Index	SMILES	Probability	Label
Compound_1	CC(COC(=O)C=C(N)C)C	0.78	1.0
Compound_2	CN(CCC=C1c2ccccc2OCc2c1oc1c2cccc1)C	0.09	0.0
Compound_3	CC(=O)OC1C2(C)CCC(C1(C)C)C2	0.55	1.0
Compound_4	CC1CCC(C(C1O)C)C	0.27	0.0
Compound_5	Oc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N	0.1	0.0
Compound_6	NS(=O)(=O)O	0.29	0.0
Compound_7	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)O)(C(F)(F)F)F)(F)F	0.88	1.0
Compound_8	Cc1nc(N)nc(n1)N	0.83	1.0
Compound_9	CC1NCCN(C1)c1cc2n(cc(c(=O)c2cc1F)C(=O)O)c1ccc(cc1F)F	0.0	0.0
Compound_10	c1ccc2c(c1)OCC1(COc3c(N=C=N2)cccc3)COc2ccccc2N=C=Nc2c(OC1)cccc2	0.16	0.0
Compound_11	OC(=O)CS	0.88	1.0
Compound_12	FC1(F)C2(F)C(C3(C1(F)C(F)(F)C(C(C3(F)F)(F)F)(F)F)F)(F)C(F)(F)C(C(C2(F)F)(F)F)(F)F	0.82	1.0
Compound_13	CC(C(C)(C)C)NCCCCCCNC(C(C)(C)C)C	0.25	0.0
Compound_14	CCCCCCP(=O)(CCCCCC)CCCCCC	0.97	1.0
Compound_15	Brc1cc2Oc3c(Oc2cc1Br)cc(c(c3Br)Br)Br	1.0	1.0
Compound_16	CC(CCCC(C1CCC2C1(C)CCC1C2CCC2C1(C)CCC(=O)C2)C)C	0.86	1.0
Compound_17	CC(C1CCC(=O)CC1)(C)C	0.33	0.0
Compound_18	OC[C@H]1O[C@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](CN)[C@H]([C@@H]([C@H]1N)O)O)O)O[C@@H]1[C@@H](O)[C@H](N)C[C@@H]([C@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.0	0.0
Compound_19	CCCCCCCCCCCCCCCCCC(=O)NCCO	0.74	1.0
Compound_20	ClC1=C(Cl)C2(C(C1(Cl)C1C2CCCC2C(C1)C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl	0.95	1.0
Compound_21	CCOCC1CCC(CC1)COCC	0.99	1.0
Compound_22	O=C(c1cccnc1)OC1C(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(C(C1OC(=O)c1cccnc1)OC(=O)c1cccnc1)OC(=O)c1cccnc1	0.04	0.0
Compound_23	O=C1C=CC(=O)C=C1	0.83	1.0
Compound_24	OCC1COC2(O1)CC(C)CCC2C(C)C	0.18	0.0
Compound_25	CN1CCCC(CC1)n1nc(Cc2ccc(cc2)Cl)c2c(c1=O)cccc2	0.0	0.0
Compound_26	CC(c1ccc(cc1)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(CC(C)(C)C)C	0.99	1.0
Compound_27	O=C1C(N)C2N1C(=C(CS2)Cl)C(=O)O	0.01	0.0
Compound_28	CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.7	1.0
Compound_29	OC(=O)CCc1ccc2c(c1)ccc(c2)O	0.68	1.0
Compound_30	O=C(N[C@H](C(=O)O)C[C@@H]1CC1=C)CC[C@@H](C(=O)O)N	0.01	0.0
Compound_31	CC[C@@]1(O)C(=O)OCc2c1cc1c3nc4ccc(c(c4cc3Cn1c2=O)CN(C)C)O	0.06	0.0
Compound_32	Cc1cc(N)nc(n1)C	0.69	1.0
Compound_33	O[C@@H]([C@@H](NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	0.03	0.0
Compound_34	CC(=O)C	0.99	1.0
Compound_35	Oc1ccc(cc1N)S(=O)(=O)Nc1ccccc1	0.26	0.0
Compound_36	CNCc1csc(n1)C(C)C	0.14	0.0
Compound_37	O=C(c1ccccc1)OCCOCCOC(=O)c1ccccc1	0.96	1.0
Compound_38	CCN(CC(C[N+]12[C@H](O)[C@@H](CC)[C@@H]3C4[C@@H]1C[C@@]1([C@H]([C@@H]2C3)N(C)c2c1cccc2)C4O)O)CC	0.0	0.0
Compound_39	CCN(CCOCCC1=CCC2CC1C2(C)C)CC	0.32	0.0
Compound_40	CP(=O)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_41	N#CCCN(C)C	0.3	0.0
Compound_42	COC(=O)c1ccc(c(c1)N)C(=O)OC	0.45	0.0
Compound_43	CCCCC(COP(=S)(OCC(C)C)S)CC	0.83	1.0
Compound_44	COC(=O)c1ccc(cc1)C	0.96	1.0
Compound_45	FC(c1nnc(s1)S(=O)(=O)C)(F)F	0.94	1.0
Compound_46	COC1CN(CCCOc2ccc(cc2)F)CCC1NC(=O)c1cc(Cl)c(cc1OC)N	0.03	0.0
Compound_47	CCCCN1C[C@H](O)[C@H]([C@@H]([C@H]1CO)O)O	0.01	0.0
Compound_48	OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F	0.52	1.0
Compound_49	CC(=C)C(=O)OCCc1ccc(c(c1)n1nc2c(n1)cccc2)O	0.24	0.0
Compound_50	OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.89	1.0
Compound_51	Clc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1Cl)C(=O)C	0.88	1.0
Compound_52	CCCCCCCCCCNC(=O)c1ccc(cc1)N(=O)=O	0.35	0.0
Compound_53	ClC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)Cl	0.97	1.0
Compound_54	BrC1CC=CC=CCC(C(CCC1Br)Br)Br	0.99	1.0
Compound_55	Cc1ccc2c(c1)C(C)(C)C(=O)C2(C)C	0.99	1.0
Compound_56	Clc1ccc(cc1)OCCOC(=C(n1cncc1)C)c1ccc(cc1Cl)Cl	0.17	0.0
Compound_57	NCc1ccccc1N	0.82	1.0
Compound_58	FC(C(F)(F)F)OC(C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F	0.8	1.0
Compound_59	CSc1ccc(cc1)C(=O)C(N1CCOCC1)(C)C	0.9	1.0
Compound_60	NS(=O)(=O)c1cccs1	0.64	1.0
Compound_61	ClCCCCOC(=O)CCCl	0.97	1.0
Compound_62	CCc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.02	0.0
Compound_63	CC(OC(=O)C(=C)C#N)CCCCCC	0.95	1.0
Compound_64	C1CCN(CC1)CCc1onc(n1)CC(c1ccccc1)c1ccccc1	0.04	0.0
Compound_65	CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCN(C)C	0.36	0.0
Compound_66	CC(CC(N(c1cccc2c1cccc2)c1ccccc1)(C)C)(C)C	0.96	1.0
Compound_67	CC(c1cc(C)cc(c1OP1OCC2(CO1)COP(OC2)Oc1c(cc(cc1C(C)(C)C)C)C(C)(C)C)C(C)(C)C)(C)C	0.91	1.0
Compound_68	Cc1ccccc1OP(=S)(Oc1ccccc1C)S	0.87	1.0
Compound_69	CCCC[N+](CCCCCC[N+](C)(C)C)(C)C	0.52	1.0
Compound_70	OC(c1c(Br)c(Br)c(c(c1Br)Br)Br)Cc1c(Br)c(Br)c(c(c1Br)Br)Br	0.78	1.0
Compound_71	CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C	0.05	0.0
Compound_72	Oc1ccc(c(c1)C(F)(F)F)N(=O)=O	0.99	1.0
Compound_73	O=C1CCC(=O)O1	0.85	1.0
Compound_74	Clc1cc(ccc1Cl)NC(=O)c1c(O)n(C)c(=O)n(c1=O)C	0.02	0.0
Compound_75	Clc1cc(cc(c1O)Cl)c1ccccc1	1.0	1.0
Compound_76	COc1ccccc1NC(=O)c1ccc(cc1O)O	0.59	1.0
Compound_77	O=C=NC(c1cccc(c1)C(N=C=O)(C)C)(C)C	0.88	1.0
Compound_78	COC(=O)[C@@H]1c2cc3c(c(c2[C@H](C[C@]1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O	0.31	0.0
Compound_79	O=C(NS(=O)(=O)c1ccc(cc1)C)Nc1ccccc1	0.16	0.0
Compound_80	COCOC	0.99	1.0
Compound_81	CCCCCCCCCCCCCCCCCC(=O)N	0.79	1.0
Compound_82	CCOC(=O)C(C(=O)C)C#N	0.82	1.0
Compound_83	C=C1CCC2CC1C2(C)C	0.91	1.0
Compound_84	CC(c1ccccc1)C=CC(c1ccccc1)C	0.98	1.0
Compound_85	CSc1c(C)cc(cc1C)O	0.92	1.0
Compound_86	OCCC(C(F)(F)F)(F)F	0.97	1.0
Compound_87	COP(=S)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.99	1.0
Compound_88	CCCCC(COC(=O)C=CC(=O)OCC(CCCC)CC)CC	0.73	1.0
Compound_89	CCCCC(C(=O)OCC(COC(=O)C(CCCC)CC)(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)CC	0.56	1.0
Compound_90	CCN(CCCNc1nc(nc(n1)NCCCN(CC)CC)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)Nc1nc(NCCCN(CC)CC)nc(n1)NCCCN(CC)CC)CC	0.02	0.0
Compound_91	COC(=O)C(c1ncc(cc1Cl)C(F)(F)F)(C(=O)OC)CNC(=O)c1ccccc1C(F)(F)F	0.07	0.0
Compound_92	OC[C@@]12[C@H](O)C[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.04	0.0
Compound_93	OC(=O)C(CBr)Br	0.84	1.0
Compound_94	COc1nccc(c1S(=O)(=O)Cl)C(F)(F)F	0.9	1.0
Compound_95	CCOC(=O)C(=NNc1ccc(cc1)N(=O)=O)C(=O)c1sc2n(n1)c1ccccc1c(=O)n2	0.23	0.0
Compound_96	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1C[C@H](C)N[C@@H](C1)C)C	0.1	0.0
Compound_97	O=C1CCCCCCCCCCC(=O)CC(C1)C	0.96	1.0
Compound_98	Clc1cc(ccc1Oc1ccc(c(c1)O)O)C(F)(F)F	0.97	1.0
Compound_99	CC1(C)CCCC2(C1CCC1(C2CCO1)C)C	0.63	1.0
Compound_100	ClC(=O)C1(C)CCCCC1	0.95	1.0
Compound_101	COC(=O)c1nc(Cl)cc(c1Cl)NC(=O)C	0.7	1.0
Compound_102	COc1ccc(cc1)N1CCNCC1	0.02	0.0
Compound_103	O=C(c1ncccc1C)NC(C)(C)C	0.33	0.0
Compound_104	CCCCCCCCC1CO1	0.97	1.0
Compound_105	CCCCC(c1ccc(cc1)O)(c1ccc(cc1)O)CCCC	0.97	1.0
Compound_106	CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCC(=O)O	0.04	0.0
Compound_107	C1CCCCCC2=C(CCCC1)OCCC2	0.93	1.0
Compound_108	OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)O)O)C(C(C1O)O)O	0.66	1.0
Compound_109	CCC(Nc1ccc(cc1)NC(CC)C)C	0.61	1.0
Compound_110	CCCCCCCCCCCCN(CCCN)CCCN	0.66	1.0
Compound_111	N=c1[nH]c2c(s1)cc(c(c2)Cl)Cl	0.3	0.0
Compound_112	Clc1cc(Cl)c(c(c1)Cl)Cl	0.25	0.0
Compound_113	OCN1C(=O)CN(C1=O)N=Cc1ccc(o1)N(=O)=O	0.02	0.0
Compound_114	O=C(Nc1ccc(cc1)CON=C(c1ccc(cc1)Cl)C1CC1)NC(=O)c1c(F)cccc1F	0.1	0.0
Compound_115	COC(=O)c1csc(c1C)C	0.6	1.0
Compound_116	ClCC(=O)OC(=O)CCl	0.9	1.0
Compound_117	c1ccc(cc1)c1noc(n1)c1cccs1	0.2	0.0
Compound_118	CCC(OC(=O)CC(C(S(=O)(=O)O)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)C(=O)OC(COCC(C(F)(F)F)(F)F)CC)COCC(C(F)(F)F)(F)F	0.78	1.0
Compound_119	CC(CCCCCCCCCCOC(=O)c1cc(ccc1C(=O)OCCCCCCCCCCC(C)C)C(=O)OCCCCCCCCCCC(C)C)C	0.93	1.0
