Index	SMILES	Probability	Label
Compound_1	CCCCCCCCCc1ccc(c(c1)CCCCCCCCC)O	0.4	0.0
Compound_2	CCOC(=O)C1(CCN(CC1)C)c1ccccc1	0.01	0.0
Compound_3	COCC(=O)O	0.96	1.0
Compound_4	CCCC(C1(CC=C)C(=O)NC(=S)NC1=O)C	0.18	0.0
Compound_5	Oc1ccc2c(c1)[C@@]13CCCC[C@@H]3[C@H](C2)N(CC1)C	0.17	0.0
Compound_6	OS(=O)(=O)c1ccccc1	0.45	0.0
Compound_7	SC(=S)N(Cc1ccccc1)Cc1ccccc1	0.26	0.0
Compound_8	C[C@@H](N(CC#C)C)Cc1ccccc1	0.0	0.0
Compound_9	CC1CC(OC(=O)c2ccccc2O)CC(C1)(C)C	0.8	1.0
Compound_10	CCC(C#CC(CC)(O)C)(O)C	0.72	1.0
Compound_11	OCCSCCO	0.94	1.0
Compound_12	CCCOP(=O)(Oc1ccc(cc1)SC)OCCC	0.89	1.0
Compound_13	FC(C(C(F)(F)C)(F)F)(CCSSCCC(C(C(F)(F)C)(F)F)(F)F)F	0.93	1.0
Compound_14	OC1C(O)C(OC1n1ccc(=O)[nH]c1=O)COP(=O)(O)O	0.02	0.0
Compound_15	COc1ccccc1NC(=O)C(C(=O)C)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1OC)C(=O)C	0.51	1.0
Compound_16	COC(=O)C(c1ccc(cc1)CCCCON1CCC(CC1)C(c1ccc(cc1)O)c1ccccc1)(C)C	0.46	0.0
Compound_17	CCC(c1ccccc1)C(=O)OCCOCCN(CC)CC	0.19	0.0
Compound_18	CCCCCCCCCCCCCCN	0.8	1.0
Compound_19	CCCCCCOc1ccc(c(c1)O)c1nc(nc(n1)c1ccccc1)c1ccccc1	0.53	1.0
Compound_20	ClC(C(c1ccccc1Cl)c1ccc(cc1)Cl)Cl	0.96	1.0
Compound_21	CCCCC(OCCCC)(OCCCC)OCCCC	0.93	1.0
Compound_22	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.93	1.0
Compound_23	COC(=O)C[C@H]1[C@@]2(C)[C@@H](OC(=O)C(=CC)C)C[C@H]([C@@]3([C@@H]2[C@H]([C@@H]2[C@@]1(C)C1=C(C)[C@@H](C[C@H]1O2)c1ccoc1)OC3)C)OC(=O)C	0.38	0.0
Compound_24	O=c1[nH]c(=O)[nH]c(=O)[nH]1	0.03	0.0
Compound_25	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=O)OOCCCC	0.78	1.0
Compound_26	CCC(N(=O)=O)CN1CCOCC1	0.15	0.0
Compound_27	OCC#CCO	0.9	1.0
Compound_28	CCCCCCCCCCCCCCCCCCN	0.8	1.0
Compound_29	CCc1cc(CC)c(c(c1N)C)N	0.45	0.0
Compound_30	ClCC(OP(=O)(OC(CCl)C)OC(CCl)C)C	0.98	1.0
Compound_31	CC1(OCCO1)C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC1(C2)OCCO1	0.36	0.0
Compound_32	OC(COc1ccc(c2c1cccc2)O)CNC(C)C	0.01	0.0
Compound_33	CCOC(=O)CC(c1ccccc1)N	0.53	1.0
Compound_34	CC1CCC2C31CCC(C(C3)C2(C)C)(C)O	0.14	0.0
Compound_35	CC1(CC)N(Cl)C(=O)N(C1=O)Cl	0.69	1.0
Compound_36	O=CC(CN1CCOCC1)(C)C	0.07	0.0
Compound_37	Nc1ccc(c(c1)N)O	0.94	1.0
Compound_38	ClC(C(=O)O)COCc1ccccc1	0.57	1.0
Compound_39	COc1cc(O)c(cc1S(=O)(=O)O)C(=O)c1ccccc1	0.71	1.0
Compound_40	O=C=Nc1cccc(c1)C(F)(F)F	0.15	0.0
Compound_41	O=C(c1ccc(c(c1)C(=O)N)O)CN(Cc1ccccc1)Cc1ccccc1	0.01	0.0
Compound_42	OCCC#N	0.92	1.0
Compound_43	COc1cc(cc(c1O)OC)[C@H]1[C@H]2C(=O)OC[C@@H]2[C@@H](c2c1cc1OCOc1c2)O[C@@H]1O[C@@H]2CO[C@H](O[C@H]2[C@@H]([C@H]1O)O)C	0.05	0.0
Compound_44	CCOc1ccc2c(c1)C(=CC(N2)(C)C)C	0.95	1.0
Compound_45	CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.6	1.0
Compound_46	CN(CCCN(CC(O)C)CC(O)C)C	0.11	0.0
Compound_47	O=C(Oc1ccc(cc1)N(=O)=O)OCc1cncs1	0.72	1.0
Compound_48	O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2	0.0	0.0
Compound_49	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC(C(=O)Nc1ccccc1)C(=O)C	0.26	0.0
Compound_50	CCN(CC)O	0.9	1.0
Compound_51	Clc1cnc(c(c1Cl)Cl)Cl	0.99	1.0
Compound_52	OCC[N](CCCN(S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CCCS(=O)(=O)O)(C)C	0.36	0.0
Compound_53	O=C1CCC2(C(C1)CCC1C2CCC2(C1CC=C2)C)C	0.93	1.0
Compound_54	COc1ncnc(c1)NS(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_55	Brc1cc(Cl)c2c(c1)C(=O)C(=c1oc(=O)c3c([nH]1)c(Br)cc(c3)Br)N2	0.15	0.0
Compound_56	COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2	0.0	0.0
Compound_57	Oc1ccc(cc1)C1(CC(C)CC(C1)(C)C)c1ccc(c(c1)O)O	0.99	1.0
Compound_58	CC1(C)CC2(c3c1cc(O)c(c3)O)CC(c1c2cc(O)c(c1)O)(C)C	0.98	1.0
Compound_59	CCCCOC(=O)C=CC(=O)OCCCC	0.79	1.0
Compound_60	CCCCC(COC(=O)c1cc(Br)c(c(c1Br)Br)Br)CC	0.99	1.0
Compound_61	CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1	0.35	0.0
Compound_62	CN1COCN(C1=N)Cc1cnc(s1)Cl	0.08	0.0
Compound_63	O=CCC(CC(C)(C)C)C	0.92	1.0
Compound_64	O=C(Nc1ccc(cc1C)C)CC(=O)C	0.31	0.0
Compound_65	CCOC(=O)C(=O)OCC	0.71	1.0
Compound_66	CCOC(=O)c1ccccc1S(=O)(=O)N=C=O	0.82	1.0
Compound_67	COc1c(OC)cccc1OC	0.84	1.0
Compound_68	COc1c(I)cc(cc1C(C)(C)C)n1ccc(=O)[nH]c1=O	0.08	0.0
Compound_69	CCCc1c2oc(cc(=O)c2cc2c1n(CC)c(cc2=O)C(=O)O)C(=O)O	0.05	0.0
Compound_70	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(cc1)c1ccc(cc1)OP(=O)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_71	CCCC[N+](CCCC)(CCCC)C	0.56	1.0
Compound_72	FCSC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F	0.3	0.0
Compound_73	COCCOC(=O)C(=C)C#N	0.96	1.0
Compound_74	CC1=C(C)C(c2c1cccc2)C	0.65	1.0
Compound_75	OC(=O)C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	1.0	1.0
Compound_76	OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_77	Nc1cnn(c(=O)c1Cl)c1ccc(cc1)C(F)(F)F	0.05	0.0
Compound_78	CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1	0.69	1.0
Compound_79	OC[C@H]1NC[C@@H]([C@H]([C@@H]1O)O)O	0.0	0.0
Compound_80	FC[C@H]([C@@H](c1ccc(cc1)S(=O)(=O)C)O)NC(=O)C(Cl)Cl	0.01	0.0
Compound_81	NC(=O)C=C	0.88	1.0
Compound_82	CC(c1ccc(cc1)c1ccc(cc1)C(C)C)C	0.99	1.0
Compound_83	CCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(nc(n2)N(CC)CC)Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)nc(n1)Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)CC	0.36	0.0
Compound_84	Oc1c(cccc1c1ccccc1)c1ccccc1	0.98	1.0
Compound_85	Clc1ccc2c(c1)C(=NC(C(=N2)O)O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)c1ccccc1	0.02	0.0
Compound_86	N#Cc1ccccc1Cl	0.92	1.0
Compound_87	COC(=O)NS(=O)(=O)c1ccc(cc1)N	0.13	0.0
Compound_88	COc1c(Br)cc(c(c1Br)C)N(=O)=O	0.97	1.0
Compound_89	CCCCCC=CCC=CCC=CCCCCC(=O)O	0.6	1.0
Compound_90	CCc1c(Cl)cc(c(c1Cl)[O-])N(=O)=O	0.94	1.0
Compound_91	COP(=S)(Oc1cc(Cl)c(cc1Cl)I)OC	0.86	1.0
Compound_92	OCC(COCC(CO)O)O	0.4	0.0
Compound_93	ClC(=O)C(Cl)(Cl)Cl	0.97	1.0
Compound_94	CC[N+](CCOC(=O)C(c1ccccc1)(c1ccccc1)O)(CC)C	0.01	0.0
Compound_95	Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br	1.0	1.0
Compound_96	O=C1C=CCCC1(N)c1ccccc1Cl	0.1	0.0
Compound_97	Clc1ccc(c2c1cccn2)O	0.87	1.0
Compound_98	CCCCN(C=O)CCCC	0.86	1.0
Compound_99	C1CNNCCO1	0.15	0.0
Compound_100	CCOC(=O)C(Cl)(Cl)Cl	0.98	1.0
Compound_101	CN1C(=O)CN=C(c2c1ccc(c2)N(=O)=O)c1ccccc1	0.02	0.0
Compound_102	O=C(C(=C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_103	COP(=O)(OC(C(Br)(Cl)Cl)Br)OC	0.93	1.0
Compound_104	C=CC(=O)OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.61	1.0
Compound_105	Cc1ccc(c(c1)N(=O)=O)N(=O)=O	0.97	1.0
Compound_106	CCCCCCCCCc1cc(C)cc(c1O)Cc1cc(C)cc(c1O)CCCCCCCCC	0.45	0.0
Compound_107	COc1ccc(cc1)Cn1c(=O)c2ccc3c4c2c(c1=O)ccc4c1c2c3ccc3c2c(cc1)c(=O)n(c3=O)Cc1ccc(cc1)OC	0.29	0.0
Compound_108	Clc1cccc(c1Nc1ccccc1)Cl	0.98	1.0
Compound_109	BrCC1CCC1	0.85	1.0
Compound_110	CCCCP(CCCC)CCCC	0.93	1.0
Compound_111	Clc1ccc(c(c1)C)C	0.9	1.0
Compound_112	Cc1cc(C)[nH]c(=O)n1	0.12	0.0
Compound_113	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC	0.02	0.0
Compound_114	CC(=O)c1cn(nc1I)C(C)C	0.94	1.0
Compound_115	COC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.76	1.0
Compound_116	CCCCc1c(=O)nc([nH]c1C)NCC	0.07	0.0
Compound_117	CCCCCCCC=O	0.96	1.0
Compound_118	Cc1ccccc1N1CCN(CC1)CCc1nnc2n1CCCC2	0.0	0.0
