C1CCCCC1C(=O)OCC(C)C)C	0.94	1.0
Compound_965	CC1C(=O)CCC1=O	0.65	1.0
Compound_966	CCCCC(COC(=O)C(O)C)CC	0.78	1.0
Compound_967	OCCNC(CC)C	0.93	1.0
Compound_968	OCNC(=O)NCO	0.7	1.0
Compound_969	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1nc(ccc1C(=O)OC)C(F)(F)F	0.27	0.0
Compound_970	Clc1ccccc1Oc1ncnc(c1F)Cl	0.98	1.0
Compound_971	OC(=O)CC(C(CC(Cl)(Cl)Cl)Cl)(C)C	0.68	1.0
Compound_972	O=C(C(O)(C)C)c1ccccc1	0.97	1.0
Compound_973	CN1CCC(CC1)C1(O)c2ccccc2C=Cc2c1cccc2	0.01	0.0
Compound_974	OCC(=O)[C@@]12OC(O[C@@H]1CC1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)C=CC21C)F)(C)C	0.11	0.0
Compound_975	Nc1ccc(c(c1)NC1=NN(C(=O)C1)c1c(Cl)cc(cc1Cl)Cl)Cl	0.06	0.0
Compound_976	O=C(N1CCOC21CCCCC2)C(Cl)Cl	0.09	0.0
Compound_977	Brc1cc(Br)c(cc1Oc1c(Br)cc(c(c1Br)Br)Br)Br	1.0	1.0
Compound_978	OCNC(=O)CCP(=O)(OC)OC	0.32	0.0
Compound_979	OC(=N)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C	0.05	0.0
Compound_980	Fc1cc(F)cc(c1)Br	1.0	1.0
Compound_981	OCC(COC1CC(C)CCC1C(C)C)O	0.45	0.0
Compound_982	COc1cc(c(cc1N)C)S(=O)(=O)NC	0.18	0.0
Compound_983	OOC(c1ccccc1)(C)C	0.86	1.0
Compound_984	CCCCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_985	O=C1Nc2c(O)cc(cc2C(O1)(C#CC1CC1)C(F)(F)F)Cl	0.38	0.0
Compound_986	OCCc1ccc(cc1)C(C)(C)C	0.31	0.0
Compound_987	CCC(c1cc(ccc1O)C(C)(C)C)C	0.96	1.0
Compound_988	Cn1c(OC)n[nH]c1=O	0.07	0.0
Compound_989	SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	0.62	1.0
Compound_990	OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)CC	0.41	0.0
Compound_991	CC(OC(=O)Nc1ccc2c(c1)[nH]c(n2)c1cscn1)C	0.11	0.0
Compound_992	CC(=O)OCC(CCn1cnc2c1nc(N)nc2)COC(=O)C	0.01	0.0
Compound_993	CCOC(=O)C1C(C)CCCC1(C)C	0.84	1.0
Compound_994	O=C1CCC(CC1C(C)(C)C)C(C)(C)C	0.8	1.0
Compound_995	CCCCCCOCC(CO)O	0.91	1.0
Compound_996	OC1CCC2(C(=CCC3C2C(=O)C2=C(C)C4(CCC32)OC2C(C4C)NCC(C2)C)C1)C	0.04	0.0
Compound_997	OC(=O)CCCc1c[nH]c2c1cccc2	0.05	0.0
Compound_998	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl	0.96	1.0
Compound_999	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl	0.06	0.0
Compound_1000	CCCCC[C@@H](C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.08	0.0