Compound_120	COCCOC(=O)Nc1ccc(c(c1)NC(=O)OCCOC)C	0.09	0.0
Compound_121	CCCOC(=O)C	0.98	1.0
Compound_122	CCOC(C(=O)N(CCN(CCc1ccccc1)C)C)(c1ccccc1)c1ccccc1	0.06	0.0
Compound_123	O=CN1CCCCC1	0.38	0.0
Compound_124	COc1ccc(cc1N(=O)=O)c1ccccc1	0.99	1.0
Compound_125	CCCOc1ccc2c(c1)[nH]c(n2)NC(=O)OC	0.1	0.0
Compound_126	OCCC(CCO)C	0.93	1.0
Compound_127	FC(C(Oc1c(Cl)cc(cc1Cl)N)(F)F)F	0.95	1.0
Compound_128	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.74	1.0
Compound_129	COc1ccccc1	0.9	1.0
Compound_130	O=N(=O)c1c(Cl)c(cc(c1Cl)N)C(F)(F)F	0.86	1.0
Compound_131	O=C(c1ccccc1)OC(COc1cccc2c1cc([nH]2)C)CNC(C)(C)C	0.01	0.0
Compound_132	Clc1ccc(c(c1)N(=O)=O)C	0.3	0.0
Compound_133	C=CCCCCCCCCC(=O)NCCCN(C)C	0.17	0.0
Compound_134	COc1ccc(cc1NC(=O)C)C	0.79	1.0
Compound_135	OC(=O)C=Cc1cccc(n1)C(=CCN1CCCC1)c1ccc(cc1)C	0.02	0.0
Compound_136	CCCCCCC#C	0.98	1.0
Compound_137	CC(=O)OCC(C=NCC1(C)CC(N=CC(COC(=O)C)(C)C)CC(C1)(C)C)(C)C	0.2	0.0
Compound_138	O=CN1[C@@H](CNc2ccc(cc2)C(=O)N[C@@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)nc([nH]2)N	0.0	0.0
Compound_139	OCC(CO)(C)C	0.38	0.0
Compound_140	COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)C(OC1CC(N)C(C(O1)C)O)CC(C2)(O)C(=O)C	0.21	0.0
Compound_141	CCC(=O)c1ccc(cc1)O	0.99	1.0
Compound_142	CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@@H]([C@H](C([C@H]([C@](C[C@H]1C)(C)O)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C)C)C)O[C@@H]1O[C@@H](C)[C@@H]([C@](C1)(C)OC)O)C	0.02	0.0
Compound_143	OCCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F	0.01	0.0
Compound_144	CC(=O)NCC1(CCN(CC1)CCCC(=O)c1ccc(cc1)F)c1ccccc1	0.01	0.0
Compound_145	COc1ccc(nn1)N(S(=O)(=O)c1ccc(cc1)N)C(=O)C	0.36	0.0
Compound_146	COc1ccc(cc1N)N(=O)=O	0.99	1.0
Compound_147	ClNc1nc(NCl)nc(n1)NCl	0.93	1.0
Compound_148	O=Cc1ccco1	0.85	1.0
Compound_149	CC[C@H](C(=O)O[C@@H]1[C@H](OC(=O)C)c2c(OC1(C)C)ccc1c2oc(=O)cc1)C	0.88	1.0
Compound_150	O=C1OCC(C)(C)COC(=O)C2C1CC=CC2	0.7	1.0
Compound_151	NCCCCCCCCN	0.71	1.0
Compound_152	Clc1nc(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_153	N#CCCCCC#N	0.93	1.0
Compound_154	O=N(=O)c1cc(cc(c1C(=O)O)N(=O)=O)N(=O)=O	0.49	0.0
Compound_155	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.1	0.0
Compound_156	CC1CC(C)(C)c2c(C1(C)C)cc(c(c2)C(=O)C)C	0.99	1.0
Compound_157	CN1CCC(CC1)C1(O)c2ccc(cc2CCc2c1nccc2)Cl	0.01	0.0
Compound_158	CC(CCCCCCCCCCOP(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C)C	0.98	1.0
Compound_159	CCCCOC(=O)C(=O)C1C(C)CC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)F	0.58	1.0
Compound_160	CCOc1cc2ncc(c(c2cc1N)Nc1ccc(c(c1)Cl)OCc1ccccn1)C#N	0.64	1.0
Compound_161	COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)C=Cc1cc(OC)c(c(c1)OC)OC	0.15	0.0
Compound_162	CCOC1=CC2=CC[C@@H]3[C@@H]([C@H]2CC1)CC[C@]1([C@H]3CCC1=O)C	0.42	0.0
Compound_163	COc1ccc(cc1)C=O	0.96	1.0
Compound_164	NC(=N)N1CCc2c(C1)cccc2	0.0	0.0
Compound_165	CCC(=O)c1ccccc1O	0.97	1.0
Compound_166	CCC(c1cc(C(CC)C)c(c(c1)C(CC)C)O)C	0.87	1.0
Compound_167	O=Cc1ccccc1Nc1c(Cl)cccc1Cl	0.97	1.0
Compound_168	COc1cc(ccc1O)C=C1CCCC(=Cc2ccc(c(c2)OC)O)C1=O	0.82	1.0
Compound_169	Nc1ccc(cc1)CCc1ccc(cc1)N	0.97	1.0
Compound_170	CC1CC=CC=CC=CC=CC(OC2OC(C)C(C(C2O)N)O)CC2OC(CC(CC3C(C=CC(=O)O1)O3)O)(O)CC(C2C(=O)O)O	0.01	0.0
Compound_171	CCOC(=O)C(=C)C#N	0.94	1.0
Compound_172	CO[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1[C@@H](O)C[C@@H](O[C@@H]1C)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2([C@]1(O)CCC2C1=CC(=O)OC1)C)C	0.14	0.0
Compound_173	OCC[C@@H](CCC=C(C)C)C	0.19	0.0
Compound_174	CCCCCCCCCCCC(=O)OC(C)C	0.9	1.0
Compound_175	O=N(=O)c1ccc(c(c1)N(=O)=O)Cl	0.68	1.0
Compound_176	CCC1=CC2CN(C1)Cc1c3ccccc3[nH]c1[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C	0.07	0.0
Compound_177	O=C(C1=C(C)OCCS1(=O)=O)Nc1ccccc1	0.34	0.0
Compound_178	Clc1ccc(cc1)Oc1cccc(c1)Cl	0.99	1.0
Compound_179	CCCCCn1cc(c2c1cccc2)C(=O)c1ccc(cc1)OC	0.64	1.0
Compound_180	CCCCCCCCCCCCS	0.98	1.0
Compound_181	CCCn1c(Cl)c(CC)c(=O)n(c1=O)CC	0.12	0.0
Compound_182	CCCCCCCCCCCCCCCCCCOCCCCCCCCCCCCCCCCCC	0.96	1.0
Compound_183	Nc1ccc(cc1)Cc1ccc(cc1)N	0.99	1.0
Compound_184	CC(OC(=O)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2)OC(O1)(C)C)C	0.09	0.0
Compound_185	CCC(=O)OCCc1ccccc1	0.96	1.0
Compound_186	CO[C@@H]1CC[C@@](CC1)(NC(=O)Cc1cc(C)ccc1C)C(=O)OC	0.02	0.0
Compound_187	BrCc1ccc(cc1)I	0.97	1.0
Compound_188	OCNC(=O)CCl	0.83	1.0
Compound_189	CCCCCC(COC(=O)C=C)CCC	1.0	1.0
Compound_190	O=N(=O)c1ccc(cc1)S(=O)(=O)O	0.85	1.0
Compound_191	O=Cc1ccncc1	0.98	1.0
Compound_192	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl	0.99	1.0
Compound_193	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C(C)[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.02	0.0
Compound_194	CCCCCC=CCC=CCCCCCCCC(=O)NCCO	0.75	1.0
Compound_195	Nc1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.9	1.0
Compound_196	O=N(=O)c1ccc(c(c1)O)N	0.87	1.0
Compound_197	OCc1ccc(cc1Cl)Cl	0.13	0.0
Compound_198	CCN(c1ccccc1)CC	0.74	1.0
Compound_199	CCOC(=O)OOC(=O)OCC	0.83	1.0
Compound_200	CN(CCC=C1c2ccccc2C=Cc2c1cccc2)C	0.0	0.0
Compound_201	CC(c1cccc(c1N=C=O)C(C)C)C	0.88	1.0
Compound_202	CCC(c1ccccc1)(N(C)C)CO	0.06	0.0
Compound_203	CCCCCCCCCCCCNCCNCCNCC(=O)O	0.83	1.0
Compound_204	CC(C(=O)Cl)C	0.97	1.0
Compound_205	CCCC[n+]1ccccc1	0.63	1.0
Compound_206	BrC1CCC(Br)C(Br)CCC(C(CCC1O)Br)Br	0.9	1.0
Compound_207	C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=N[C@H](C(=O)O)Cc1ccccc1)O	0.07	0.0
Compound_208	C=CCC(C)C	0.75	1.0
Compound_209	CCCCCC(c1ccc(cc1)O)CC	0.05	0.0
Compound_210	O=C(C(=O)O)Cc1ccccc1	0.32	0.0
Compound_211	CCOc1nc(O)cc(=O)[nH]1	0.17	0.0
Compound_212	C=Cn1cc[n+](c1)C	0.27	0.0
Compound_213	COC(=O)C(C(OC(C(OC(C(F)(F)F)(C(=O)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.65	1.0
Compound_214	C=CC(=O)OC(C(=O)c1ccccc1)c1ccccc1	0.9	1.0
Compound_215	Nc1c(Cl)cc(cc1Cl)C(F)(F)F	0.89	1.0
Compound_216	CCC1(CC)C(=O)NC(=O)NC1=O	0.11	0.0
Compound_217	CCCCCc1nc2CCCCc2c2c1CCCC2	0.71	1.0
Compound_218	Clc1cccc(c1)S(=O)C	0.99	1.0
Compound_219	CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.11	0.0
Compound_220	CCCCOCc1ccc(c(c1)OC)O	0.96	1.0
Compound_221	CN(CCN(c1ccccn1)Cc1ccccc1)C	0.0	0.0
Compound_222	Nc1nc(nc(n1)C(F)C)NC1C(C)Cc2c1cc(C)cc2	0.41	0.0
Compound_223	COc1cc(N(=O)=O)c(cc1Cl)OC	0.91	1.0
Compound_224	Cc1c(CNCS(=O)(=O)O)c(=O)n(n1C)c1ccccc1	0.06	0.0
Compound_225	CCCCCCCCNC(C(c1ccc(cc1)SC(C)C)O)C	0.19	0.0
Compound_226	CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N	0.0	0.0
Compound_227	CC(c1ccccc1C(C)C)C	0.96	1.0
Compound_228	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N)N(C)C)O)O)C	0.02	0.0
Compound_229	CCCNc1ccc(cc1)C(=O)OCC(CN(C)C)O	0.02	0.0
Compound_230	O=C1OCCO1	0.9	1.0
Compound_231	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C	0.29	0.0
Compound_232	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.06	0.0
Compound_233	O=CC=Cc1ccccc1	0.99	1.0
Compound_234	CCCCCCCCCCCC(=O)OCCC(C)C	0.92	1.0
Compound_235	CCN1CCCC1=O	0.61	1.0
Compound_236	CCN(c1ccc(cc1)N)CC	0.8	1.0
Compound_237	CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl	0.79	1.0
Compound_238	CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C	0.0	0.0
Compound_239	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F	0.98	1.0
Compound_240	Oc1ccc2c(c1)cccc2	1.0	1.0
Compound_241	O=C(c1ccccc1)OOC(C)(C)C	0.87	1.0
Compound_242	OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO	0.01	0.0
Compound_243	COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OC	0.96	1.0
Compound_244	O=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.06	0.0
Compound_245	OC(=O)C1CCN1C12CC3CC(C2)CC(C1)C3	0.01	0.0