Compound_119	CCCCCC[C@H](CC=CCCCCCCCC(=O)O)O	0.12	0.0
Compound_120	OC(c1cc(Cl)c(c(c1)Cl)N)CNC(C)(C)C	0.0	0.0
Compound_121	CCCOC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.72	1.0
Compound_122	CCCCCCCCCCCC	1.0	1.0
Compound_123	COc1cc(c(cc1N=NC(C(=O)Nc1cc(OC)c(cc1OC)Cl)C(=O)C)OC)S(=O)(=O)Nc1ccccc1	0.54	1.0
Compound_124	COc1c(OC)ccc2c1c[n+]1CCc3c(c1c2)cc1c(c3)OCO1	0.17	0.0
Compound_125	COc1cc(C=CC(=O)C=Cc2ccc(c(c2)OC)OC)ccc1OC	0.94	1.0
Compound_126	NCCCCN	0.45	0.0
Compound_127	CC(=O)CCC1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	0.03	0.0
Compound_128	CCCCCCCCCCCCCCCC(C(=O)O)C	0.96	1.0
Compound_129	C=CCOc1c(Br)cc(cc1Br)Br	0.95	1.0
Compound_130	Brc1c(OCCOc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.96	1.0
Compound_131	CC(CCC(O)(C)C)(O)C	0.28	0.0
Compound_132	CCCS(=O)(=O)c1ccc2c(c1)[nH]c(n2)N=C(OC)O	0.07	0.0
Compound_133	OC1CCC(CC1)c1cccc(c1)C1CCCCC1	0.85	1.0
Compound_134	C=CS(=O)(=O)CC(=O)NCCCNC(=O)CS(=O)(=O)C=C	0.09	0.0
Compound_135	CC(=C)c1ccccc1	0.99	1.0
Compound_136	O=S(=O)(n1cccc1)c1ccccc1	0.93	1.0
Compound_137	CCN1CCN(C(=O)C1=O)C(=O)N[C@@H](C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)c1ccccc1	0.0	0.0
Compound_138	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.13	0.0
Compound_139	O=CC(=CCOC(=O)C)C	0.7	1.0
Compound_140	CN1CCC(=C2c3ccccc3CC(=O)c3c2ccs3)CC1	0.0	0.0
Compound_141	OCC(=O)O	0.04	0.0
Compound_142	O=C1CC[C@@]2(C(=C1)C=C[C@@H]1[C@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.05	0.0
Compound_143	CCCCCCCCCCCC(=O)Nc1ccc(c2c1C(=O)c1ccccc1C2=O)c1ccc(c2c1C(=O)c1ccccc1C2=O)NC(=O)CCCCCCCCCCC	0.09	0.0
Compound_144	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F	0.62	1.0
Compound_145	Nc1cc(Cl)c(cc1S(=O)(=O)O)Cl	0.73	1.0
Compound_146	FC1(F)C(F)(F)C(C1(F)F)(F)F	0.83	1.0
Compound_147	OC(=O)c1ccccc1C	0.68	1.0
Compound_148	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	0.03	0.0
Compound_149	OCC(COc1cc(C)c(c(c1)Br)Br)O	0.65	1.0
Compound_150	CCc1cc(Cl)cc2c1oc1c2c(Cl)cc(c1)Cl	0.99	1.0
Compound_151	Clc1ccc2c(c1)n[nH]n2	0.95	1.0
Compound_152	O=CCC(CCOC(=O)C)C	0.75	1.0
Compound_153	O=N(=O)c1cccc(c1O)c1ccccc1	0.98	1.0
Compound_154	CCOc1ccc2c(c1C(=O)NC1C(=O)N3C1SC(C3C(=O)O)(C)C)cccc2	0.01	0.0
Compound_155	IC(C(=O)N)I	0.91	1.0
Compound_156	COc1ccc(cc1)C(N)C	0.91	1.0
Compound_157	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CC[C@@H]1O)C	0.01	0.0
Compound_158	N=C(c1ccccc1)c1ccccc1	0.35	0.0
Compound_159	CCCCCCO	0.97	1.0
Compound_160	CC(C(C(=O)Nc1cc(Cl)cc(c1)Cl)(O)C)C(=O)O	0.34	0.0
Compound_161	CCC(c1ccc(cc1)O)(c1ccc(cc1)O)CC	1.0	1.0
Compound_162	CC(=O)NCO	0.73	1.0
Compound_163	Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F	0.69	1.0
Compound_164	COc1ccc(cc1Br)Br	0.99	1.0
Compound_165	CCCCn1nnc(n1)c1c(C#N)c(N)c2c(c1N)C(=O)c1c(C2=O)cccc1	0.14	0.0
Compound_166	CCOCC(OCC)C	0.93	1.0
Compound_167	O=C(CS(=O)(=O)O)Nc1c(C)cccc1C	0.15	0.0
Compound_168	CCC(=O)C=CC1=C(C)CCCC1(C)C	0.94	1.0
Compound_169	O=C1NOCC1N=Cc1ccc(cc1)C=NC1CONC1=O	0.01	0.0
Compound_170	CN(CCc1ccccc1)CCc1ccccc1	0.06	0.0
Compound_171	COCC(=O)N(c1c(C)cccc1C)C(C(=O)O)C	0.62	1.0
Compound_172	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Cl)Cl	0.97	1.0
Compound_173	CC(=O)Nc1ccc(cc1)C=NNC(=S)N	0.63	1.0
Compound_174	COc1cc(ccc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O	0.85	1.0
Compound_175	O=C1N(CCN2C(=O)c3c(C2=O)c(Br)c(c(c3Br)Br)Br)C(=O)c2c1c(Br)c(c(c2Br)Br)Br	0.12	0.0
Compound_176	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C)C	0.94	1.0
Compound_177	c1ccc2c(c1)nc1c(c2)cccc1	1.0	1.0
Compound_178	c1ccc2c(c1)c1ccc3c(c1C2)cccc3	1.0	1.0
Compound_179	O=CN(C(=C(SC(=O)c1ccccc1)CCOP(=O)(O)O)C)Cc1cnc(nc1N)C	0.0	0.0
Compound_180	CCCCCCCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCCCCC)C	0.85	1.0
Compound_181	Clc1cc2Oc3cc(Br)c(cc3Oc2cc1Cl)Cl	1.0	1.0
Compound_182	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.61	1.0
Compound_183	CC[N+]1(C)CCCCC1	0.33	0.0
Compound_184	O=CCC(c1cccc(c1)C(C)C)C	0.9	1.0
Compound_185	N1CCN(CC1)Cc1ccccc1	0.04	0.0
Compound_186	CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1	0.93	1.0
Compound_187	O=N(=O)c1ccccc1N(=O)=O	0.99	1.0
Compound_188	Oc1ccc(cc1)c1c(Cl)cc(cc1Cl)Cl	0.99	1.0
Compound_189	Oc1ccc(cc1)SCCOCOCCSc1ccc(cc1)O	0.93	1.0
Compound_190	Oc1ccc2c(c1O)oc(cc2=O)c1ccccc1	0.97	1.0
Compound_191	Clc1cc(C)c2c(c1)c1cc(Cl)c(cc1o2)Cl	1.0	1.0
Compound_192	CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl	0.94	1.0
Compound_193	CNCCC=C1c2ccccc2OCc2c1cccc2	0.45	0.0
Compound_194	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@]2(F)[C@@H](O)C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)C(C)(C)C)C)C)C	0.02	0.0
Compound_195	NCCC[C@@H](CC(=O)N[C@H]1CNC(=O)[C@@H](NC(=O)C(=CNC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CO)CO)[C@H]1C[C@H](O)N=C(N1)N)N	0.0	0.0
Compound_196	CC[C@@H]([C@@H](C(=O)O)N)C	0.02	0.0
Compound_197	CCCCCCc1ccc(cc1O)O	0.97	1.0
Compound_198	CNC1Cc2ccccc2N(c2c1cccc2)C	0.01	0.0
Compound_199	BrCC1=C(C(=O)OC(C)(C)C)N2C(S(=O)C1)C(C2=O)NC(=O)Cc1ccccc1	0.19	0.0
Compound_200	CCCCCCCCC=CCCCCCCCC#N	0.99	1.0
Compound_201	CN1CCCC(C1)CC1c2ccccc2Sc2c1cccc2	0.0	0.0
Compound_202	OC(=O)c1ccc2c3c1c(ccc3c1c3c2ccc2c3c(cc1)c(=O)[nH]c2=O)C(=O)O	0.22	0.0
Compound_203	CCCCCCCCC(=O)O	0.86	1.0
Compound_204	CCOP(=S)(SCS(=O)CC)OCC	0.93	1.0
Compound_205	COc1cc(C=O)ccc1O	0.93	1.0
Compound_206	NO	0.72	1.0
Compound_207	OCC(=O)N(c1c(C)cccc1C)CCSCC(C(=O)O)O	0.02	0.0
Compound_208	NC1=NCC(O1)c1ccc(cc1)Cl	0.1	0.0
Compound_209	COc1cc2c(cc1O)CCNC12CS[C@@H]2c3c(OC(=O)C)c(C)c4c(c3[C@H](COC1=O)N1[C@@H]2C2N(C(C1O)Cc1c2c(O)c(c(c1)C)OC)C)OCO4	0.07	0.0
Compound_210	CC(=O)Nc1ccc(cc1c1ccc(c(c1)Cl)Cl)F	0.94	1.0
Compound_211	CCN(c1c(cc(c(c1N(=O)=O)N)C(F)(F)F)N(=O)=O)CC	0.37	0.0
Compound_212	Cc1cc(c(c(c1C)O)O)C(C)(C)C	1.0	1.0
Compound_213	O=C1CCc2c(N1)ccc(c2)OCCCCc1nnnn1C1CCCCC1	0.0	0.0
Compound_214	CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC	0.08	0.0
Compound_215	OCCNC(=O)C=C	0.48	0.0
Compound_216	CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O	0.09	0.0
Compound_217	CCCCCC1CCCC(=O)O1	0.96	1.0
Compound_218	OCC(CNC(=O)c1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)NC(=O)C)I)O	0.02	0.0
Compound_219	Nc1ccc(c(c1)N)N=Nc1ccc(cc1)S(=O)(=O)N	0.13	0.0
Compound_220	Oc1c([nH]c2c1cccc2)c1[nH]c2c(c1O)cccc2	0.75	1.0
Compound_221	CCC1(C(=O)NC(=O)NC1=O)C1=CCCCCC1	0.03	0.0
Compound_222	Nc1ccc(cc1)S(=O)(=O)Nc1cc(nn1c1ccccc1)C	0.09	0.0
Compound_223	COC(=O)C=C(N)C	0.88	1.0
Compound_224	CCCCCCCCCCCCCCCC(=O)OC(COP(=O)(OCCNC(=O)C(NC(=O)CCC(C(=O)N)NC(=O)C(NC(=O)C(OC(C(C(CO)O)O)C(NC(=O)C)C=O)C)C)C)O)COC(=O)CCCCCCCCCCCCCCC	0.06	0.0
Compound_225	OCCCOc1ccccc1	0.73	1.0
Compound_226	OCc1ccccc1	0.08	0.0
Compound_227	Fc1ccc(cc1)Cc1ccc(cc1)F	0.91	1.0
Compound_228	CC(COC(C)(C)C)C	0.89	1.0
Compound_229	COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC	0.7	1.0
Compound_230	O=c1[nH]nc2n1cccc2	0.01	0.0
Compound_231	C=CC(=O)OCC1CC2CC1C1C2C(CC1)COC(=O)C=C	0.93	1.0
Compound_232	C=CC=O	0.98	1.0
Compound_233	c1ccccc1	0.99	1.0
Compound_234	CCC(OC(=O)c1ccccc1)(CN(C)C)CN(C)C	0.01	0.0
Compound_235	SC[C@@H](C(=O)O)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)N	0.01	0.0
Compound_236	O=CNC(C(Cl)(Cl)Cl)N1CCN(CC1)C(C(Cl)(Cl)Cl)NC=O	0.01	0.0
Compound_237	BrCC(C(C)(C)C)Br	0.96	1.0
Compound_238	C[CH]O	0.99	1.0
Compound_239	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)C	0.99	1.0
Compound_240	OC(=O)CCS	0.24	0.0
Compound_241	O=C1NC(=O)C(N1C)(C)C	0.44	0.0
Compound_242	Fc1ccc(cc1)C(=O)c1ccccc1F	0.96	1.0
Compound_243	CNCCCC12CCC(c3c1cccc3)c1c2cccc1	0.06	0.0
Compound_244	Clc1ccc(c(c1)Cl)C1=C(O)C2(OC1=O)CCCCC2	0.48	0.0
Compound_245	C=CC(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_246	CN(C1C(=O)C(=C(C2(C1CC(CC2=O)C1(C)OC(=O)c2c1c(Cl)ccc2O)O)O)C(=O)N)C	0.12	0.0
Compound_247	Cc1ccc(c(c1)N)N	0.8	1.0
Compound_248	Clc1cccc(c1N)Cl	0.97	1.0
Compound_249	CC(=CC(C)(C)C)CC(C)(C)C	0.84	1.0
Compound_250	CC(Oc1cc(N(=O)=O)c(cc1Cl)Cl)C	0.94	1.0
Compound_251	COC(=O)C1=CO[C@H]([C@@H]2[C@@H]1C[C@@H]1N(C2)CCc2c1[nH]c1c2cccc1)C	0.0	0.0
Compound_252	CCCCC(COC(=O)C(=C)C)CC	0.99	1.0
Compound_253	CCN	0.62	1.0
Compound_254	CN1CCC(CC1)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_255	CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=CCCCCCCCC	0.88	1.0
Compound_256	Clc1ccc(cc1)Nc1ncnc(n1)N	0.97	1.0
Compound_257	OC(=O)C(c1ccc2c(c1)Cc1c(O2)nccc1)C	0.07	0.0
Compound_258	CCCN(c1ccc(c(c1)NC(=O)CC)N=Nc1c(C#N)cc(cc1N(=O)=O)N(=O)=O)CCC	0.23	0.0
Compound_259	CCC(c1ccccc1OC(=O)NC)C	0.93	1.0
Compound_260	COc1cc(I)c(cc1CC(N)C)OC	0.17	0.0
Compound_261	CCCCOC(=O)C(CC(=O)OCCCC)(CC(=O)OCCCC)O	0.41	0.0
Compound_262	NC(=S)Nc1ccccc1	0.87	1.0
Compound_263	O=C1N=C(N(C1)C)N	0.02	0.0
Compound_264	Cc1ncc(nc1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	0.01	0.0
Compound_265	COC(=O)CC(C(=O)c1ccc(c(c1)N(=O)=O)NC(=O)c1ccc(cc1)OC)C	0.83	1.0
Compound_266	CCN(C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC	0.26	0.0
Compound_267	CCN(CCCNc1nc(Nc2ccc(cc2)N=NC(C(=O)Nc2ccc3c(c2)[nH]c(=O)[nH]3)C(=O)C)nc(n1)NCCCN(CC)CC)CC	0.03	0.0
Compound_268	NC(c1ccc(cc1)Cl)C(=O)N	0.33	0.0
Compound_269	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.98	1.0
Compound_270	CCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O	0.11	0.0
Compound_271	CC(=CC)C(=O)O	0.36	0.0
Compound_272	OCCOCCOC(=O)c1ccccc1Nc1cccc(c1)C(F)(F)F	0.01	0.0
Compound_273	OCCNc1ccc(cc1N(=O)=O)C	0.45	0.0
Compound_274	CC(S)C	0.95	1.0
Compound_275	CCC(Cc1ccc2c(c1)OCO2)N	0.87	1.0
Compound_276	OC[C@H]1O[C@@H](Oc2cccc3c2C(=O)c2c([C@@H]3[C@H]3c4cc(cc(c4C(=O)c4c3cccc4O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)O)C(=O)O)cc(cc2O)C(=O)O)[C@@H]([C@H]([C@@H]1O)O)O	0.27	0.0
Compound_277	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.0	0.0
Compound_278	CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)c1ccccc1C(=O)O	0.26	0.0
Compound_279	Cc1onc(c1c1ccc(cc1)S(=O)(=O)N)c1ccccc1	0.01	0.0
Compound_280	CN(CCOC(=O)C(C1(O)CCCC1)c1ccccc1)C	0.01	0.0
Compound_281	OCCOCCOCCOCCO	0.98	1.0
Compound_282	OCC(C(=O)NNCc1ccc(c(c1O)O)O)N	0.03	0.0
Compound_283	CCCCC(=O)NCc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.11	0.0
Compound_284	NCCC[C@@H](CC(=O)NC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](N)CNC(=O)[C@@H](NC(=O)C(=CNC(=O)N)NC1=O)[C@H]1CCN=C(N1)N)N	0.0	0.0
Compound_285	OC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.62	1.0
Compound_286	CN(CC(c1ccccc1)c1ccccc1)C	0.0	0.0
Compound_287	CCC(=O)Cl	0.99	1.0
Compound_288	NCc1ccccc1	0.8	1.0
Compound_289	CN(NC(=O)CCC(=O)O)C	0.91	1.0
Compound_290	CCOCC(O)C	0.96	1.0
Compound_291	CON	0.82	1.0
Compound_292	CN(C(=O)Cl)C	0.86	1.0
Compound_293	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)O	0.09	0.0
Compound_294	Cc1cc(C)c(c(c1)C)C	0.92	1.0
Compound_295	CCN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)CC	0.0	0.0
Compound_296	COc1cc(N)cn[n+]1c1ccccc1	0.29	0.0
Compound_297	CCCCCCCCCCCCCN(CC(O)C)CC(O)C	0.33	0.0
Compound_298	OC(=O)CCC(=O)OCC(=O)C1(O)CCC2C1(C)CC(O)C1C2CC(C2=CC(=O)C=CC12C)C	0.06	0.0
Compound_299	CCOC(=O)CCC(C(=O)O)N	0.02	0.0
Compound_300	O=N(=O)c1cc(ccc1O)c1ccccc1	0.99	1.0
Compound_301	CCCCCCCCC(COc1ccc(cc1)S(=O)(=O)C(C(=O)Cl)CC)CCCCCC	0.88	1.0
Compound_302	Oc1c(Br)cc2c(c1Br)Oc1c(C32OC(=O)c2c3c(Cl)c(Cl)c(c2Cl)Cl)cc(c(c1Br)O)Br	0.97	1.0
Compound_303	C=CCOc1ccc(cc1)C(=O)O	0.95	1.0
Compound_304	COC(=O)CSP(=S)(OC)OC	0.82	1.0
Compound_305	CCc1ccc(cc1)CCc1cccc(c1O)O	0.92	1.0
Compound_306	CC(CN1CN(CC(O)C)CN(C1)CC(O)C)O	0.06	0.0
Compound_307	CC(C(=O)C(=Cc1ccccc1)C(=O)Nc1ccccc1)C	0.9	1.0
Compound_308	Clc1cc(Cc2cc(Cl)cc(c2O)Br)c(c(c1)Br)O	0.93	1.0
Compound_309	O=C1OC(=O)C2(C1CCCC2)C	0.53	1.0
Compound_310	Clc1ccc(c(c1)Cl)C(=O)OOC(=O)c1ccc(cc1Cl)Cl	0.67	1.0
Compound_311	O=c1[nH]c2c([nH]1)cc(c(c2)N)C	0.05	0.0
Compound_312	CCCCC(c1ccc(cc1)O)CCC	0.08	0.0
Compound_313	OC(=O)c1ccc2c(c1)scn2	0.72	1.0
Compound_314	N#Cc1cc(I)c(c(c1)I)O	0.36	0.0
Compound_315	CCCCCCCCCCCCCCCC(=O)OC(C)C	0.91	1.0
Compound_316	Oc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O	0.99	1.0
Compound_317	COC(=O)N1CC[C@@H]2[C@H]1CCCC2=O	0.1	0.0
Compound_318	OCC(C(CCCC(CCCC(CCCC(C)C)C)C)(O)C)O	0.49	0.0
Compound_319	Clc1ccc(cc1)c1ccccc1	0.96	1.0
Compound_320	OCCN(S(=O)(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)C	0.46	0.0
Compound_321	NCCOc1ccccc1OC	0.25	0.0
Compound_322	CCCCCCCCCCCCOC(=O)CCCCCCCCCCC	0.95	1.0
Compound_323	O=C=NS(=O)(=O)c1ccc(cc1)C	0.47	0.0
Compound_324	C=CCOCC(CS(=O)(=O)O)O	0.06	0.0
Compound_325	Oc1ccc(cc1)C1(C(=O)O)c2ccccc2c2c1cccc2	0.95	1.0
Compound_326	ClCC(Cl)C	0.95	1.0
Compound_327	OC(=O)c1cc(cc(c1)S(=O)(=O)O)C(=O)O	0.22	0.0
Compound_328	CCCCN(C(=O)c1ccc2c(c1)C(=O)C(=c1[nH]c3ccc(cc3cc1O)C(C)C)C2=O)CCCC	0.07	0.0
Compound_329	CNc1ccc(cc1N(=O)=O)C(=O)[O-]	0.78	1.0
Compound_330	CN(CCN(c1ccccc1)Cc1cccs1)C	0.03	0.0
Compound_331	CCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C	0.99	1.0
Compound_332	CCCCC(C(=O)OC(COC(=O)C(CCCC)CC)COC(=O)C(CCCC)CC)CC	0.06	0.0
Compound_333	CCC(Nc1ccc(cc1)N)CC(CC)C	0.34	0.0
Compound_334	ClCC(=O)c1ccc(cc1)NS(=O)(=O)C	0.89	1.0
Compound_335	O=C(N(c1c(C)cccc1C)CC(=O)O)CS(=O)(=O)O	0.05	0.0
Compound_336	OC(=O)c1ccccc1N	0.06	0.0
Compound_337	C[C@H](Cc1c2occc2c(c2c1cco2)Br)N	0.46	0.0
Compound_338	CCOC(=O)c1ccccc1C(=O)OCC	0.12	0.0
Compound_339	CC(C(=O)O)(CCl)O	0.71	1.0
Compound_340	COCCCN1C[C@H](NCC)c2c(S1(=O)=O)sc(c2)S(=O)(=O)N	0.02	0.0
Compound_341	O=Nc1c(N)nc(nc1N)N	0.2	0.0
Compound_342	CC(=O)Oc1sc2c(c1)CN(CC2)C(c1ccccc1F)C(=O)C1CC1	0.01	0.0
Compound_343	COCC(N)C	0.55	1.0
Compound_344	COc1ccc2c(c1)CCCC2=O	0.97	1.0
Compound_345	Nc1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)O	0.98	1.0
Compound_346	Oc1ccc2c(c1)C=Cc1c(N2C(=O)N)cccc1	0.05	0.0
Compound_347	CCOP(=S)(SCSC(C)(C)C)OCC	0.99	1.0
Compound_348	OC(=O)C(c1cc(Br)c(c(c1)Br)O)(C)C	0.88	1.0
Compound_349	N#CC(Cl)(Cl)Cl	0.92	1.0
Compound_350	Clc1ccc(c(c1)C(=O)O)O	0.36	0.0
Compound_351	CCOC(=O)CC(=O)c1cc(F)c(c(c1F)F)F	0.83	1.0
Compound_352	Nc1cccc(c1)C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O	0.04	0.0
Compound_353	CC(COC(=O)C(C)C)C	0.92	1.0
Compound_354	COCCOc1cnc(nc1)NS(=O)(=O)c1ccccc1	0.08	0.0
Compound_355	OC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_356	[O-]C(=O)[C@@H]([C@@H](C(=O)O)O)O	0.01	0.0