Compound_246	Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.17	0.0
Compound_247	COC1CCC=CO1	0.95	1.0
Compound_248	Brc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)Br)O)C(C)C	0.98	1.0
Compound_249	C1CN=C(N1)Cc1cccc2c1cccc2	0.0	0.0
Compound_250	CNC(Cc1cccs1)C	0.13	0.0
Compound_251	CCCN(c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O)CCC	0.56	1.0
Compound_252	ClC(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)Cl	0.98	1.0
Compound_253	OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1	0.03	0.0
Compound_254	Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_255	CCc1c([nH]n(c1=O)C1CCN(CC1)C)c1ccccc1	0.01	0.0
Compound_256	c1ccc2c(c1)sc1c2cccc1	1.0	1.0
Compound_257	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	1.0	1.0
Compound_258	OC(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.54	1.0
Compound_259	Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_260	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.23	0.0
Compound_261	Cc1ncoc1C#N	0.49	0.0
Compound_262	C#CC1(C)CCCC(O1)(C)C	0.68	1.0
Compound_263	O=C(Nc1ccccc1)ON=C(C)C	0.42	0.0
Compound_264	O=C1C(c2ccccc2)C(=O)c2c1cccc2	0.96	1.0
Compound_265	CCCCCCCC(=O)Cl	0.99	1.0
Compound_266	CCCCOC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.82	1.0
Compound_267	OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O	0.0	0.0
Compound_268	OC1CCC2OC(C(C2)C)C(=CCCC2=NCCCC32C(C=C1C)C(=C(CC3)C1C=C(C(=O)O1)C)C)C	0.06	0.0
Compound_269	COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC	0.89	1.0
Compound_270	NCc1cccc(c1)N	0.75	1.0
Compound_271	O=C1CCCO1	0.93	1.0
Compound_272	COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1	0.39	0.0
Compound_273	COC(=O)c1sccc1S(=O)(=O)N=C=O	0.6	1.0
Compound_274	CCC(c1cc(N=Nc2ccc(cc2)N(=O)=O)cc(c1O)C(CC)C)C	0.83	1.0
Compound_275	OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1	0.1	0.0
Compound_276	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.41	0.0
Compound_277	CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O	0.97	1.0
Compound_278	OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.61	1.0
Compound_279	CCOP(=O)(OP(=O)(OCC)OCC)OCC	0.95	1.0
Compound_280	OP(=O)(Oc1ccccc1)O	0.57	1.0
Compound_281	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)CC=Cc1ccccc1	0.01	0.0
Compound_282	ClCC(=CCl)Cl	0.93	1.0
Compound_283	Clc1ccc(c(c1)N(=O)=O)N	0.78	1.0
Compound_284	COC(=O)C	0.86	1.0
Compound_285	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.01	0.0
Compound_286	NC(=O)O	0.4	0.0
Compound_287	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.2	0.0
Compound_288	Clc1ccc(cc1)C1(O)c2ccccc2C2=NCCN12	0.0	0.0
Compound_289	CCC(CCCC(C)C)(O)C	0.67	1.0
Compound_290	O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1	0.0	0.0
Compound_291	O=C1OCCN1N=Cc1ccc(o1)N(=O)=O	0.05	0.0
Compound_292	CCCCN(CCC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.01	0.0
Compound_293	CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl	0.98	1.0
Compound_294	CC(Cl)C	0.96	1.0
Compound_295	S=c1ccccn1O	0.09	0.0
Compound_296	CCCc1ccc(cc1)Br	0.99	1.0
Compound_297	COc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1OC)C(=O)C	0.85	1.0
Compound_298	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N	0.06	0.0
Compound_299	ClCCN(C(=O)NC1CCCCC1)N=O	0.05	0.0
Compound_300	FC(C(Cl)(Cl)F)(Cl)Cl	0.86	1.0
Compound_301	CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1	0.01	0.0
Compound_302	CCC1=NC(CC1(c1ccccc1)c1ccccc1)C	0.19	0.0
Compound_303	BrCC=CCBr	0.74	1.0
Compound_304	CCC(=O)C1C(=O)CC(CC1=O)C(=O)O	0.49	0.0
Compound_305	c1ccc(cc1)c1ccc(cc1)c1ccccc1	0.16	0.0
Compound_306	Cc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccc(cc1)C)C)C	0.55	1.0
Compound_307	CC=C(C(C(C)(C)C)C)C	0.84	1.0
Compound_308	CN(c1ccc(cc1)N=Nc1ccccc1)C	0.72	1.0
Compound_309	OC(=NCc1ccccc1)CCNNC(=O)c1ccncc1	0.02	0.0
Compound_310	c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccc(cc1)c1nnc(c(n1)c1ccccc1)c1ccccc1	0.44	0.0
Compound_311	CCCOCCO	0.98	1.0
Compound_312	NNc1nnc(c2c1cccc2)NN	0.76	1.0
Compound_313	OCCN(CC(=O)O)CCO	0.24	0.0
Compound_314	CCCCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.77	1.0
Compound_315	OC(=O)c1cc(ccc1Cl)N(=O)=O	0.8	1.0
Compound_316	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.97	1.0
Compound_317	CNCC(=O)c1ccc(c(c1)O)O	0.05	0.0
Compound_318	Nc1ccc(cc1)C(=C1C=CC(=N)C(=C1)C)c1ccc(cc1)N	0.84	1.0
Compound_319	CCOCCN=C(c1ccccc1)C(C)C	0.22	0.0
Compound_320	OC(=O)c1cccnc1	0.12	0.0
Compound_321	OC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_322	OC(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C	0.12	0.0
Compound_323	CCCCC1(CC)C(=O)NC(=O)NC1=O	0.03	0.0
Compound_324	OCC(CNC(=O)c1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)N)I)O	0.01	0.0
Compound_325	CSc1ccc(c(c1C)Cl)C(=O)C	0.97	1.0
Compound_326	COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C	0.97	1.0
Compound_327	CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C	0.02	0.0
Compound_328	Oc1ccc2c(c1)N(C(=O)N)c1ccccc1C=C2	0.03	0.0
Compound_329	O=C1CCCCCCCCCCCN1	0.42	0.0
Compound_330	Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1	0.14	0.0
Compound_331	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCC(=O)N)CCO)nc(n1)Nc1ccccc1)CCC(=O)N	0.08	0.0
Compound_332	OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O	0.01	0.0
Compound_333	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_334	Clc1ccc2c(c1)[nH]c(=S)o2	0.87	1.0
Compound_335	ClC=CCN12(Cl)CN3CN(C2)CN(C1)C3	0.95	1.0
Compound_336	OCC(OCn1cnc2c1[nH]c(N)nc2=O)CO	0.0	0.0
Compound_337	ClCCCC(C(=O)OCC(C)C)(C)C	0.78	1.0
Compound_338	O=C1NC(=O)CN1Cc1ccccc1	0.02	0.0
Compound_339	Cc1cc(N)c(cc1C)C	1.0	1.0
Compound_340	CC(=O)OC1CC2CC1C1C2C=CC1	0.99	1.0
Compound_341	COc1cc(cc(c1OC)OC)C(c1cnc(nc1N)N)O	0.18	0.0
Compound_342	N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.84	1.0
Compound_343	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.01	0.0
Compound_344	CCCC1CCC(CC1)C1CCC(=O)CC1	0.97	1.0
Compound_345	O=C(Cc1ccccc1)OCCc1ccccc1	0.95	1.0
Compound_346	O=CC=O	0.4	0.0
Compound_347	N#CC(=C(c1ccccc1)c1ccccc1)C(=O)OCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.91	1.0
Compound_348	BrCC(=O)c1cc(O)cc(c1)O	0.99	1.0
Compound_349	CC(CCNCCC(C)C)C	0.7	1.0
Compound_350	CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC	0.77	1.0
Compound_351	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O	0.97	1.0
Compound_352	OC(COc1ccc(cc1)C(=O)O)CNC(C)C	0.01	0.0
Compound_353	C1CCC2C(C1)CCCC2	0.84	1.0
Compound_354	FC(C(=O)O)F	0.93	1.0
Compound_355	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_356	O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C	0.0	0.0
Compound_357	CCC1C2CCc3c(C2CCC1(C)C(=O)O)ccc(c3)O	0.31	0.0
Compound_358	CC(=O)OC1(CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F)C(=O)COC(=O)C	0.55	1.0
Compound_359	CCOP(=S)(SCCS(=O)(=O)CC)OCC	0.6	1.0
Compound_360	O=CC(=O)O	0.16	0.0
Compound_361	CCCCCCC(OC(=O)CC#N)C	0.93	1.0
Compound_362	Nc1cc(Cl)cc(c1)Cl	0.92	1.0
Compound_363	O=Cc1ccc(cc1)Cl	0.97	1.0
Compound_364	COC(=O)Nc1cccc(c1)O	0.78	1.0
Compound_365	Cc1ccccc1O	0.99	1.0
Compound_366	O=c1oc(nc2c1cccc2)c1ccc(cc1)c1nc2ccccc2c(=O)o1	0.41	0.0
Compound_367	O[C@H]1CCC(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)C1	0.03	0.0
Compound_368	CCOS(=O)(=O)O	0.17	0.0
Compound_369	ClC1C(Cl)C2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_370	CCCCCC	0.98	1.0
Compound_371	C=CCCCC=C(C)C	0.38	0.0
Compound_372	OCCO	0.98	1.0
Compound_373	O=P(Oc1ccccc1C(C)(C)C)(Oc1ccccc1C(C)(C)C)Oc1ccccc1	0.98	1.0
Compound_374	O=C1NN(CC1(C)C)c1ccc(cc1)C(=O)O	0.02	0.0
Compound_375	CCCCC(=O)O	0.57	1.0
Compound_376	OCCc1ccc(cc1)OCC(CNC(C)C)O	0.01	0.0
Compound_377	Clc1ccc(c(c1)O)N(=O)=O	0.95	1.0
Compound_378	CC(=O)C(=O)C	0.85	1.0
Compound_379	FCF	0.99	1.0
Compound_380	COC(=O)Oc1cc(N)c(cc1C(C)(C)C)C(C)(C)C	0.95	1.0
Compound_381	Oc1ccc2c(c1)CCC2	0.99	1.0
Compound_382	FC(c1ccc(cc1)C1OCC(=O)NC1)(F)F	0.03	0.0
Compound_383	COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2	0.01	0.0
Compound_384	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)C	0.42	0.0
Compound_385	CCOC(=O)CP(=O)(OCC)OCC	0.96	1.0
Compound_386	OCCCl	0.98	1.0
Compound_387	CCCCNCCO	0.9	1.0
Compound_388	FC(OC(C(Cl)(F)F)(Cl)F)(F)F	0.39	0.0
Compound_389	OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)O	0.86	1.0
Compound_390	Oc1c(C)n(n(c1=O)c1ccccc1)C	0.03	0.0
Compound_391	Brc1cc(Cl)c2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.25	0.0
Compound_392	CC(=C)CC1CCCCCCCCCCC1=O	0.91	1.0
Compound_393	COCCOc1cc(ccc1OCCOC)C(=O)OCC	0.7	1.0
Compound_394	CCn1c(=CC(=c2sc(=C3SC(=S)N(C3=O)CC(=O)O)n(c2=O)CC(=O)O)C)sc2c1cccc2	0.04	0.0
Compound_395	C=CC(O)(C)C	0.88	1.0
Compound_396	OC(=O)C(Cl)(Cl)C	0.9	1.0
Compound_397	CC(=C)c1cccc(c1)C(=C)C	0.93	1.0
Compound_398	CC(=C)C(=O)OCC[N+](C)(C)C	0.06	0.0
Compound_399	FC1(F)OCC1(F)F	0.97	1.0
Compound_400	CCCOC(OCCC)OCCC	0.97	1.0
Compound_401	CC(OC(=O)c1ccc(c(c1)NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)C1=Cc2ccccc2C(=NNc2cc(ccc2C)C(=O)OC(C)C)C1=O)C)C	0.27	0.0
Compound_402	Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl	0.99	1.0
Compound_403	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C	0.21	0.0
Compound_404	CC(c1cc(ccc1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C	0.99	1.0
Compound_405	COC(=O)C1C2C=CC(N1C(c1ccccc1)C)C2	0.2	0.0
Compound_406	C[C@@H]1O[C@H](C)C[NH2+]C1	0.05	0.0
Compound_407	COc1ccc2c(c1)ccc(c2)CCC(=O)C	0.08	0.0
Compound_408	Oc1ccc(cc1)C(c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccc(cc1)O	0.91	1.0
Compound_409	Fc1cc(F)c(c(c1F)C(=O)O)F	0.92	1.0
Compound_410	N#CC=C(CCC=C(C)C)C	0.45	0.0
Compound_411	Clc1ccc(cc1)C(=O)c1ccccc1Cl	0.99	1.0
Compound_412	CC(=O)Nc1ccccc1	0.94	1.0
Compound_413	CC(=C)C1CC=C(C(=O)C1)C	0.78	1.0
Compound_414	O=C(c1ccccn1)Nc1c(C)cccc1C	0.53	1.0
Compound_415	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1snc2c1cc(cc2)N(=O)=O)CCOC	0.28	0.0
Compound_416	Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(cc1)C)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_417	C=CCOC1CC2CC1C1C2CC=C1	0.98	1.0
Compound_418	N#CC=Cc1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N	0.06	0.0
Compound_419	COC(=O)C1=C(C#N)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.03	0.0
Compound_420	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.23	0.0
Compound_421	CCCCCCCCOC(=O)[C@H](Oc1ccc(cc1C)Cl)C	0.92	1.0
Compound_422	COB(OC)OC	0.97	1.0
Compound_423	ClC1CC(C(C1Cl)Cl)Cl	0.82	1.0
Compound_424	CN(CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C1)(C)C)C	0.02	0.0
Compound_425	CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC	0.05	0.0
Compound_426	CCCCCC#CC(=O)OC	0.98	1.0
Compound_427	CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC	0.33	0.0
Compound_428	ONC(C)C	0.78	1.0
Compound_429	O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C	0.92	1.0
Compound_430	O=C1OCCCCCCCCCCCCC=C1	0.97	1.0
Compound_431	Cc1ccc(cc1)C(O)C	0.51	1.0
Compound_432	NC[C@@H](c1ccc(cc1)O)O	0.02	0.0
Compound_433	c1ccc(cc1)c1ccc(cc1)C(n1ccnc1)c1ccccc1	0.05	0.0
Compound_434	OC(=N)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1	0.0	0.0
Compound_435	CC(OC(=O)c1cccc(n1)Cl)C	0.9	1.0
Compound_436	O=C1OC(C(N1)Cc1ccccc1)COS(=O)(=O)c1ccc(cc1)N(=O)=O	0.58	1.0
Compound_437	N#Cc1c(N)nc(nc1N)NC1CC1	0.66	1.0
Compound_438	CCC(C(=O)O)(C)C	0.71	1.0
Compound_439	NNC(C(=O)O)(Cc1ccc(c(c1)OC)OC)C	0.03	0.0
Compound_440	N#Cc1ccc(cc1N(=O)=O)C(F)(F)F	0.99	1.0
Compound_441	CCCCC(C(=O)OOC(CC)(C)C)CC	0.81	1.0
Compound_442	ClC=C(CSC(=O)N(C(C)C)C(C)C)Cl	0.85	1.0
Compound_443	C=CCc1ccc(c(c1)OC)O	0.14	0.0
Compound_444	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)Sc1ccccc1	0.3	0.0
Compound_445	C=Cc1ccc(c(c1)C=C)O	0.98	1.0
Compound_446	Clc1cccc(c1)c1ccccc1	0.78	1.0
Compound_447	CCCOC(=O)c1c(C(=O)OCCC)c(Cl)c(c(c1Cl)Cl)Cl	0.9	1.0
Compound_448	OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.83	1.0
Compound_449	Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)O	0.01	0.0
Compound_450	CC(C(c1ccccc1)O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_451	Brc1ccc2c(c1)[nH]c(n2)C1C2CCC(N1C(=O)OC(C)(C)C)C2	0.12	0.0
Compound_452	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	0.93	1.0
Compound_453	ICC#N	0.84	1.0
Compound_454	C1COC=CC1	0.96	1.0
Compound_455	COC(=O)COc1ccc(cc1Cl)Cl	0.98	1.0
Compound_456	CCCCOCC(O)C	0.98	1.0
Compound_457	SCC(C(CS)O)O	0.46	0.0
Compound_458	O=C1NC(=O)CC2(C1)CCCC2	0.03	0.0
Compound_459	CCCCCCCCCC=O	0.96	1.0
Compound_460	Clc1ccc(cc1)CNC1CCCC1	0.22	0.0
Compound_461	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCNCCc1ccc(c(c1)OC)OS(=O)(=O)O	0.14	0.0
Compound_462	CCC(Nc1ccc(cc1)NC(CC(CC)C)CC)CC(CC)C	0.44	0.0
Compound_463	COP(=O)(Oc1ccc(c(c1)C)S(=O)C)OC	0.94	1.0
Compound_464	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.7	1.0
Compound_465	CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.14	0.0
Compound_466	CCCCC(COC(=O)c1c(C(=O)OCC(CCCC)CC)c(Cl)c(c(c1Cl)Cl)Cl)CC	0.98	1.0
Compound_467	ON=C1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.01	0.0
Compound_468	COc1ccc(cc1N)S(=O)(=O)O	0.75	1.0
Compound_469	CCCCCCCCCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)N)ccc2O	0.09	0.0
Compound_470	Clc1cnc(c(c1Cl)Cl)C(Cl)(Cl)Cl	0.95	1.0
Compound_471	CCCCCCCCCCCC[N+](Cc1ccc(cc1)CC)(C)C	0.24	0.0
Compound_472	CCCC(C(Cc1ccc(cc1)OP(=S)(Oc1ccc(cc1)CC(C(C(CCC)C)CCC)C)S)C)C(CCC)C	0.96	1.0
Compound_473	OC(=O)CN(CP(=O)(O)O)CC(=O)O	0.06	0.0
Compound_474	NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.46	0.0
Compound_475	CCOC(=O)C(C(=O)C)Cl	0.88	1.0
Compound_476	Ic1cc(I)c2c(c1O)nccc2	0.03	0.0
Compound_477	CCNC1C2CCC(C1c1ccccc1)C2	0.02	0.0
Compound_478	ClC(=O)C1CCCO1	0.74	1.0
Compound_479	O=C1CCC(C(=O)N1)N1Cc2c(C1=O)cccc2N	0.0	0.0
Compound_480	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)OC(C1=O)(C)C)Cl	0.46	0.0
Compound_481	Cc1ccccc1C(c1cccc(c1O)O)c1ccccc1C	0.99	1.0
Compound_482	O=C(OC(C)(C)C)NC(C(=O)O)C(C)C	0.2	0.0
Compound_483	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)OCC	0.99	1.0
Compound_484	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N(=O)=O	0.06	0.0
Compound_485	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@@H](OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.37	0.0
Compound_486	OC(=O)CCCC(=O)O	0.07	0.0
Compound_487	O=N(=O)c1ccc(cc1)CCc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_488	O=NN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.15	0.0
Compound_489	Clc1ccc(c(c1O)C(=O)O)Cl	0.78	1.0
Compound_490	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1C)Cl	1.0	1.0
Compound_491	CC(C(=O)c1ccccc1)C	0.99	1.0
Compound_492	ClCBr	0.97	1.0
Compound_493	c1ccc(cc1)CC1=NCCN1	0.0	0.0
Compound_494	CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CC(C)C)CCCN=C(N)N	0.01	0.0
Compound_495	CCc1cccc(c1N)C	0.79	1.0
Compound_496	CC(=O)OCCC(OC(=O)C)C	0.45	0.0
Compound_497	COC(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1	0.75	1.0
Compound_498	CNNCc1ccc(cc1)C(=O)NC(C)C	0.01	0.0
Compound_499	CC#CCC([C@@H](C=CC1[C@H](O)C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)C	0.13	0.0
Compound_500	CCCCCCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_501	CCCCC(CCCCCC(CCCC(=O)O)C)CC	0.7	1.0
Compound_502	COc1cc(C)c(cc1CC(N)C)OC	0.07	0.0