Compound_357	CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1	0.01	0.0
Compound_358	OCC1OC(C(C1O)O)n1cnc2c1[nH]c(N)nc2=S	0.01	0.0
Compound_359	O=C(Nc1cnns1)Nc1ccccc1	0.86	1.0
Compound_360	CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC	0.15	0.0
Compound_361	N#CCc1ccccc1	0.96	1.0
Compound_362	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](C)CC2=C1CCC(=O)C2	0.03	0.0
Compound_363	CC(CC(CC(C)(C)C)(C)C)CC(C)(C)C	0.99	1.0
Compound_364	OC[C@H]1O[C@@H](Oc2cc3ccc(=O)oc3cc2O)[C@@H]([C@H]([C@@H]1O)O)O	0.43	0.0
Compound_365	CCCCCCCCCCC(COC(=O)CCCCCCCC(=O)OCC(CCCCCCCCCC)CCCCCCCC)CCCCCCCC	0.11	0.0
Compound_366	CC(=O)C(C(=O)Nc1ccccc1)N=Nc1ccc(cc1)C(=O)O	0.07	0.0
Compound_367	CCC(=O)c1ccccc1	0.9	1.0
Compound_368	COC1=C[C@@H](C)[C@H]2[C@@](C1=O)(C)[C@H]1C(=O)C(=C([C@H]3[C@@]1([C@@H](C2)OC(=O)C3)C)C)OC	0.28	0.0
Compound_369	Oc1ccccc1C(=O)Oc1ccccc1C(=O)O	0.12	0.0
Compound_370	COC(=O)CC1CCCCC1	0.95	1.0
Compound_371	OC(COc1ccc(cc1)COCCOC(C)C)CNC(C)C	0.0	0.0
Compound_372	CCCCCCCCCCCC(=O)OC=C	0.97	1.0
Compound_373	OC(=O)CN(C(=N)N)C	0.02	0.0
Compound_374	O=C1CCCCCN1C(=O)Nc1ccc(cc1)Cc1ccc(cc1)NC(=O)N1CCCCCC1=O	0.01	0.0
Compound_375	CCCCCCCC1CCCC(=O)O1	0.97	1.0
Compound_376	O=Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_377	CN(CCCNC(=O)N)C	0.16	0.0
Compound_378	Nc1ccc2c(c1)c(O)cc(c2)S(=O)(=O)O	0.98	1.0
Compound_379	NC(=O)Nc1cc(ccc1O)C(CNC(C)(C)C)O	0.01	0.0
Compound_380	CC(CC(=O)CC(C)C)C	0.87	1.0
Compound_381	CC(=C)C(=O)OC(C)(C)C	0.63	1.0
Compound_382	OCCN(S(=O)(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC	0.43	0.0
Compound_383	N#CC1=C(N)CCC1	0.08	0.0
Compound_384	O=C(C(c1ccccc1)(c1ccccc1)O)OC1C[N+]2(C)CCC1CC2	0.01	0.0
Compound_385	C=CC(=O)OCC(OCCOCC(COCCOC(COC(=O)C=C)C)(COCCOCC(OC(=O)C=C)C)CC)C	0.88	1.0
Compound_386	Cn1cnc2c1c(=O)[nH]c(=O)n2C	0.01	0.0
Compound_387	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C(C(=O)CC[C@]12C)Cl	0.95	1.0
Compound_388	CN(CC(CC1c2ccccc2CCc2c1cccc2)C)C	0.0	0.0
Compound_389	OC1CC2CCC(C1)N2C(C)C	0.02	0.0
Compound_390	CC=C(C(=CC)c1ccc(cc1)O)c1ccc(cc1)O	0.99	1.0
Compound_391	CNCCCc1nc2c([nH]1)cccc2	0.07	0.0
Compound_392	CCCCC(COC(=O)OCC(CCCC)CC)CC	0.98	1.0
Compound_393	CCCCCCCCCCCCCCCC	1.0	1.0
Compound_394	CC(=O)CC(=O)N(C)C	0.58	1.0
Compound_395	CC(CCCCCCCOC(=O)CCCCCCCC(=O)OCCCCCCCC(C)C)C	0.66	1.0
Compound_396	Oc1ccc(cc1)F	0.99	1.0
Compound_397	Clc1cnc(c(c1)Cl)Cl	1.0	1.0
Compound_398	ClCCN(c1ccc(cc1)CCCC(=O)O)CCCl	0.01	0.0
Compound_399	CCOc1nc(NC)nc(n1)N	0.74	1.0
Compound_400	OCc1cccnc1N1CCN(CC1c1ccccc1)C	0.02	0.0
Compound_401	O[C@H](C(C)(C)C)[C@H](n1ncnc1)Cc1ccc(cc1)Cl	0.98	1.0
Compound_402	PCC(CC(C)(C)C)C	0.91	1.0
Compound_403	Clc1c(O)cc(c(c1Cl)Cl)Cl	0.92	1.0
Compound_404	CN(C=C1C(=O)CN(C1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C	0.21	0.0
Compound_405	Clc1cc(c(c(c1F)O)O)C(F)(F)F	0.94	1.0
Compound_406	O=C1C=C2C=C[C@@H]3[C@@H]([C@]2([C@@H]2[C@H]1C2)C)CC[C@]1([C@H]3CC[C@]1(O)C(=O)C)C	0.38	0.0
Compound_407	OC(=O)C(Cl)(Cl)Cl	0.91	1.0
Compound_408	OC(=O)C(c1ccc(s1)C(=O)c1ccccc1)C	0.11	0.0
Compound_409	NCCNCCNCCNCCN	0.02	0.0
Compound_410	Cc1cncc(c1)CN1CCC(=C2c3ccc(cc3CCc3c2nccc3)Cl)CC1	0.0	0.0
Compound_411	Nc1ccc(c(c1)N)N=Nc1ccccc1	0.39	0.0
Compound_412	O=C(c1c[nH]c2c(c1=O)cccc2)Nc1cc(O)c(cc1C(C)(C)C)C(C)(C)C	0.06	0.0
Compound_413	Nc1cc(cc(c1)C(F)(F)F)n1cnc(c1)C	0.08	0.0
Compound_414	CC(OC(CO)C)COC(COC)C	0.92	1.0
Compound_415	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.0	0.0
Compound_416	Clc1ccc(c(c1)Cl)C(Cl)(Cl)Cl	0.8	1.0
Compound_417	Clc1cc2c(cc1Cl)oc1c2cc(Cl)c(c1)Cl	1.0	1.0
Compound_418	CCCCC(COC(=O)CC#N)CC	0.93	1.0
Compound_419	COc1ccc(cc1)C(=O)c1c(C)n(c2c1cccc2)CCN1CCOCC1	0.04	0.0
Compound_420	Brc1cc(CCc2cc(Br)c(c(c2Br)Br)Br)c(c(c1Br)Br)Br	0.95	1.0
Compound_421	OC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.36	0.0
Compound_422	Oc1ccc(c(c1)Cl)Cl	0.82	1.0
Compound_423	NCCCn1cncc1	0.19	0.0
Compound_424	CCOC1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.16	0.0
Compound_425	Clc1cc(Cl)c(cc1Cl)Cl	0.78	1.0
Compound_426	Brc1c(Br)c(Br)c(c(c1Br)Br)Br	0.96	1.0
Compound_427	CC(=O)N1CCOCC1	0.39	0.0
Compound_428	COc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.91	1.0
Compound_429	CC1=NN(C(=O)C1N=Nc1cc(Cl)c(cc1S(=O)(=O)[O-])C)c1cccc(c1)S(=O)(=O)[O-]	0.83	1.0
Compound_430	O=C(C(=NNc1cc(ccc1Cl)C(=O)O)C(=O)C)Nc1cc(C)c(cc1C)NC(=O)C(=NNc1cc(ccc1Cl)C(=O)O)C(=O)C	0.13	0.0
Compound_431	CC(c1cccc(c1c1ccccc1C(C)C)C(C)C)C	0.98	1.0
Compound_432	O=Cc1ccc(cc1)OCc1cccc(c1)F	0.93	1.0
Compound_433	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.97	1.0
Compound_434	COP(=O)(SC)N	0.71	1.0
Compound_435	CN(CC(SC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)C	0.03	0.0
Compound_436	ClCC[N+](C)(C)C	0.31	0.0
Compound_437	OCC1OC(C(C1OC1OC(CN)C(C(C1N)O)O)O)OC1C(O)C(N)CC(C1OC1OC(CN)C(C(C1N)O)O)N	0.0	0.0
Compound_438	COC(=O)CP(=O)(OC)OC	0.76	1.0
Compound_439	NCCN(CC)CC	0.75	1.0
Compound_440	CC=CC(=O)C1C(C)C=CCC1(C)C	0.95	1.0
Compound_441	O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	0.93	1.0
Compound_442	NC(=O)c1cnccn1	0.95	1.0
Compound_443	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_444	S=P(N1CC1)(N1CC1)N1CC1	0.06	0.0
Compound_445	CC(=O)Nc1ccc(cc1Br)F	0.9	1.0
Compound_446	CCS(=O)CCSP(=O)(OC)OC	0.17	0.0
Compound_447	CN(c1ccc(cc1)N)C(=O)CN1CCN(CC1)C	0.04	0.0
Compound_448	CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1	0.0	0.0
Compound_449	O=C1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.01	0.0
Compound_450	O=C1C=C[C@]2(C(=C1)[C@@H](F)C[C@@H]1[C@@]32O[C@H]3C[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)COC(=O)c1ccccc1)C)C)C	0.61	1.0
Compound_451	Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2	0.06	0.0
Compound_452	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1	0.04	0.0
Compound_453	CCCCC(COP(=O)(Oc1ccccc1)Oc1ccccc1)CC	0.98	1.0
Compound_454	CC(OC(=O)Nc1cccc(c1)Cl)C	0.99	1.0
Compound_455	COc1cc(ccc1N=NC(C(=O)Nc1ccc(cc1)S(=O)(=O)NCCCN(C)C)C(=O)C)N(=O)=O	0.12	0.0
Compound_456	Brc1cc(Br)c(cc1c1ccccc1Br)Br	1.0	1.0
Compound_457	COc1ccccc1C(=O)NS(=O)(=O)c1ccc(cc1)C(=O)Cl	0.28	0.0
Compound_458	BrCC(Cn1c(=O)n(CC(CBr)Br)c(=O)n(c1=O)CC(CBr)Br)Br	0.01	0.0
Compound_459	Cc1ccc2c(n1)c(N)ccc2	0.9	1.0
Compound_460	OC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl	0.1	0.0
Compound_461	O=C([C@H]1NCc2c(C1)cccc2)NC(C)(C)C	0.05	0.0
Compound_462	COC(=O)c1ccc2c(c1)ccc(c2)C(=O)OC	0.96	1.0
Compound_463	C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2c1cc(OC)cc2	0.13	0.0
Compound_464	Oc1ccccc1C(C)(C)C	1.0	1.0
Compound_465	CCCCCCCCCCC=CC	0.94	1.0
Compound_466	O=N(=O)c1ccc(c(c1)Cl)Cl	0.82	1.0
Compound_467	CCCCC(CN1CN(CC(CCCC)CC)CC(C1)(C)N)CC	0.0	0.0
Compound_468	CC(=O)c1c(C)cc(cc1C)C(C)(C)C	0.99	1.0
Compound_469	COC1C=CC(O1)OC	0.65	1.0
Compound_470	O=C1N(OCC1(C)C)Cc1ccccc1Cl	0.94	1.0
Compound_471	CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(NC(=O)C2N(C(=O)C(N(C(=O)C3N(C1=O)CCC3)C)Cc1ccc(cc1)N(C)C)CC(CSC1CN3CCC1CC3)C(=O)C2)c1ccccc1	0.02	0.0
Compound_472	CCN(CCNC(=O)COc1ccc(cc1)OC)CC	0.05	0.0
Compound_473	Oc1ccccc1	0.95	1.0
Compound_474	CC(CCCCCCCOP(Oc1ccccc1)Oc1ccccc1)C	0.95	1.0
Compound_475	OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C(C)C	0.0	0.0
Compound_476	CCCSC1=NC(=O)CC(=O)N1	0.11	0.0
Compound_477	Clc1ccc(c(c1)Cl)C(Cn1ccnc1)OCc1ccsc1Cl	0.61	1.0
Compound_478	O=n1ccccc1SSc1ccccn1=O	0.19	0.0
Compound_479	COc1cc(cc(c1O)OC)C1C2C(=O)OCC2C(c2c1cc1OCOc1c2)OC1OC2COC(OC2C(C1O)O)c1cccs1	0.81	1.0
Compound_480	CCC(c1cc(cc(c1OC(=O)C)N(=O)=O)N(=O)=O)C	0.8	1.0
Compound_481	Clc1ccc(cc1)NC(=O)c1cc2ccccc2cc1O	0.94	1.0
Compound_482	Oc1ccc2c(c1)cc1c(c2)c2ccc(cc2cc1)O	1.0	1.0
Compound_483	CCCCCCCCCCCCCCCCOC(=O)Oc1c(Cl)cc(cc1Cl)C(=O)OCC	0.95	1.0
Compound_484	ON=C(C)C	0.41	0.0
Compound_485	Brc1cc(Br)c2c(c1)C(=O)C(=c1oc(=O)c3c([nH]1)c(Br)cc(c3)Br)N2	0.19	0.0
Compound_486	CC(=C)C(=O)O	0.67	1.0
Compound_487	OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F	0.02	0.0
Compound_488	COCc1cc(N)ccc1N	0.31	0.0
Compound_489	O=N(=O)OC(C(ON(=O)=O)CON(=O)=O)CON(=O)=O	0.72	1.0
Compound_490	CCc1ccc(cc1)C1OC2COC(OC2C(O1)C(CO)O)c1ccc(cc1)CC	0.45	0.0
Compound_491	CCCCC(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)(C(=O)OC1CC(C)(C)N(C(C1)(C)C)C)Cc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	0.03	0.0
Compound_492	CCCCCCCCCC=CCC1CC(=O)OC1=O	0.81	1.0
Compound_493	ON(=O)=O	0.58	1.0
Compound_494	N#N=NS(=O)(=O)c1cccc(c1)C(=O)O	0.17	0.0
Compound_495	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1Cl	0.01	0.0
Compound_496	N#CCCNCCNCCC#N	0.21	0.0
Compound_497	OC1CC(C)(C)NC(C1)(C)C	0.02	0.0
Compound_498	CC=O	0.99	1.0
Compound_499	C=CC(=CCC1OC1(C)C)C	0.68	1.0
Compound_500	CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C	0.77	1.0
Compound_501	OCCOCC[NH+](CCOCCO)CCOCCO	0.07	0.0
Compound_502	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12)OC(=O)C	0.82	1.0
Compound_503	OC1CCCCC1	0.88	1.0
Compound_504	OCCc1c[nH]c2c1cccc2CC	0.35	0.0
Compound_505	CC(c1cccc(c1)C(C)C)C	0.99	1.0
Compound_506	CC(CCC(=O)C)C	0.68	1.0
Compound_507	CCCCC(C(=O)OCCOCCOCCOC(=O)C(CCCC)CC)CC	0.59	1.0
Compound_508	OC(C(C(=O)O)O)C(C(C(=O)O)O)O	0.05	0.0
Compound_509	CC(C#N)C=C	0.96	1.0
Compound_510	Oc1cccc(c1)C(F)(F)F	0.97	1.0
Compound_511	CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C	0.25	0.0
Compound_512	CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO	0.69	1.0
Compound_513	NC(=N)c1ccc(cc1)OCCCCCCOc1ccc(cc1)C(=N)N	0.18	0.0
Compound_514	CCCC(=N)N	0.09	0.0
Compound_515	COC(=O)CCS	0.9	1.0
Compound_516	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC	0.24	0.0
Compound_517	Fc1ccc(cc1)C(c1ccc(cc1)F)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1	0.0	0.0
Compound_518	Clc1ncc(s1)CN1CN(Cc2ccccc2)CN(C1=NN(=O)=O)C	0.67	1.0
Compound_519	O=c1c2ccccc2c2c3c1ccc1c3c(cc2)sc2c1cccc2	0.97	1.0
Compound_520	CCN(c1cccc(c1)C)C(=O)CC	0.72	1.0
Compound_521	CCCCOC(=O)c1ccccc1C(=O)OCCCC	0.92	1.0
Compound_522	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.96	1.0
Compound_523	CCOC(=O)CC(C(=O)OCC)CC(=O)C	0.44	0.0
Compound_524	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)O)C	0.11	0.0
Compound_525	CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C	0.66	1.0
Compound_526	CC(CCCC(C1CCC2C1(C)CCC1C2=CC=C2C1(C)CCC(C2)O)C)C	0.08	0.0
Compound_527	Clc1ccc2c(c1)C(=Nc1c(O2)ccc(c1)O)N1CCNCC1	0.01	0.0
Compound_528	ClC(=O)CCCCCC(C)(C)C	0.99	1.0
Compound_529	COCCOCCOCCOCCOC	0.92	1.0
Compound_530	OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C	0.29	0.0
Compound_531	Cn1cc(nc1)CC(C(=O)O)N	0.02	0.0
Compound_532	O=C1C=C(C)C(=O)c2c1cccc2	0.26	0.0
Compound_533	O=C(NS(=O)(=O)C)CCCC=CC[C@H]1C(=O)C[C@H]([C@@H]1C=C[C@H](COc1ccccc1)O)O	0.1	0.0
Compound_534	CN=C(Nc1nc2c(s1)cccc2)O	0.19	0.0
Compound_535	OC(=O)CCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_536	COc1cc(N)c(cc1S(=O)(=O)Nc1ccccc1)OC	0.38	0.0
Compound_537	OCC(=O)Nc1c(C)cccc1CC	0.07	0.0
Compound_538	c1cccnc1	0.99	1.0
Compound_539	CCC1CCC(OC1)c1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1)F)F)(F)F	0.86	1.0
Compound_540	FC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl	0.88	1.0
Compound_541	COCCOc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCCCO)(C)C	0.54	1.0
Compound_542	CC1C(C)(C)C2C(C1(C)C)CCCC2	0.92	1.0
Compound_543	OC(=O)CCCCCCCCCCCC(=O)O	0.87	1.0
Compound_544	CSc1ccc(cc1)C(=O)c1[nH]c(=O)[nH]c1C	0.01	0.0
Compound_545	Cc1cc(C2CCCCC2)n(c(=O)c1)O	0.04	0.0
Compound_546	O=CC1=C(CC(CC1)(C)C)c1ccc(cc1)Cl	0.63	1.0
Compound_547	CCCOc1ccc(cc1c1nc2c(CCC)nn(c2c(=O)[nH]1)C)S(=O)(=O)NCCC1CCCN1C	0.02	0.0
Compound_548	CCOC(=O)C(NC1CCC(CC1C)CC1CCC(C(C1)C)NC(C(=O)OCC)CC(=O)OCC)CC(=O)OCC	0.08	0.0
Compound_549	CCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.59	1.0
Compound_550	CC(COC(=O)C=C)O	0.92	1.0
Compound_551	OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.98	1.0
Compound_552	N#Cc1c(Cl)c(C#N)c(c(c1S(=O)(=O)O)Cl)S(=O)(=O)O	0.32	0.0
Compound_553	OC(=O)CCCCCCCCCCC(=O)O	0.87	1.0
Compound_554	COc1ccc(cc1N=NC(C(=O)Nc1ccccc1OC)C(=O)C)N(=O)=O	0.85	1.0
Compound_555	O=N(=O)c1ccc(c(c1)Cl)N	0.86	1.0
Compound_556	O=c1[nH]c(=O)c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c(=O)[nH]c1=O	0.4	0.0
Compound_557	CCC(c1ccccc1O)C	0.97	1.0
Compound_558	Oc1cc(C)c(c(c1)C)Cl	0.97	1.0
Compound_559	CC(=O)CC(=O)N	0.07	0.0
Compound_560	Oc1ccc(cc1Cl)c1cc(Cl)c(c(c1)Cl)Cl	1.0	1.0
Compound_561	CCOCCOCCOC(=O)C	0.97	1.0
Compound_562	C1C2C=CC1NC2=O	0.29	0.0
Compound_563	O1COCOC1	0.86	1.0
Compound_564	CC(CC1NC(CC(C)C)SC(S1)CC(C)C)C	0.12	0.0
Compound_565	O=C1C(CCc2c1c1ccccc1n2C)Cn1ccnc1C	0.0	0.0
Compound_566	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.92	1.0
Compound_567	CCSc1nnc(c(=O)n1N)C(C)(C)C	0.87	1.0
Compound_568	CC(=O)N(c1ccc(cc1C)N=Nc1ccccc1C)C(=O)C	0.46	0.0
Compound_569	CCC(CO)C	0.93	1.0
Compound_570	CCCC1CO1	0.95	1.0
Compound_571	OC1CCCCC1C(CC(C1CCCCC1)(C)C)C	0.3	0.0
Compound_572	CCc1cccc(c1NC(=O)CS(=O)(=O)O)C	0.13	0.0
Compound_573	ClC1CCCC1	0.94	1.0
Compound_574	O=c1nc[nH]c2c1[nH]cn2	0.05	0.0
Compound_575	CCCCCc1cc(O)c2c(c1)OC(C1C2C=C(CC1)C(=O)O)(C)C	0.54	1.0
Compound_576	ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F	0.44	0.0
Compound_577	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_578	OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)C(=CC=CC=C[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C1)C)C)O)OC)C)C)C)C	0.02	0.0
Compound_579	Cc1ccc(c(c1)Cl)N(=O)=O	0.3	0.0
Compound_580	C[C@@H]1CC[C@@]2(OC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC=C3[C@]([C@H]1CC2)(C)[C@H](O)C[C@@H](C3)O)C	0.24	0.0
Compound_581	CCCCN1CCCC1=O	0.5	0.0
Compound_582	O=C1NC2(OC31CC(C)(C)NC(C3)(C)C)CCCCCCCCCCC2	0.06	0.0
Compound_583	Nc1ccc(c(c1Cl)Cl)Cl	0.99	1.0
Compound_584	O=C(C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C)Nc1cc(Cl)c(cc1Cl)NC(=O)C(C(=O)C)N=Nc1cc(ccc1Cl)C(=O)Nc1cc(Cl)ccc1C	0.3	0.0
Compound_585	CCCCCCCCO	0.97	1.0
Compound_586	Cc1cnc[nH]1	0.83	1.0
Compound_587	C=CC1CN2CCC1CC2C(c1ccnc2c1cccc2)O	0.03	0.0
Compound_588	CC(CCOC(=O)C)C	0.88	1.0
Compound_589	C=CCC1(CC(=C)Br)C(=O)NC(=O)NC1=O	0.07	0.0
Compound_590	OCc1c(CSSCc2cnc(c(c2CO)O)C)cnc(c1O)C	0.02	0.0