Compound_503	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)C(=O)C	0.75	1.0
Compound_504	OCC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C	0.4	0.0
Compound_505	Fc1ccc(cn1)C(F)(F)F	0.8	1.0
Compound_506	CCCNC(=O)C1=CC(=Nc2ccc(cc2OCC)N(CC)CC)c2c(C1=O)cccc2	0.03	0.0
Compound_507	O=C1CCCCCCCCCCC(=O)OCCC1	0.94	1.0
Compound_508	ClC(=O)OC1CCC(CC1)C(C)(C)C	0.83	1.0
Compound_509	O[I](=O)(O)(O)(O)O	0.84	1.0
Compound_510	CCN(CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C)CC	0.02	0.0
Compound_511	OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1[nH]cnc1	0.03	0.0
Compound_512	Cc1ccc(c(c1)C)c1nc(Cl)nc(n1)c1ccc(cc1C)C	0.94	1.0
Compound_513	CC(C(C(c1ccc(cc1)OCCOCC1OC1)C(C)C)C)C	0.93	1.0
Compound_514	CCOP(=S)(OC(=CCl)c1cc(Cl)ccc1Cl)OCC	0.91	1.0
Compound_515	CC[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	0.55	1.0
Compound_516	CC(COP(=S)(OCC(C)C)S)C	0.8	1.0
Compound_517	O=C(Nc1ccccc1NS(=O)(=O)c1ccccc1)Nc1ccccc1	0.12	0.0
Compound_518	Oc1cccc2c1c1ccccc1[nH]2	0.97	1.0
Compound_519	Clc1ccc(cc1Cl)C(F)(F)F	0.68	1.0
Compound_520	OC(c1ccccc1)(c1ccccc1)C1CCNCC1	0.0	0.0
Compound_521	ClC(=O)OCc1ccccc1	0.95	1.0
Compound_522	NNC(=O)CCCCC(=O)NN	0.39	0.0
Compound_523	CCC(=C)C	0.87	1.0
Compound_524	Brc1cc2c3c4c1c(O)c(O)cc4c(=O)c1c3c3c(c2=O)cccc3c(c1)Br	0.99	1.0
Compound_525	Oc1ccc(cc1)C(=O)Oc1ccc(c(c1)C)OC(=O)c1ccc(cc1)O	0.98	1.0
Compound_526	C(Oc1ccccc1)COc1ccccc1	0.99	1.0
Compound_527	O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H]([C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.01	0.0
Compound_528	O=C(C(F)(F)F)c1cc(Cl)cc(c1)Cl	0.9	1.0
Compound_529	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_530	OC[C@H]1O[C@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(F)nc2N	0.01	0.0
Compound_531	CC(N(Cc1c(C(C)C)c(=O)n(n1C)c1ccccc1)C)Cc1ccccc1	0.04	0.0
Compound_532	CC(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)(c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1)C	0.98	1.0
Compound_533	COc1c(Br)cc(cc1Br)Br	0.99	1.0
Compound_534	CCCCCCCCCCCCCCCCCCN(CCCN(CCO)CCO)CCO	0.64	1.0
Compound_535	NCC(F)F	0.72	1.0
Compound_536	C1CCCCC1	0.96	1.0
Compound_537	O=C1CCC(CC1)NC(=O)C	0.05	0.0
Compound_538	CCc1cc2cc(OC)c(cc2c(n1)Cc1ccccc1)OC	0.94	1.0
Compound_539	OCc1ccco1	0.85	1.0
Compound_540	CCCCOC(=O)C(=C)C#N	0.96	1.0
Compound_541	COc1ccc(c(c1)O)C(=O)c1ccc(cc1)Cl	0.99	1.0
Compound_542	CCCCCCCCCCCC[N+](Cc1ccccc1)(CCO)CCO	0.4	0.0
Compound_543	CCCCOC(=O)C1C(C(=O)OCCCC)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.62	1.0
Compound_544	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.0	0.0
Compound_545	CC=CCC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C	0.6	1.0
Compound_546	Clc1c(Cl)c(Cl)c2c(c1Cl)C(=O)n1c2nc2c3c1cccc3ccc2	0.05	0.0
Compound_547	c1ccc(cc1)CN1CC2C(C1)CCCN2	0.02	0.0
Compound_548	CC1=CC(=O)[C@@H]2[C@H](C1)C2(C)C	0.94	1.0
Compound_549	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C	0.76	1.0
Compound_550	OC[C@@H]1C[NH+](C)CC[C@H]1c1ccc(cc1)F	0.03	0.0
Compound_551	C1CCn2c(CC1)nnn2	0.04	0.0
Compound_552	COC(=O)CCCCCCCCCCCCCCC(C)C	0.83	1.0
Compound_553	CC(=O)C=Cc1ccccc1	0.97	1.0
Compound_554	COc1ccccc1N1CCN(CC1)CCCC(=O)c1ccc(cc1)F	0.02	0.0
Compound_555	CC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=C(C2=CC(=O)[C@H]3[C@@H]([C@]12C)C3)Cl)C(=O)C	0.94	1.0
Compound_556	OS(=O)(=O)CCCN1CCOCC1	0.06	0.0
Compound_557	CCCCCCCCC=CCCCCCCCCN	0.89	1.0
Compound_558	N#CCCC(C#N)(CBr)Br	0.86	1.0
Compound_559	ClP(=O)(Cl)Cl	0.98	1.0
Compound_560	CCCCCC(c1ccccc1O)CC	0.04	0.0
Compound_561	Cc1ccc(cc1)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_562	CC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.17	0.0
Compound_563	CC(=O)C(C=CC1CC=C(C1(C)C)C)C	0.67	1.0
Compound_564	OCC#C	0.9	1.0
Compound_565	CC(=O)OC1(C)CCC(C1C)C(=C)C	0.52	1.0
Compound_566	Clc1ccc(c(c1Cl)O)Cl	0.88	1.0
Compound_567	CC(C(c1cccc(c1)Cl)O)NC(C)(C)C	0.41	0.0
Compound_568	CCOC(=O)C(c1ccccc1)C1CCCCN1	0.03	0.0
Compound_569	CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2	0.01	0.0
Compound_570	Brc1ccccc1	1.0	1.0
Compound_571	CCCCCCCCCCC=O	0.96	1.0
Compound_572	O=C1CC2C(C1(C)CC2)(C)C	0.04	0.0
Compound_573	N#Cc1ccc(cc1C(F)(F)F)N	0.58	1.0
Compound_574	Brc1ccc(cc1)c1ccccc1	0.99	1.0
Compound_575	O=C(c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)Oc1ccc(cc1C1C(=O)Oc2c1cc(cc2)C(C)(C)C)C(C)(C)C	0.98	1.0
Compound_576	CCOC(=O)C(=CN)C#N	0.79	1.0
Compound_577	ON=Cc1ccc(c(c1)OC)O	0.22	0.0
Compound_578	Cc1ccc(cc1C)S(=O)(=O)O	0.55	1.0
Compound_579	COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C	0.1	0.0
Compound_580	COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.98	1.0
Compound_581	OC(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)N	0.09	0.0
Compound_582	Oc1ccc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_583	BrCc1ccc(cc1)c1ccccc1C#N	0.93	1.0
Compound_584	O=S1(=O)OCOS(=O)(=O)C1	0.63	1.0
Compound_585	OCCNC(=O)c1c(I)c(N)c(c(c1I)C(=O)O)I	0.01	0.0
Compound_586	NC(=O)NCCNc1ccc(cc1)N(=O)=O	0.33	0.0
Compound_587	CC1CN1	0.1	0.0
Compound_588	Oc1ccc2c(c1)ccc(c2)B(O)O	0.96	1.0
Compound_589	CC(c1c(Br)cc(cc1Br)O)(c1c(Br)cc(cc1Br)O)C	1.0	1.0
Compound_590	CC(CC(CC(=O)O)CC(=O)N)C	0.04	0.0
Compound_591	C1CCC(CC1)N(C1CCCCC1)Sc1nc2c(s1)cccc2	0.75	1.0
Compound_592	CC(=C)C#N	0.98	1.0
Compound_593	O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1OC(C)C(C(C1O)N(C)C)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C	0.03	0.0
Compound_594	COc1c(cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O)c1ccc2c(c1)ccc(c2)NS(=O)(=O)C	0.06	0.0
Compound_595	C[N+](CCCCCC[N+](C)(C)C)(C)C	0.4	0.0
Compound_596	CNCCc1ccc(c(c1)OC)OC	0.02	0.0
Compound_597	CCOC(=O)C=C(NC(c1ccccc1)C(=O)O)C	0.17	0.0
Compound_598	OCCc1cccs1	0.39	0.0
Compound_599	CCn1c2cc3oc4c(nc3cc2c2c1cccc2)c(Cl)c1c(c4Cl)nc2c(o1)cc1c(c2)c2ccccc2n1CC	0.26	0.0
Compound_600	OC(=O)c1cnc(c(c1)Cl)Cl	0.8	1.0
Compound_601	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_602	OCC1(CO)CC1	0.43	0.0
Compound_603	CN(CC(N1c2ccccc2Sc2c1cccc2)C)C	0.01	0.0
Compound_604	CCOC(=O)OC1(CCC2C1(C)CC(O)C1C2CCC2=CC(=O)C=CC12C)C(=O)COC(=O)CC	0.35	0.0
Compound_605	Nc1[nH]c(N)nc(=O)n1	0.03	0.0
Compound_606	CN(C(=S)S)C	0.59	1.0
Compound_607	N#Cc1ccc(cc1Cl)c1ccnn1C1CCCCO1	0.27	0.0
Compound_608	OCC1N=C(N)N2C3(C1NC(=N3)N)C(O)(O)CC2	0.0	0.0
Compound_609	N#CN=C(N)N	0.12	0.0
Compound_610	OC(=O)[C@H]1OC(NC(=O)N2c3ccccc3C=Cc3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O	0.01	0.0
Compound_611	OC1CCCC2C1C(C)(C)C(C2(C)C)C	0.2	0.0
Compound_612	OCCOCCN(CC)CC	0.78	1.0
Compound_613	CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC	0.34	0.0
Compound_614	COc1ccc2c(c1)nc([nH]2)S(=O)Cc1ncc(c(c1C)OC)C	0.2	0.0
Compound_615	OC(=O)CCCCCC(=O)O	0.76	1.0
Compound_616	CCOC(=O)c1cn(nc1C(F)F)C	0.88	1.0
Compound_617	OCC(CCCC1CCCCC1)C	0.95	1.0
Compound_618	CON=C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C)c1csc(n1)N	0.0	0.0
Compound_619	OP(=O)(CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O	0.35	0.0
Compound_620	COc1ccc(c(c1)Cl)OC	0.98	1.0
Compound_621	O=C(Nc1cc(F)cc(c1)F)NN=C(c1ncccc1C(=O)O)C	0.02	0.0
Compound_622	CCN(C(C(C)C)C)C(=O)SCc1ccccc1	0.81	1.0
Compound_623	ClCOC(=O)[C@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C)OC(=O)OCC	0.39	0.0
Compound_624	OC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(=O)C(F)(F)F)N	0.01	0.0
Compound_625	CCCCCC(=O)O	0.67	1.0
Compound_626	N#CC(C(F)(F)F)(C(F)(F)F)F	0.87	1.0
Compound_627	O=C(c1cnoc1C)Nc1ccc(cc1)C(F)(F)F	0.01	0.0
Compound_628	CCOC(=O)C(=Cc1ccc(cc1)OCC#C)C(=O)OCC	0.57	1.0
Compound_629	N#Cc1nc(c([nH]1)Cl)c1ccc(cc1)C	0.74	1.0
Compound_630	Nn1c(NN)n[nH]c1=S	0.54	1.0