Compound_591	O=C([C@@H](c1ccccc1)NC(=O)c1c[nH]c2c(c1=O)nccc2)NC1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.0	0.0
Compound_592	COc1cc(C)ccc1C(C)(C)C	0.97	1.0
Compound_593	CCOP(=S)(SCS(=O)(=O)CC)OCC	0.9	1.0
Compound_594	CN(CCN(c1ccccn1)Cc1cccs1)C	0.0	0.0
Compound_595	CC(CCc1ccc(cc1)O)C	0.94	1.0
Compound_596	CCOP(=O)(SCS(=O)CC)OCC	0.91	1.0
Compound_597	CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl	0.96	1.0
Compound_598	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.1	0.0
Compound_599	CCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CCOC(Nc1ccc(c(c1)NC(=O)OCCN(S(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)CC)C)O	0.25	0.0
Compound_600	CN([C@H](c1ccccc1)CCOc1cccc2c1cccc2)C	0.0	0.0
Compound_601	CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C	0.0	0.0
Compound_602	Oc1ccc(cc1)C=Cc1cc(O)cc(c1)O	0.99	1.0
Compound_603	CON=C(C(=O)NC1C(=O)N2C1SCC(=C2C(=O)[O-])C[n+]1cccc2c1CCC2)c1csc(n1)N	0.0	0.0
Compound_604	Cc1ccc(cc1NC(=O)OCC)Cl	0.87	1.0
Compound_605	Clc1ccc(cc1)C(c1cccc(c1)Cl)C(Cl)Cl	0.2	0.0
Compound_606	C[NH2+]C[C@@H](CO)O	0.03	0.0
Compound_607	ICCC(COC(=O)C)COC(=O)C	0.9	1.0
Compound_608	O=C(c1ccccc1)O[C@H]1C[C@@H]2CCC([C@H]1C(=O)O)N2	0.0	0.0
Compound_609	CCCCC1NC(=C(N1Cc1ccc(cc1)Br)Cl)CO	0.08	0.0
Compound_610	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	0.88	1.0
Compound_611	CNC(=CN(=O)=O)NCCSCc1csc(n1)CN(C)C	0.0	0.0
Compound_612	C1CNCCO1	0.33	0.0
Compound_613	OC(=O)Cn1cnnn1	0.09	0.0
Compound_614	CCCCCCCCCCCCNCCCNCC(=O)O	0.52	1.0
Compound_615	OP(=O)(CN(CP(=O)(O)O)CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)O	0.35	0.0
Compound_616	Clc1ccc(cc1)CCC(Sc1c(Cl)cccc1Cl)Cn1cncc1	0.29	0.0
Compound_617	CC(CN=C(N1CCN=C1O)O)C	0.01	0.0
Compound_618	FC(CC(F)(F)F)F	0.69	1.0
Compound_619	O=c1[nH]c2ccccc2c(=O)[nH]1	0.11	0.0
Compound_620	OC(=O)COc1c(Br)cc(cc1Br)C(c1cc(Br)c(c(c1)Br)OCC(=O)O)(C)C	0.79	1.0
Compound_621	Cc1onc(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NN1CCCCCC1	0.02	0.0
Compound_622	COC(CCOC(=O)C)C	0.71	1.0
Compound_623	Clc1ccccc1CN1CCc2c(C1)ccs2	0.02	0.0
Compound_624	COc1ccc(cc1)C	0.85	1.0
Compound_625	CC(CN1CCOCC1)(C=NCCCCCCN=CC(CN1CCOCC1)(C)C)C	0.17	0.0
Compound_626	OC(=O)CCN(C(=O)c1c(I)cc(c(c1I)N)I)c1ccccc1	0.03	0.0
Compound_627	CC(C12CCC(O2)(C(C1)O)C)C	0.22	0.0
Compound_628	Clc1ccccc1	0.99	1.0
Compound_629	CC(C(=O)OCC)C=C	0.95	1.0
Compound_630	OC(=O)CBr	0.83	1.0
Compound_631	CCC1(OCCc2c1[nH]c1c2cccc1CC)CC(=O)O	0.0	0.0
Compound_632	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1[nH]cnc2=O	0.0	0.0
Compound_633	O=c1cccc([nH]1)C(F)(F)F	0.1	0.0
Compound_634	Clc1ccc(c(c1)Cl)C=[C]1([CH2]=N[CH2]=N1)C(C(C)(C)C)O	0.15	0.0
Compound_635	CC1(C)C2CCC1(C)C=C2	0.7	1.0
Compound_636	NNC(C)(C)C	0.97	1.0
Compound_637	CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC	0.08	0.0
Compound_638	CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCC(C)C	0.92	1.0
Compound_639	CCCCCCC(CO)O	0.94	1.0
Compound_640	O=C(c1ccccc1O)Oc1ccccc1	0.94	1.0
Compound_641	Clc1c(C)cccc1Cl	0.81	1.0
Compound_642	Oc1ccccc1Cc1ccccc1O	0.99	1.0
Compound_643	C=CCCCCCCCCC(=O)NCC(=O)O	0.03	0.0
Compound_644	ClCC(=O)N(c1c(Cl)cccc1Cl)c1ccccc1	0.92	1.0
Compound_645	O1COCC2(C1)COCOC2	0.76	1.0
Compound_646	CC(=C)C(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_647	O=C1C=C(c2c(C1=NNc1c(O)ccc3c1cccc3)ccc(c2)N(=O)=O)S(=O)(=O)[O-]	0.81	1.0
Compound_648	CC(CN(CC(O)C)CC(O)C)O	0.06	0.0
Compound_649	CCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C([N+]1(Cc2ccccc2)C(=O)NC(=O)C1OCC)C(=O)c1ccc(cc1)OC)Cl	0.05	0.0
Compound_650	Clc1ccc2c(c1)oc(n2)Cl	0.99	1.0
Compound_651	CCCCCCCCCCCCCCCCCCCCCCN(C)C	0.87	1.0
Compound_652	CCOC(=O)c1cn[nH]c1N	0.24	0.0
Compound_653	OC(=O)c1ccccc1c1c2cc(Br)c(c(c2oc2c1cc(Br)c(=O)c2Br)Br)O	0.86	1.0
Compound_654	O=N(=O)c1ccc2c(c1)[nH]c(=O)[nH]2	0.53	1.0
Compound_655	ClCC(=O)c1ccc(c(c1)F)F	0.83	1.0
Compound_656	CCCCCn1cc(c2c1cccc2)C(=O)c1ccccc1I	0.37	0.0
Compound_657	CCCCCCC(=O)O	0.87	1.0
Compound_658	O=C([C@@H]1COc2c(O1)cccc2)N1CC[NH2+]CC1	0.01	0.0
Compound_659	Oc1c(Cl)cc(c(c1Cl)Cl)Cl	0.58	1.0
Compound_660	O[C@H](COc1ccc(cc1)NC(=O)C)CNC(C)C	0.0	0.0
Compound_661	COC(=O)c1sc(c(c1C)C#N)N	0.36	0.0
Compound_662	Oc1ccc(cc1)N=Nc1ccc(cc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)O	0.98	1.0
Compound_663	ONC(=O)c1ccccc1	0.09	0.0
Compound_664	BrC(=Cc1ccccc1)N(=O)=O	0.87	1.0
Compound_665	Cc1ccccc1OP(Oc1ccccc1C)Oc1ccccc1C	0.99	1.0
Compound_666	CC(=O)O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.01	0.0
Compound_667	ClCS(=O)(=O)Nc1c(Oc2ccc(cc2Cl)Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.96	1.0
Compound_668	CCS(=O)(=O)CCn1c(C)ncc1N(=O)=O	0.07	0.0
Compound_669	O=C(c1ccccc1)Oc1c(C)cc(c2c1cccc2)O	0.99	1.0
Compound_670	c1ccc(cc1)c1ccccc1	0.11	0.0
Compound_671	OCCN(c1nc2c(n1C)c(=O)n(c(=O)n2C)C)C	0.01	0.0
Compound_672	COC=O	0.88	1.0
Compound_673	O=NN1CCOCC1	0.27	0.0
Compound_674	CCCCOP(=O)(OCCCC)OCCCC	0.98	1.0
Compound_675	Nc1nc(N)c2c(n1)nc(c(n2)c1ccccc1)N	0.38	0.0
Compound_676	CCC(=O)N(c1ccccc1)C1CCNCC1	0.07	0.0
Compound_677	Cn1c(=O)n(C)c2c(c1=O)[nH]cn2	0.07	0.0
Compound_678	NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OC(O3)(C)C	0.02	0.0
Compound_679	Nc1nc2c(s1)cccc2	0.98	1.0
Compound_680	c1ccc2c(c1)[nH]nn2	0.83	1.0
Compound_681	N=c1[nH]c(=N)[nH]c(=N)[nH]1	0.06	0.0
Compound_682	O=C1CC[C@H](N1C)c1cccnc1	0.06	0.0
Compound_683	NC(=O)c1cccc(c1Cl)Cl	0.81	1.0
Compound_684	COC(=O)Nc1nc2c([nH]1)cccc2	0.89	1.0
Compound_685	CN(P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C)C	0.76	1.0
Compound_686	COC(=O)c1ccccc1C(=O)OC	0.92	1.0
Compound_687	CSc1nc(NC(C)C)nc(n1)NC(C)C	0.07	0.0
Compound_688	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.91	1.0
Compound_689	O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1	0.99	1.0
Compound_690	O[C@@H]1CC[C@H]2[C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.18	0.0
Compound_691	CO[C@@H]1C[C@@H](C[C@H]2CC[C@@H]([C@@H](O2)[C@H](C(=O)O)C)C)O[C@@]2([C@@H]1C)O[C@](C[C@H]2C)(C)[C@H]1CC[C@@](O1)(C)[C@@H]1O[C@H](C[C@@H]1C)[C@H]1O[C@@](O)(CO)[C@@H](C[C@@H]1C)C	0.04	0.0
Compound_692	OC(=O)c1ccccc1O	0.03	0.0
Compound_693	CCC1(C(=O)NC(=O)NC1=O)c1ccccc1	0.65	1.0
Compound_694	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F	0.99	1.0
Compound_695	CCCC(C(=O)O)CCC	0.97	1.0
Compound_696	O=C(N(C)C)Nc1cccc(c1)C(F)(F)F	0.88	1.0
Compound_697	FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.99	1.0
Compound_698	FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F	0.98	1.0
Compound_699	Cc1ccc(c(c1)OCCCC(C(=O)O)(C)C)C	0.01	0.0
Compound_700	Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl	0.99	1.0
Compound_701	CCCCCCCCCc1ccc(cc1)O	0.97	1.0
Compound_702	O=NN1CCCC1	0.61	1.0
Compound_703	CC1(C)NCOC1	0.97	1.0
Compound_704	O=C1NC(=O)[C@@H]2[C@H]1CC=CC2	0.37	0.0
Compound_705	O=C=NC1CCCCC1	0.22	0.0
Compound_706	O=C1Cc2c(N1C)cccc2	0.12	0.0
Compound_707	COc1nc(NC(C)C)nc(n1)NC(C)C	0.72	1.0
Compound_708	O=C1NC(=O)NC1(c1ccccc1)c1ccccc1	0.02	0.0
Compound_709	CC(=C)c1ccc(cc1)C(=O)C	0.99	1.0
Compound_710	COc1ccc(cc1)C(c1cncnc1)(C1CC1)O	0.48	0.0
Compound_711	CC(C(c1ccc(cc1)C(C(=O)O)C)O)C	0.12	0.0
Compound_712	Oc1ccc(c(c1)C(C)(C)C)O	0.97	1.0
Compound_713	O=N(=O)c1cc(C2CCCCC2)c(c(c1)N(=O)=O)O	0.76	1.0
Compound_714	COCN(c1nc(nc(n1)N(COC)COC)N(COC)COC)COC	0.09	0.0
Compound_715	CC(=O)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C	1.0	1.0
Compound_716	O=C1CCCCCCCCCCCC(=O)OCCO1	0.86	1.0
Compound_717	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.04	0.0
Compound_718	O=C1C(=CC(C=C1C(C)(C)C)(C)O)C(C)(C)C	0.8	1.0
Compound_719	CC(c1cccc(c1O)C(C)(C)C)(C)C	0.99	1.0
Compound_720	OCCOCCOc1ccc(cc1)C(CC(C)(C)C)(C)C	0.72	1.0
Compound_721	CC(c1ccc(cc1)O)(C)C	1.0	1.0
Compound_722	c1ccc(cc1)Nc1cccc2c1cccc2	1.0	1.0
Compound_723	CC(C(=O)OCC(C(C(C)C)OC(=O)C(C)C)(C)C)C	0.91	1.0
Compound_724	CCCCOC(=O)C(OC(=O)C)(CC(=O)OCCCC)CC(=O)OCCCC	0.44	0.0
Compound_725	CCCCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC	0.97	1.0
Compound_726	CCCCC(C(=O)c1ccccc1)(C(=O)c1ccccc1)OC	0.87	1.0
Compound_727	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	0.46	0.0
Compound_728	OC(=O)/C=C/c1ccc(c(c1)O)O	0.56	1.0
Compound_729	[O-]C(=O)Cc1ccccc1	0.2	0.0
Compound_730	CNC(=O)Oc1cccc2c1OC(C2O)(C)C	0.36	0.0
Compound_731	Oc1cccc2c1nccc2	0.97	1.0
Compound_732	COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1OC)OC	0.97	1.0
Compound_733	CON=C(c1ccccc1Oc1ccccc1)C(=O)NC	0.09	0.0
Compound_734	CCCCCCCCCCCC1=C(O)C(=O)C=C(C1=O)O	0.39	0.0
Compound_735	C=CC(OC(=O)C)(CCC=C(C)C)C	0.56	1.0
Compound_736	CC(=O)Oc1ccccc1C(=O)Oc1ccccc1	0.9	1.0
Compound_737	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@]2(O)C(=O)C)O)C)C	0.09	0.0
Compound_738	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.02	0.0
Compound_739	CC(CCC[C@@H]1CC[C@](CC1)(C)C(=O)O)C	0.17	0.0
Compound_740	CCOC(=O)/C=C(/C=C/C=C(/C=C/c1c(C)cc(c(c1C)C)OC)\C)\C	0.42	0.0
Compound_741	CC(Oc1ccc2c(c1)occ(c2=O)c1ccccc1)C	0.78	1.0
Compound_742	CC1CCC(C(C1)OC(=O)CC(C)C)C(C)C	0.46	0.0
Compound_743	OC(=O)[C@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C	0.06	0.0
Compound_744	C/C(=C\C=C\C(=CC(=O)O)C)/C=C/C1=C(C)CCCC1(C)C	0.13	0.0
Compound_745	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)O)C)C	0.18	0.0
Compound_746	C=C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C1CCC(=O)C2	0.12	0.0
Compound_747	O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(C)C(=O)C)C)C)C	0.94	1.0
Compound_748	CCCCCCCCCCCC(=O)OCCCCCC	0.95	1.0
Compound_749	CCCCCCCCCCCCCCCCCC(=O)O	0.89	1.0
Compound_750	CCCCCC(/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)O)(O)C	0.08	0.0
Compound_751	NCCOc1nc(NCCOC)cc(n1)OCCN(C)C	0.05	0.0
Compound_752	CCCCCC(=O)C/C=C/C(CCCCCCCC(=O)O)O	0.07	0.0
Compound_753	Oc1ccc2c(c1)[C@]13CCCC[C@]3([C@@H](C2)N(CC1)CC1CCC1)O	0.01	0.0
Compound_754	OCc1cc(ccc1O)C(CNCCCCCCOCCCCc1ccccc1)O	0.01	0.0
Compound_755	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@H]2[C@H]1C[C@@H](C1=CC(=O)CC[C@]21C)F)(C)C	0.02	0.0
Compound_756	CC(NC(C(c1ccc(cc1)O)O)C)CCc1ccccc1	0.0	0.0
Compound_757	CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1C2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1	0.02	0.0
Compound_758	CCCCOc1nc2ccccc2c(c1)C(=O)NCCN(CC)CC	0.0	0.0
Compound_759	CCCCCCCCCCOc1cc2c(cc1OCC)ncc(c2O)C(=O)OCC	0.73	1.0
Compound_760	C1CN=C(N1)C1CCCc2c1cccc2	0.0	0.0
Compound_761	O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C	0.14	0.0
Compound_762	CCN(CC#CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)CC	0.01	0.0
Compound_763	CNC[C@@H](c1ccc(c(c1)O)O)O	0.04	0.0
Compound_764	CC(C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C1=O)C)C	0.07	0.0
Compound_765	O=C(CCc1ccccc1)OCC(=O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.73	1.0
Compound_766	CC(CN1CCN(CCN(CCN(CC1)CC(=O)O)CC(=O)O)CC(=O)O)O	0.03	0.0
Compound_767	CC/C(=C(\c1ccccc1)/c1ccc(cc1)OCCN(C)C)/c1ccccc1	0.91	1.0
Compound_768	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1nccc2	0.01	0.0
Compound_769	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)CC(=O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.11	0.0
Compound_770	Nc1ccc(cc1)S(=O)(=O)Nc1cc(C)nc(n1)C	0.04	0.0
Compound_771	O=C1C=C2[C@@H](O[C@@H]1C(O)(C)C)CC[C@]1([C@@]2(O)CC[C@@H]2[C@]1(C)c1[nH]c3c(c1C2)cccc3)C	0.15	0.0
Compound_772	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C	0.89	1.0
Compound_773	NC(=O)OCC(c1ccccc1)COC(=O)N	0.01	0.0
Compound_774	CCC(=O)N(C1(CCN(CC1)CCc1ccccc1)C(=O)OC)c1ccccc1	0.01	0.0
Compound_775	COc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C	1.0	1.0
Compound_776	OC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_777	COc1ccc2c(c1)N(CC(CN1CCC(CC1)O)C)c1c(S2)cccc1	0.01	0.0
Compound_778	CC(c1ncc(n1C)N(=O)=O)C	0.77	1.0
Compound_779	c1ccc(cc1)Nc1ccccc1	0.99	1.0
Compound_780	OC(c1ccccc1)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C	0.0	0.0
Compound_781	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C)CCc1ccccc1	0.0	0.0
Compound_782	OCCN(c1nc(N2CCCCC2)c2c(n1)c(nc(n2)N(CCO)CCO)N1CCCCC1)CCO	0.0	0.0
Compound_783	CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C	0.03	0.0
Compound_784	Oc1cc(CCNCCCCCCNCCc2ccccc2)ccc1O	0.04	0.0
Compound_785	N#C[C@@]1(CC[C@@H](CC1)N1CC[C@]([C@@H](C1)C)(C(=O)O)c1ccccc1)c1ccc(cc1)F	0.02	0.0
Compound_786	O=C1CCC2(C(=C1)CCC1C2CCC2(C1CC[C@]2(O)C(=O)C)C)C	0.42	0.0
Compound_787	COc1cc(cc(c1OC)OC)C(=O)NCc1ccc(cc1)OCCN(C)C	0.04	0.0
Compound_788	NC(=O)N/N=C/c1ccccc1N(=O)=O	0.66	1.0
Compound_789	O=C1CC[C@H]2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C	0.94	1.0
Compound_790	COc1ccc2c(c1)C(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N1C(C(=O)N2)CCC1	0.01	0.0
Compound_791	CCOC(=O)[C@@H](N[C@H]1CCc2c(N(C1=O)CC(=O)O)cccc2)CCc1ccccc1	0.0	0.0
Compound_792	COC(=O)c1ccc2n(c1)c(CC(=O)N(C)C)c(n2)c1ccc(cc1)C	0.03	0.0
Compound_793	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)CC[C@]12C)F	0.11	0.0
Compound_794	OCCN(CC(=O)N(C(Cc1ccccc1)(C)C)C)CC(=O)N(C(Cc1ccccc1)(C)C)C	0.0	0.0
Compound_795	CC1OC(C)CN(C1)C1CCCCCCCCCCC1	0.95	1.0
Compound_796	CCN(CCCc1ccccc1)CCCc1ccccc1	0.01	0.0
Compound_797	CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C	0.01	0.0
Compound_798	OC(COc1ccc(cc1)CC(=O)N)CNC(C)C	0.0	0.0
Compound_799	OS(=O)(=O)c1ccc2c(c1)nc([nH]2)c1ccccc1	0.87	1.0
Compound_800	ClCCOP(=O)(OCCCl)OCCCl	0.98	1.0
Compound_801	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.99	1.0
Compound_802	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	0.98	1.0
Compound_803	Clc1ccc2c(c1)C(=NCCN2C)c1ccccc1	0.06	0.0
Compound_804	CCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.22	0.0
Compound_805	C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O	0.19	0.0
Compound_806	CNCCC=C1c2ccccc2CCc2c1cccc2	0.04	0.0
Compound_807	Nc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1F	0.01	0.0
Compound_808	OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2	0.0	0.0
Compound_809	CN1CCN(CC1)C(=O)OC1c2nccnc2C(=O)N1c1ccc(cn1)Cl	0.0	0.0
Compound_810	COCC1(CCN(CC1)CCn1nnn(c1=O)CC)N(c1ccccc1)C(=O)CC	0.01	0.0
Compound_811	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F	0.01	0.0
Compound_812	CCOC(=O)[C@H]1[C@H](C[C@H]2N([C@@H]1CC2)C)OC(=O)c1ccccc1	0.02	0.0