Compound_631	CCOC(C=Cc1ccccc1)OCC	0.97	1.0
Compound_632	CC(=O)OCC1OC(c2ccc(c(c2)Cc2ccc(s2)c2ccc(cc2)F)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.95	1.0
Compound_633	CC(CCCCCc1ccccc1O)C	0.84	1.0
Compound_634	SCCS(=O)(=O)O	0.06	0.0
Compound_635	O=C1NC(=O)NC1=Cc1ccccc1	0.05	0.0
Compound_636	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCCl	0.82	1.0
Compound_637	COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F	0.1	0.0
Compound_638	Oc1c(Br)cc(c(c1Br)Br)Br	0.99	1.0
Compound_639	CCc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.99	1.0
Compound_640	O=C1CC[C@]2(C(=C1)[C@@H](C)C[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.02	0.0
Compound_641	Oc1cccc2c1OC(C2)(C)C	0.97	1.0
Compound_642	CCCCCC(=O)OC(=O)CCCCC	0.67	1.0
Compound_643	CCSCCOP(=S)(OCC)OCC	0.78	1.0
Compound_644	Clc1c(Cl)ccc(c1Cl)Cl	0.84	1.0
Compound_645	COc1ccc(c(c1)N(=O)=O)OC	0.93	1.0
Compound_646	CNC(=O)Oc1cc(C)cc(c1)C(C)C	0.98	1.0
Compound_647	CCCNC(Cc1ccc2c(c1)OCO2)C	0.39	0.0
Compound_648	COc1cc(CCC(=O)CC(=O)CCc2ccc(c(c2)OC)O)ccc1O	0.95	1.0
Compound_649	c1ccc2c(c1)cc1c(c2)c2c3c1cccc3ccc2	1.0	1.0
Compound_650	Clc1ccc(cc1)C(=O)Cl	0.93	1.0
Compound_651	O=C1OC(=O)C2(C1=CCCC2)C	0.78	1.0
Compound_652	CC(=O)OC1CC(OC1COC(=O)C)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_653	Oc1ccc2c(c1)ccc1c2CC[C@]2([C@H]1CC[C@H]2O)C	0.3	0.0
Compound_654	CC(Oc1cccc(c1)NC(=O)c1ccccc1C)C	0.99	1.0
Compound_655	CC[C@]12CC(=C)[C@H]3[C@H]([C@@H]1CC[C@@]2(O)C#C)CCC1=CCCC[C@H]31	0.0	0.0
Compound_656	N#CCc1ccc(cc1F)Cl	0.95	1.0
Compound_657	OP(=O)(OCC(COP(=O)(O)O)(CSCCC(C(F)(F)F)(F)F)CSCCC(C(F)(F)F)(F)F)O	0.63	1.0
Compound_658	O=C1C=C2C(=CC3C(C2([C@@H]2[C@H]1C2)C)CCC1(C3CC[C@]1(O)C(=O)C)C)Cl	0.89	1.0
Compound_659	CC(c1ccc(cc1)O)(c1ccc(cc1)O)CCC(c1ccc(cc1)O)(c1ccc(cc1)O)C	0.97	1.0
Compound_660	Nc1nc(=S)c2c([nH]1)nc[nH]2	0.03	0.0
Compound_661	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC	0.99	1.0
Compound_662	O=c1[nH]c(=O)[nH]c(c1)C(=O)O	0.02	0.0
Compound_663	Cc1ccc(c(c1)O)C(C)(C)C	0.99	1.0
Compound_664	OCc1nc(ccc1O)C(CNC(C)(C)C)O	0.0	0.0
Compound_665	CNCC(c1ccc(c(c1)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)O	0.0	0.0
Compound_666	COC1OC(C2C1OC(O2)(C)C)COS(=O)(=O)c1ccc(cc1)C	0.92	1.0
Compound_667	CCCCCCCCCCCC(=O)Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OC(=O)CCCCCCCCCCC	0.88	1.0
Compound_668	CCNCCNC(=O)c1c(C)[nH]c(c1C)C=C1C(=O)Nc2c1cc(F)cc2	0.02	0.0
Compound_669	CC(NC(=O)c1ccccc1O)C	0.53	1.0
Compound_670	CCC(C(c1ccc(cc1)O)CC)c1ccc(cc1)O	0.98	1.0
Compound_671	N#Cc1ccc2c(c1)N(CCCN1CCC(CC1)O)c1c(S2)cccc1	0.0	0.0
Compound_672	CCCCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.93	1.0
Compound_673	Cn1sccc1=O	0.22	0.0
Compound_674	Clc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C	0.01	0.0
Compound_675	CC(Nc1ccc(cc1)NC(CCC(C)C)C)CCC(C)C	0.1	0.0
Compound_676	CCOC(=O)c1sc(=C2C=CC(=O)C(=C2)C=O)[nH]c1C	0.74	1.0
Compound_677	CSC(=O)SC	0.98	1.0
Compound_678	BrC1CCC=CC=CCC(C(CC1)Br)Br	0.99	1.0
Compound_679	O=C1OC(=O)c2c1cc(cc2)S(=O)(=O)c1ccc2c(c1)C(=O)OC2=O	0.82	1.0
Compound_680	OC(=O)CN(C(C(=O)O)C)CC(=O)O	0.01	0.0
Compound_681	FC(=O)c1cccc(c1)C(F)(F)F	0.92	1.0
Compound_682	CCC(=O)C	0.99	1.0
Compound_683	O=C(Nc1ccccc1)CC(=O)C	0.37	0.0
Compound_684	COP(=O)(OC)OC	0.93	1.0
Compound_685	CCCCCCOC(=O)CCC(=O)CN	0.65	1.0
Compound_686	OC(=O)Cc1cc(c(n1C)C(=O)c1ccc(cc1)Cl)C	0.0	0.0
Compound_687	Clc1ccc(cc1)c1ccccc1N(=O)=O	0.9	1.0
Compound_688	OCCS(=O)(=O)c1cccc(c1)N	0.32	0.0
Compound_689	CC(=C)C(=O)N	0.83	1.0
Compound_690	CC[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C	0.89	1.0
Compound_691	CN1Cc2c([C@@H]3[C@H]1c1cc4OCOc4cc1C[C@@H]3O)ccc1c2OCO1	0.08	0.0
Compound_692	CCCCCCOC(=O)C	0.96	1.0
Compound_693	CC(CC(C)(C)C)CC(C)(C)C	0.93	1.0
Compound_694	CCC(C(=O)NC(=O)N)(CC)Br	0.18	0.0
Compound_695	N#Cc1c(C)c(N=Nc2ccc(cc2)N=Nc2ccccc2)c(n(c1=O)CCCOC(C)C)O	0.03	0.0
Compound_696	Nc1ccc(c(c1)Nc1scc(n1)c1cccnc1)C	0.81	1.0
Compound_697	N#Cc1cc(NC(=O)C(=O)O)c(c(c1)NC(=O)C(=O)O)Cl	0.06	0.0
Compound_698	CC=C(C(=O)C)C	0.92	1.0
Compound_699	CCCCCC=CCC=CCCCCCCCC(=O)OCC	0.87	1.0
Compound_700	O=C([C@H](S(=O)(=O)[O-])c1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])C[n+]1ccc(cc1)C(=O)N	0.01	0.0
Compound_701	OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_702	OC(=O)C(c1cccc(c1)Oc1ccccc1)C	0.03	0.0
Compound_703	OC[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)N=C(N)N)C(=O)O)O)O	0.01	0.0
Compound_704	CCOC(=O)C(Br)(C)C	0.95	1.0
Compound_705	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)c1cccnc1)C	0.02	0.0
Compound_706	CC(CCCC(CCCC(C)C)C)CCCCC(CC=CC(CCCC(C)C)C)C	0.95	1.0
Compound_707	OCC=Cc1ccccc1	0.82	1.0
Compound_708	Cc1nc(Cl)c(c(n1)Cl)N	0.89	1.0
Compound_709	Oc1ccc(cc1)C(c1ccccn1)c1ccc(cc1)O	0.97	1.0
Compound_710	O=C(c1ccccc1)NC1CCN(CC1)CCc1c[nH]c2c1cccc2	0.0	0.0
Compound_711	Brc1ccc2c(c1)c1cc(Cl)c(c(c1o2)Cl)Cl	1.0	1.0
Compound_712	OC1CC2CCC3C(C2(CC1N1CCOCC1)C)CCC1(C3CC(C1O)N1CCCC1)C	0.01	0.0
Compound_713	O[C@@H]([C@@H]1CCc2c(O1)ccc(c2)F)CNCc1ccccc1	0.08	0.0
Compound_714	OC(c1ccc(c(c1)O)O)CNCCCCCCNCC(c1ccc(c(c1)O)O)O	0.01	0.0
Compound_715	O=C1C=CC2(C(=C1)[C@@H](F)CC1[C@]2(Cl)C(O)CC2(C1C[C@H](C2C(=O)COC(=O)C(C)(C)C)C)C)C	0.24	0.0
Compound_716	OC(c1ccccc1)C(=O)C	0.52	1.0
Compound_717	CCC(C1(CC)C(=O)NC(=S)NC1=O)C	0.03	0.0
Compound_718	Cc1ccc(cc1)Cl	0.92	1.0
Compound_719	NCCN	0.11	0.0
Compound_720	CC1=CCCC(C1C=C(C(=O)C)C)(C)C	0.59	1.0
Compound_721	O[C@@H]1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O	0.06	0.0
Compound_722	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@@H]2NCC3)ccc1O	0.03	0.0
Compound_723	CC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C	0.97	1.0
Compound_724	O=C1OCC[C@@H]1N	0.02	0.0
Compound_725	OC(=O)c1ccc(cc1)C(=O)O	0.69	1.0
Compound_726	OC(=O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O	0.01	0.0
Compound_727	Oc1ccc(cc1)c1sc2c(c1)ccc(c2)O	0.98	1.0
Compound_728	OCC(CO)C	0.9	1.0
Compound_729	CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C	0.65	1.0
Compound_730	CCCCCCCCC=C[C@H]1CCC(=O)O1	0.92	1.0
Compound_731	CCCN(c1ccc(c(c1)NC(=O)C)N=Nc1nc(c(n1CC=C)C#N)C#N)CCC	0.1	0.0
Compound_732	CCOCOCC	0.99	1.0
Compound_733	OC(C1CC2CC1C=C2)(c1ccccc1)CCN1CCCCC1	0.0	0.0
Compound_734	CCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C	0.34	0.0
Compound_735	OC(=O)c1cccc(c1)Oc1ccc(cc1Cl)C(F)(F)F	0.97	1.0
Compound_736	CC(OC(C)C)C	0.93	1.0
Compound_737	O=C1OCC(=C1c1ccccc1)c1ccc(cc1)S(=O)(=O)C	0.19	0.0
Compound_738	CC(=O)c1cc(cc2c1CC(C2(C)C)O)C(C)(C)C	0.92	1.0
Compound_739	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.67	1.0
Compound_740	CC(COc1ccccc1)O	0.97	1.0
Compound_741	CC(N1C(=O)c2cccc(c2NS1(=O)=O)O)C	0.14	0.0
Compound_742	CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)CO	0.97	1.0
Compound_743	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1	0.01	0.0
Compound_744	CCCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnn(n1)C(c1ccccc1)(c1ccccc1)c1ccccc1)CO)Cl	0.21	0.0
Compound_745	BrCC1(CBr)CC1	0.91	1.0
Compound_746	CCN(C(=O)SCc1ccccc1Cl)CC	0.76	1.0
Compound_747	ClCC(CCl)O	0.79	1.0
Compound_748	O=CC1CC2CC(C1C)C2(C)C	0.97	1.0
Compound_749	O=C1C=C(C(O1)O)C	0.8	1.0
Compound_750	ClP(=O)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_751	NCCNCCN	0.03	0.0
Compound_752	O=C(c1ccccc1I)Nc1ccccc1	0.97	1.0
Compound_753	O=NN(C1CCCCC1)C1CCCCC1	0.77	1.0
Compound_754	C=CC(C(c1ccc(cc1)Cl)O)C	0.96	1.0
Compound_755	CCC(COC(=O)CC(CC(C)(C)C)C)(COC(=O)CC(CC(C)(C)C)C)COC(=O)CC(CC(C)(C)C)C	0.59	1.0
Compound_756	O=C1C=Cc2c(C1=NNc1cc(C)c(cc1S(=O)(=O)O)Cl)cccc2	0.9	1.0
Compound_757	CC(=O)Nc1ccc(cc1)OC(=O)c1ccccc1OC(=O)C	0.85	1.0
Compound_758	NNc1ccc(cc1)Cl	0.98	1.0
Compound_759	OC(=O)[C@@H]1CC[C@H](CC1)c1ccc(cc1)Cl	0.39	0.0
Compound_760	CCN(C)C	0.27	0.0
Compound_761	ClCCC(=O)Cl	0.95	1.0
Compound_762	O=C1C=C(C(=O)O1)C	0.76	1.0
Compound_763	CC(=O)c1ccc(cc1)O	0.99	1.0
Compound_764	CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@@H]3[C@](C2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)c1ccccc1)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.2	0.0
Compound_765	OC(=O)c1ccnc(c1)C(=O)O	0.03	0.0
Compound_766	OCC(C(Br)(Br)Br)(C)C	0.92	1.0
Compound_767	COC(=O)[C@H]1[C@@H](O)CC[C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1	0.01	0.0
Compound_768	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.01	0.0
Compound_769	Oc1ccc(c(c1)C(F)(F)F)N	0.82	1.0
Compound_770	CC(=CC#N)O	0.88	1.0
Compound_771	CCCCCCCCCc1ccccc1O	0.12	0.0
Compound_772	FC(C(C(F)(F)F)(F)F)(C(F)(F)F)F	0.12	0.0
Compound_773	OC(=O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(CSCCC(=O)O)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC6C(OC(OC1C(C2O)O)C(O)C6O)CSCCC(=O)O)C(O)C5O)CSCCC(=O)O)C(O)C4O)CSCCC(=O)O)C(C3O)O)CSCCC(=O)O	0.12	0.0
Compound_774	CCCCCCCCP(=O)(CCCCCC)CCCCCC	0.98	1.0
Compound_775	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC	0.22	0.0
Compound_776	O[C@@H](CCc1ccccc1)CC[C@H]1[C@H](O)C[C@@H]([C@@H]1CC=CCCCC(=O)OC(C)C)O	0.76	1.0
Compound_777	FC(C(=NOCC1OCCO1)c1ccc(cc1)Cl)(F)F	0.23	0.0
Compound_778	CCCCCCCCN=c1ccn(cc1)CCCCCCCCCCn1ccc(=NCCCCCCCC)cc1	0.13	0.0
Compound_779	OCC(COc1c(C)cc(cc1Br)Br)O	0.53	1.0
Compound_780	Clc1cc2c(cc1Cl)oc1c2c(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_781	NC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.01	0.0
Compound_782	NCC(=O)CCC(=O)OC	0.06	0.0
Compound_783	BrCC(Cn1c(=O)n(CC=C)c(=O)n(c1=O)CC=C)Br	0.02	0.0
Compound_784	COCCCOc1cc(ccc1OC)CC(C(C)C)CC(C1OC(=O)C(C1)C(C)C)N=N#N	0.05	0.0
Compound_785	Clc1ccc(cc1)S(=O)(=O)c1ccc(cc1)Cl	0.99	1.0
Compound_786	CC(C1N(CC(=O)O)C(=O)C1C(O)C)C(=O)Sc1ccc(cc1)Cl	0.1	0.0
Compound_787	Sc1ccccc1	0.98	1.0
Compound_788	O=C1N(Cc2ccccc2)C(=O)C2C1C2(C)C	0.25	0.0
Compound_789	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)ccc(c1)O	0.98	1.0
Compound_790	CC(c1ccc(cc1)OP(=O)(Oc1ccc(cc1)C(C)C)Oc1ccc(cc1)C(C)C)C	0.99	1.0
Compound_791	CC(OP(=O)(OC(C)C)SCc1ccccc1)C	0.98	1.0
Compound_792	Cc1ccc(cn1)C(=O)Cc1ccc(cc1)S(=O)(=O)C	0.65	1.0
Compound_793	NCc1cc(N)ccc1O	0.37	0.0
Compound_794	O=C1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.9	1.0
Compound_795	S=c1[nH]c(=S)[nH]c(=S)[nH]1	0.69	1.0
Compound_796	OCc1nc(Cl)c(c(c1Cl)Cl)Cl	0.73	1.0
Compound_797	N#CC(c1cccc(c1)C(=O)O)C	0.93	1.0
Compound_798	OCc1ccccc1N	0.26	0.0
Compound_799	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)c1ccccc1	0.01	0.0
Compound_800	CC=CC=CC1OC(O)(C(C(=O)NCC=CC=C(C(C(C2OC(C(C2O)O)C=CC=CC=C(C(=O)c2c(=O)ccn(c2O)C)C)C)OC)C)CC)C(C(C1(C)C)OC1OC(C)C(C(C1O)OC)OC1OC(C)C(C(C1OC)O)OC)O	0.04	0.0
Compound_801	NCCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(cc2)O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@H](NC(=O)[C@@H](NC1=O)CC(C)C)Cc1ccccc1)CCC2)Cc1ccccc1)C(C)C	0.0	0.0
Compound_802	CCCCCCC1CCC(=O)O1	0.88	1.0
Compound_803	NCCC(c1ccccc1Cl)(c1ccccc1)O	0.04	0.0
Compound_804	CCCCCCCCCCCCCCCCCC(=O)OCCOC(=O)CCCCCCCCCCCCCCCCC	0.46	0.0
Compound_805	OCCC(OC)(C)C	0.56	1.0
Compound_806	OCc1cc(ccc1O)C(=O)CN(C(C)(C)C)Cc1ccccc1	0.06	0.0
Compound_807	O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C	0.58	1.0
Compound_808	CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C	0.01	0.0
Compound_809	CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1c(S2)cccc1	0.02	0.0
Compound_810	Clc1cc(Cl)cc(c1)c1ccccc1	0.96	1.0
Compound_811	O=N(=O)c1ccc(cc1)n1cc(nc1C)N(=O)=O	0.37	0.0
Compound_812	COC(=O)C(C(C(OC(=C(F)F)F)(F)F)(F)F)(F)F	0.76	1.0
Compound_813	CCCCCCCCC=CCCCCCCCC(=O)OCC(CCCC)CC	0.94	1.0
Compound_814	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)O	0.04	0.0
Compound_815	CCOc1ccc(c2c1nccc2)S(=O)(=O)O	0.81	1.0
Compound_816	N#CC(c1cccc(c1)C(=O)Cl)C	0.84	1.0
Compound_817	CCN(Cc1cc(ccc1O)Nc1ccnc2c1ccc(c2)Cl)CC	0.01	0.0
Compound_818	C[N+](C)(C)C	0.63	1.0
Compound_819	CC(C(c1ccccc1)(C#N)CC(N(C)C)C)C	0.16	0.0
Compound_820	CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(cc1)C(=NO)N)C1CCCCC1	0.03	0.0
Compound_821	CCOC(=O)c1cnc(nc1NCc1ccc(c(c1)Cl)OC)N1CCCC1CO	0.02	0.0
Compound_822	Clc1nc(c(c(c1Cl)Cl)Cl)C(Cl)(Cl)Cl	0.96	1.0
Compound_823	Cc1ccc(c(c1)N(=O)=O)N	0.96	1.0
Compound_824	Nc1nc(=O)c2c([nH]1)nc[nH]2	0.05	0.0
Compound_825	Cc1cc(nc(n1)Cl)N(C)C	0.59	1.0
Compound_826	OC1CCCCCCCCCC2=C1OCCC2	0.88	1.0
Compound_827	Nc1cccc2c1ccc(c2)S(=O)(=O)O	0.93	1.0
Compound_828	CCCC=CCCCCCCCOC(=O)C	0.94	1.0
Compound_829	CCCCOC(=O)CC#N	0.95	1.0
Compound_830	N#CCC(CC(C#N)(C)C)C	0.9	1.0
Compound_831	SCC(=O)OCCCCCC(C)C	0.97	1.0
Compound_832	Brc1cnc(c(c1)OC(c1c(Cl)ccc(c1Cl)F)C)N	0.83	1.0
Compound_833	O=C=NCCC(CC(CN=C=O)(C)C)C	0.33	0.0
Compound_834	CCC(CC)C	0.95	1.0
Compound_835	OCC1OC(Oc2ccc(cc2)O)C(C(C1O)O)O	0.08	0.0
Compound_836	ClCCOc1ccc(cc1)N(=O)=O	0.91	1.0
Compound_837	NCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@H](Cc2ccc(cc2)OCC)C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N1)CC(=O)N)[C@H](O)C)[C@H](CC)C	0.01	0.0
Compound_838	O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_839	COc1cc(ccc1OC)C(C(C)C)(CCCNCCc1ccc(c(c1)OC)O)C#N	0.03	0.0
Compound_840	COc1ccc2c(c1)N(CC(CN(C)C)C)c1c(S2)cccc1	0.01	0.0
Compound_841	CCSc1ccc2c(c1)N(CCCN1CCN(CC1)C)c1c(S2)cccc1	0.0	0.0
Compound_842	C=CN1CCCCCC1=O	0.07	0.0
Compound_843	ClCCCN(C)C	0.45	0.0
Compound_844	O=C1N(c2ccccc2)N(C(=O)C1CCS(=O)c1ccccc1)c1ccccc1	0.01	0.0
Compound_845	OC(=O)CC#N	0.23	0.0
Compound_846	CC[NH2+]C[C@@H](c1cccc(c1)O)O	0.03	0.0
Compound_847	CCCCCCCCCCCCCCCCOC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.77	1.0
Compound_848	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)Cl)C	0.58	1.0
Compound_849	Cc1ccccc1CN1CCN(CC1)CCOC(c1ccccc1Cl)c1ccccc1	0.05	0.0
Compound_850	OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C	0.05	0.0
Compound_851	O=C(c1cccnc1)O[C@@H]1[C@@H](COC(=O)c2cccnc2)O[C@]([C@H]1OC(=O)c1cccnc1)(O)COC(=O)c1cccnc1	0.14	0.0
Compound_852	O=C(C(C(=O)C)N=Nc1ccc(cc1N(=O)=O)Cl)Nc1ccc2c(c1)[nH]c(=O)[nH]2	0.26	0.0
Compound_853	O=C1CC(=O)N(c2c(N1)ccc(c2)Cl)c1ccccc1	0.05	0.0
Compound_854	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.98	1.0
Compound_855	CC(CCCCCCCCCCOC(=O)CC(S(=O)(=O)O)C(=O)OCCCCCCCCCCC(C)C)C	0.71	1.0
Compound_856	OCCN1C(=O)c2c(C1=O)cccc2	0.01	0.0
Compound_857	CN(c1nc(=O)c(c([nH]1)C)C)C	0.04	0.0
Compound_858	N#Cc1ccc(cc1)C=Cc1ccc(cc1)C=Cc1cccc(c1)C#N	0.96	1.0
Compound_859	CCCCOP(=O)(CCC(OC(=O)C)C#N)C	0.8	1.0
Compound_860	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC	1.0	1.0
Compound_861	O=C(C(Oc1ccc(c(c1Cl)C)Cl)C)Nc1ccccc1	0.97	1.0
Compound_862	ClC(=C(C(C(=O)O)(Cl)Cl)Cl)Cl	0.89	1.0
Compound_863	Cc1cccc(c1)NC(=O)C1=Cc2ccccc2C(=NNc2ccc3c(c2)C(=O)c2c3ccc(c2)NN=C2C(=O)C(=Cc3c2cccc3)C(=O)Nc2ccccc2Cl)C1=O	0.09	0.0
Compound_864	CCCCCC(COC(=O)OCC(CCCCC)CCC)CCC	0.98	1.0
Compound_865	COCCCNC(=O)C(C(C(C(CO)O)O)O)O	0.08	0.0
Compound_866	Clc1ccc(cc1)Oc1ccc(c(c1)Cl)C(=O)C	0.99	1.0
Compound_867	O=C(C(NC(=O)c1ccccc1)Cc1ccc(cc1)O)Nc1ccc(cc1)C(=O)O	0.06	0.0
Compound_868	Clc1cc(C)c2c(c1)SC(=C1S(=O)c3c(C1=O)c(C)cc(c3)Cl)C2=O	0.94	1.0
Compound_869	Cn1cnc2c1c(N)ncn2	0.17	0.0
Compound_870	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)O)C	0.01	0.0
Compound_871	Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1	0.06	0.0
Compound_872	OCCCOC(C(C(OCCCO)COCCCO)OCCCO)C(OCCCO)COCCCO	0.94	1.0
Compound_873	OC(=O)CC1CCc2c1n(Cc1ccc(cc1)Cl)c1c2cc(cc1S(=O)(=O)C)F	0.07	0.0
Compound_874	Ic1cc(O)c(c(c1)I)S(=O)(=O)O	0.84	1.0
Compound_875	O=S(CC(=O)N(c1c(C)cccc1C)Cn1cccn1)CC(=O)O	0.06	0.0
Compound_876	Nc1cccc(c1)C(F)(F)F	0.92	1.0
Compound_877	Fc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_878	CCCCCCCCCCCCOC(=O)C(=C)C	0.99	1.0
Compound_879	OC(=O)CCC(C(C(F)(F)F)(F)F)(F)F	0.75	1.0
Compound_880	Cc1cc(C)cc(c1)C(C)(C)C	0.98	1.0
Compound_881	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2CC(=O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.03	0.0
Compound_882	Cc1cccc(c1OP(=O)(Oc1c(C)cccc1C)Oc1cccc(c1)OP(=O)(Oc1c(C)cccc1C)Oc1c(C)cccc1C)C	0.99	1.0
Compound_883	OCC(CO)O	0.11	0.0
Compound_884	ClC(=O)c1cccc(c1)C(=O)Cl	0.99	1.0
Compound_885	CC(=O)Nc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.77	1.0
Compound_886	CN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.05	0.0
Compound_887	CCCCCCCCCNC(=O)CCCCC(=O)OO	0.16	0.0
Compound_888	CCCCCC1C(CCC1=O)CC(=O)OC	0.88	1.0
Compound_889	Clc1ccc(c(c1)C)N	0.99	1.0
Compound_890	CNCC(=O)O	0.02	0.0
Compound_891	O=C=NC1CCC(CC1)CC1CCC(CC1)N=C=O	0.26	0.0
Compound_892	Oc1ccc(cc1)C(=O)c1ccc(cc1O)O	1.0	1.0
Compound_893	CCC(c1ccc(cc1)O)(C)C	0.99	1.0
Compound_894	CC(=Cc1cncn1Cc1ccccc1)CCC=C(C)C	0.14	0.0
Compound_895	CN(CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F)C	0.0	0.0
Compound_896	CCCCCC(=O)OCC	0.95	1.0
Compound_897	CN(CC=C(c1cccnc1)c1ccc(cc1)Br)C	0.16	0.0
Compound_898	CCC(c1ccccc1)(C#N)CC	0.97	1.0
Compound_899	CC(=O)Nc1cc(C(=O)O)c(c(c1I)NC(=O)C)I	0.01	0.0
Compound_900	Cc1ccc2c(c1)C(C)(C)CC2(C)C	1.0	1.0
Compound_901	CCOC(=O)CC(=O)COCCNC(c1ccccc1)(c1ccccc1)c1ccccc1	0.27	0.0
Compound_902	FC(COc1cccnc1Cl)(F)F	0.9	1.0
Compound_903	CC(CC(N)(C)C)(C)C	0.38	0.0
Compound_904	ClC1C(Cl)C(C(C1(Cl)Cl)Cl)(Cl)Cl	0.86	1.0
Compound_905	CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C	0.05	0.0
Compound_906	CNC(=O)c1c(I)c(NC(=O)C)c(c(c1I)C(=O)O)I	0.1	0.0
Compound_907	COC[C@@]12CN(CC)C3[C@]4([C@@H]2[C@@H](OC)[C@@H]3[C@@]2([C@@H]3[C@H]4C[C@@]([C@@H]3OC(=O)c3ccccc3)([C@H]([C@@H]2O)OC)O)OC(=O)C)[C@H](C[C@H]1O)OC	0.03	0.0
Compound_908	CCOc1ccc(cc1c1nc(=O)c2n([nH]1)c(CCC)nc2C)S(=O)(=O)N1CCN(CC1)CC	0.02	0.0
Compound_909	OC(=O)C(c1ccc(cc1)C(c1ccc(cc1)N)(C)C)(C)C	0.08	0.0
Compound_910	O=C1NC(=O)C2C1C1C(=C(c3ccccn3)c3ccccc3)C2C=C1C(c1ccccn1)(c1ccccc1)O	0.26	0.0
Compound_911	ClCCCl	0.97	1.0
Compound_912	OC(=C1C(=O)CC(CC1=O)C(=O)O)C1CC1	0.29	0.0
Compound_913	CC(CCC1CCCCC1)(O)C	0.51	1.0
Compound_914	O=C([C@@H](c1ccccc1)NC(=O)N1CCN(C1=O)S(=O)(=O)C)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.01	0.0
Compound_915	CCN(C(=O)SCc1ccc(cc1)Cl)CC	0.98	1.0
Compound_916	OC(=O)c1cccc2c1OC(O2)(F)F	0.23	0.0
Compound_917	O=N(=O)c1ccc2c(c1)c1ccccc1[nH]2	0.98	1.0
Compound_918	OCCNc1ccc(cc1N(=O)=O)N(CCO)CCO	0.12	0.0
Compound_919	Clc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.98	1.0
Compound_920	O=CCCCC=O	0.73	1.0
Compound_921	C=CNC=O	0.82	1.0
Compound_922	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C	0.03	0.0
Compound_923	CC(CC(=CC=CC(=O)C)C)C	0.53	1.0
Compound_924	O[C@H]1C=C2C[C@H](CC[C@@]2([C@@H]2[C@@H]1[C@@H]1[C@@H](OC(=O)C(C)(C)C)CC(=O)[C@]1(CC2)C)C)OC(=O)C(C)(C)C	0.31	0.0
Compound_925	Clc1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.01	0.0
Compound_926	OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O	0.37	0.0
Compound_927	COc1ccccc1Br	0.99	1.0
Compound_928	BrC(C(C)(C)C)C(=O)NC(c1ccccc1)(C)C	0.86	1.0
Compound_929	N#CC(=C1CCCCC1)c1ccccc1	0.92	1.0
Compound_930	O1CCN(CC1)Sc1nc2c(s1)cccc2	0.74	1.0
Compound_931	Oc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)O	0.95	1.0
Compound_932	ClCCl	1.0	1.0
Compound_933	Nc1nc(=O)c2c([nH]1)ncn2C	0.05	0.0
Compound_934	CC(=O)C=C	0.99	1.0
Compound_935	COC(=O)CC(=O)CC(=O)OC	0.61	1.0
Compound_936	COc1ccccc1P(c1ccccc1OC)CCCP(c1ccccc1OC)c1ccccc1OC	0.9	1.0
Compound_937	CC(=O)C1C(=O)C=C2C(C1=O)(C)c1c(O)c(C)c(c(c1O2)C(=O)C)O	0.96	1.0
Compound_938	CC=CC1=C(N2C(SC1)C(C2=O)N)C(=O)O	0.0	0.0
Compound_939	COc1cc(cc(c1OC)OC)C(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.05	0.0
Compound_940	CCC(=O)NS(=O)(=O)c1ccc(cc1)c1c(C)onc1c1ccccc1	0.19	0.0
Compound_941	CC1=CC(=C(C)C)CCC1	0.76	1.0
Compound_942	BrC=C	0.99	1.0
Compound_943	OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.85	1.0
Compound_944	CCC1CN2CCC1CC2C(c1ccnc2c1cc(OC)cc2)O	0.03	0.0
Compound_945	CCN(CCCN(C1Cc2c(C1)cccc2)c1ccccc1)CC	0.05	0.0
Compound_946	Nc1ccc(c(c1)C(=O)O)O	0.02	0.0
Compound_947	C1CCN2C(=NCCC2)CC1	0.04	0.0
Compound_948	NCCNCCCN	0.11	0.0
Compound_949	CCCCCCCCC=CCCCCCCCCNC(=O)CC(S(=O)(=O)O)C(=O)O	0.12	0.0
Compound_950	Cc1c[nH]c(=O)cc1N	0.19	0.0
Compound_951	CCCCCCCCCCCCCCC(c1cc(O)c(cc1O)Cl)C	0.82	1.0
Compound_952	CCCN1CC(CC2C1Cc1cccc(c1C2)O)NS(=O)(=O)N(CC)CC	0.11	0.0
Compound_953	NCCCN(CCCN)CCCCN(CCCN)CCCN	0.16	0.0
Compound_954	C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)OC(C)(C)C	0.03	0.0
Compound_955	Clc1ccc(cc1)C(=NOCc1ccc(cc1)N(=O)=O)C1CC1	0.83	1.0
Compound_956	CC(=O)OCC(=O)[C@@]12N=C(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1CCC1=CC(=O)C=C[C@]21C)C	0.02	0.0
Compound_957	O=C1N(CC2Nc3ccccc3Cc3c2cccc3)C(=O)c2c1cccc2	0.01	0.0
Compound_958	CCCCNCC(c1ccc(cc1)O)O	0.13	0.0
Compound_959	O=C1C(N)C2N1C(=C(CS2)C)C(=O)O	0.01	0.0
Compound_960	CC(C(NC(=O)N)NC(=O)N)C	0.18	0.0
Compound_961	c1ccc(cc1)COc1ccc(cc1)CCOCC1CC1	0.95	1.0
Compound_962	OC1CC(=CC(C1O)O)C(=O)O	0.64	1.0
Compound_963	Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)O[C@@H](C(=O)OCC1CCCO1)C	0.39	0.0
Compound_964	Clc1ccc2c(c1)[C@H](O)CCCN2C(=O)c1ccc(cc1C)NC(=O)c1ccccc1C	0.02	0.0
Compound_965	CCSC(=O)Cl	0.96	1.0
Compound_966	OCc1c(CO)cnc(c1O)C	0.02	0.0
Compound_967	N#CCCn1cncc1	0.09	0.0
Compound_968	Cc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.77	1.0
Compound_969	COC(=O)Oc1cc(N(=O)=O)c(cc1C(C)(C)C)C(C)(C)C	0.95	1.0
Compound_970	ClC(C#N)Br	0.98	1.0
Compound_971	CC(c1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(C)C)C	0.89	1.0
Compound_972	[S-]C(=S)NCC(NC(=S)[S-])C	0.32	0.0
Compound_973	SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CS)C)CC(=O)N)CCC(=O)O)CCCNC(=N)N)CC(=O)O)CCC(=O)O)N	0.02	0.0
Compound_974	O=N(=O)c1ccc(c2c1cccn2)O	0.26	0.0
Compound_975	OC(=O)C1C(C(=O)O)C2(C(C1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl	0.38	0.0
Compound_976	O=N(=O)c1ccc(c(c1F)Cl)F	0.96	1.0
Compound_977	NC(=O)c1ncn2c1nnn(c2=O)C	0.02	0.0
Compound_978	ONc1ccccc1	0.87	1.0
Compound_979	CCCC(CC(Cc1ccc(cc1)Nc1ccc(cc1)CC(CC(CCCO)C)C)C)C	0.74	1.0
Compound_980	CCCCCCCCCCCCCCCC(=O)Nc1cc(Cl)c(c(c1O)Cl)CC	0.57	1.0
Compound_981	Clc1ccc(cc1)c1ccccc1Cl	0.98	1.0
Compound_982	NNC(=S)N	0.81	1.0
Compound_983	N#CC1(O)CCC2C1(C)CCC1C2CCC2=CC(=O)CCC12C	0.11	0.0
Compound_984	SC(=S)NC#N	0.56	1.0
Compound_985	CN1CCC(CC1)N(c1ccccc1)Cc1ccccc1	0.02	0.0
Compound_986	CCOC(=O)C	0.97	1.0
Compound_987	CC=CP(=O)(O)O	0.22	0.0
Compound_988	CCn1c2ccccc2c2c1cc1oc3c(Cl)c4nc5cc6c(cc5oc4c(c3nc1c2)Cl)[nH]c1c6cccc1	0.34	0.0
Compound_989	Ic1ccc(c(c1)Cc1ccc(cc1)OC1COCC1)Cl	0.95	1.0
Compound_990	FC(Oc1ccc2c(c1)[nH]c(=S)[nH]2)F	0.21	0.0
Compound_991	OCCc1ccccc1	0.32	0.0
Compound_992	OC(=O)C(Br)Cl	0.93	1.0
Compound_993	CCN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_994	CCC(C(c1ccc(cc1)O)c1ccc(cc1)O)CC	0.99	1.0
Compound_995	OC(=O)C1(C)CCCCC1	0.12	0.0
Compound_996	Brc1cc2Oc3cc(Br)c(cc3Oc2cc1Br)Br	1.0	1.0
Compound_997	CN1CCOC(c2c(C1)cccc2)c1ccccc1	0.02	0.0
Compound_998	COC(=O)c1ccc(cc1N=NC(C(=O)C)C(=O)Nc1ccc(cc1)NC(=O)C(C(=O)C)N=Nc1cc(ccc1C(=O)OC)C(=O)OC)C(=O)OC	0.26	0.0
Compound_999	Cc1ccc(cc1)N1C(=O)NC(=O)C(=CC=Cc2ccccc2N(=O)=O)C1=O	0.18	0.0
Compound_1000	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2OC(=O)c1ccccc1)C)C	0.91	1.0