Compound_813	CCCNCC(COc1ccccc1C(=O)CCc1ccccc1)O	0.03	0.0
Compound_814	Cc1ccc(cc1)c1nc2n(c1CC(=O)N(C)C)cc(cc2)C	0.02	0.0
Compound_815	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_816	OC(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O	0.01	0.0
Compound_817	Clc1cccc(c1)N1CCN(CC1)CCCn1nc2n(c1=O)cccc2	0.0	0.0
Compound_818	Fc1ccc2c(c1)onc2C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCC[C@H]2O	0.0	0.0
Compound_819	CNCCCN1c2ccccc2CCc2c1cccc2	0.0	0.0
Compound_820	CN(CC/C=C\1/c2ccccc2SCc2c1cccc2)C	0.02	0.0
Compound_821	Clc1ccc2c(c1)N(C(=O)CC(=O)N2C)c1ccccc1	0.05	0.0
Compound_822	OCCN1CCN(CC1)CCC=C1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.01	0.0
Compound_823	Cc1nnc(c(=O)n1N)c1ccccc1	0.04	0.0
Compound_824	CCCC(C1(CC=C)C(=O)NC(=O)NC1=O)C	0.06	0.0
Compound_825	COC(=O)C(c1ccccc1)C1CCCCN1	0.0	0.0
Compound_826	CCOC(=O)C1(CCNCC1)c1ccccc1	0.11	0.0
Compound_827	Oc1ccc(cc1)Cl	0.99	1.0
Compound_828	O=C1CC[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.06	0.0
Compound_829	Clc1ccc2c(c1)C(=NC(C(=O)N2C)O)c1ccccc1	0.01	0.0
Compound_830	CN(CCCN1c2ccccc2Sc2c1cccc2)C	0.01	0.0
Compound_831	COc1ccc(cc1Cl)NC(=O)N(C)C	0.96	1.0
Compound_832	Clc1ccc2c(c1)N=C(N1CCNCC1)c1c(N2)cccc1	0.02	0.0
Compound_833	Clc1ccc2c(c1)C(=NCC(=O)N2CC1CC1)c1ccccc1	0.01	0.0
Compound_834	CC(Cc1ccc2c(c1)OCO2)N	0.71	1.0
Compound_835	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1OC(=O)C)C	0.03	0.0
Compound_836	CN(C(CN1c2ccccc2Sc2c1cccc2)C)C	0.0	0.0
Compound_837	O=C1CCC2(C34C1Oc1c4c(CC2N(CC3)C)ccc1O)O	0.04	0.0
Compound_838	CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O	0.16	0.0
Compound_839	CON(C(=O)Nc1ccc(cc1)Cl)C	0.98	1.0
Compound_840	O=C1CN=C(c2c(N1)ccc(c2)N(=O)=O)c1ccccc1Cl	0.03	0.0
Compound_841	CCCCCCCC(c1ccc(c(c1)O)C1CCCC(C1)O)(C)C	0.4	0.0
Compound_842	OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl	0.03	0.0
Compound_843	CCC(=O)OC(c1ccccc1)(C(CN(C)C)C)Cc1ccccc1	0.0	0.0
Compound_844	CO[C@]12CC[C@]3(C[C@@H]1[C@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O[C@@H]1O[C@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O	0.1	0.0
Compound_845	CCCCCCC(c1ccc(c(c1)O)[C@@H]1CCC[C@@H](C1)O)(C)C	0.4	0.0
Compound_846	O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.0	0.0
Compound_847	CN(CC/C=C\1/c2ccccc2Sc2c1cc(Cl)cc2)C	0.0	0.0
Compound_848	CN(CC1CCCCC1(O)c1cccc(c1)O)C	0.01	0.0
Compound_849	O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O	0.2	0.0
Compound_850	OC1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.0	0.0
Compound_851	CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.93	1.0
Compound_852	CN(CCOC(c1ccccc1)c1ccccc1)C	0.0	0.0
Compound_853	Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C	0.94	1.0
Compound_854	CNC(Cc1ccc2c(c1)OCO2)C	0.91	1.0
Compound_855	OCCN1CCN(CC1)CCCN1c2ccccc2C=Cc2c1cccc2	0.0	0.0
Compound_856	COc1ccc2c3c1OC1C43CCN(C(C2)C4(O)CCC1=O)C	0.04	0.0
Compound_857	CCCCCCCCCCCCCC(=O)O	0.74	1.0
Compound_858	CN1CCC[C@H]1c1cccnc1	0.01	0.0
Compound_859	COC12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3NCC1)ccc2O	0.06	0.0
Compound_860	CNC[C@H]([C@](c1ccccc1)(Cc1ccccc1)OC(=O)CC)C	0.07	0.0
Compound_861	O=C1CN=C(c2c(N1)ccc(c2)N)c1ccccc1Cl	0.01	0.0
Compound_862	OCc1ncc2n1c1ccc(cc1C(=NC2)c1ccccc1F)Cl	0.01	0.0
Compound_863	OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1Cl)Cl	0.02	0.0
Compound_864	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1	0.02	0.0
Compound_865	CCCCc1oc2c(c1C(=O)c1cc(I)c(c(c1)I)OCCN(CC)CC)cccc2	0.01	0.0
Compound_866	Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCNCC1	0.0	0.0
Compound_867	Clc1cccc(c1NC1=NCCN1)Cl	0.01	0.0
Compound_868	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1F	0.03	0.0
Compound_869	O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)CC[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)OC1C[C@@H](O)[C@@H]([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O)O	0.15	0.0
Compound_870	O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C	0.38	0.0
Compound_871	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1Cl	0.05	0.0
Compound_872	CCN(CCN1C(=O)CN=C(c2c1ccc(c2)Cl)c1ccccc1F)CC	0.01	0.0
Compound_873	CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C	0.95	1.0
Compound_874	CCNC(Cc1ccc2c(c1)OOC2)C	0.03	0.0
Compound_875	CNC(=O)N(c1nc2c(s1)cccc2)C	0.53	1.0
Compound_876	CON(C(=O)Nc1ccc(cc1)Br)C	0.97	1.0
Compound_877	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.03	0.0
Compound_878	Oc1ccc2c(c1)C1(C)CCN[C@H](C2)[C@@H]1C	0.01	0.0
Compound_879	CC(=CCN1CC[C@@]2([C@H]([C@H]1Cc1c2cc(cc1)O)C)C)C	0.01	0.0
Compound_880	Clc1ccc2c(c1)C(=NCc1n2c(C)nn1)c1ccccc1Cl	0.01	0.0
Compound_881	Nc1nc(cs1)C(=NOCC(=O)O)C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)C=C	0.0	0.0
Compound_882	COc1ccc(cc1C12CC3CC(C2)CC(C1)C3)c1ccc2c(c1)ccc(c2)C(=O)O	0.81	1.0
Compound_883	Nc1cccc(c1)n1ccccc1=O	0.04	0.0
Compound_884	COc1cc2C(=N[C@@H]3[C@H](c2cc1OC)CN(CC3)C)c1ccc(cc1)NC(=O)C	0.04	0.0
Compound_885	N#CC[C@@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3	0.1	0.0
Compound_886	Nc1ccc(cc1)C(=O)Nc1ccccc1N	0.69	1.0
Compound_887	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2C[C@@H](C2=CC(=O)C=C[C@]12C)F)F	0.24	0.0
Compound_888	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.84	1.0
Compound_889	CCN(CCNC(=O)c1cc(ccc1OC)S(=O)(=O)C)CC	0.02	0.0
Compound_890	O=C1C(O)CC(N1C)c1cccnc1	0.02	0.0
Compound_891	CCC(NCC(c1ccc(cc1)N)O)C	0.03	0.0
Compound_892	CCCC(C1(CC(=C)Br)C(=O)NC(=O)NC1=O)C	0.02	0.0
Compound_893	C1Oc2c(O1)cc1c(c2)[C@H]2N[C@@H](C1)c1c(C2)cc2c(c1)OCO2	0.6	1.0
Compound_894	O=N(=O)c1cc(ccc1Oc1ccc(cc1)N(=O)=O)C(F)(F)F	0.97	1.0
Compound_895	C[n+]1ccc(cc1)c1cc[n+](cc1)C	0.73	1.0
Compound_896	CCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1)S(=O)(=O)N	0.02	0.0
Compound_897	CCCCOCCOCCOC(=O)c1ccc2c(c1)OCO2	0.99	1.0
Compound_898	O=C1NC(=O)C2C1(C2)c1ccc(cc1)Cl	0.69	1.0
Compound_899	OC(=O)C(N(C(=O)c1ccccc1)c1ccc(c(c1)Cl)F)C	0.26	0.0
Compound_900	Fc1ccc2c(c1)onc2CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2	0.0	0.0
Compound_901	CNCC(c1ccc(c2c1sc(=O)[nH]2)O)O	0.0	0.0
Compound_902	Cc1cccc(c1O)S(=O)(=O)O	0.15	0.0
Compound_903	CCOP(=S)(Oc1cc(C)nc(n1)N(C(=O)C)CC)OCC	0.38	0.0
Compound_904	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N	0.01	0.0
Compound_905	CCN(CC(CNc1c2ccc(cc2nc2c1cc(OC)c(c2)OC)N(=O)=O)O)CC	0.01	0.0
Compound_906	CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2C=C(C2=Cc3c(C[C@]12C)cnn3c1ccccc1)C	0.17	0.0
Compound_907	Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_908	O=N(=O)c1ccc(c(c1)N(=O)=O)O	0.97	1.0
Compound_909	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)CSc1nnnn1C)CSC(F)(F)F	0.0	0.0
Compound_910	ON=C(C(Oc1cccc2c1cccc2)C)N	0.05	0.0
Compound_911	N#Cc1ccc(cc1Cl)NC(=O)N=C(N)N	0.08	0.0
Compound_912	CCOC(=O)C1(CCN(CC1)CCCNc1ccccc1)c1ccccc1	0.02	0.0
Compound_913	CC(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.32	0.0
Compound_914	CCCN(C(C(=O)N(C)C)CC)C(=O)C=CC	0.45	0.0
Compound_915	Cc1c(NCS(=O)(=O)O)c(=O)n(n1C)c1ccccc1	0.06	0.0
Compound_916	C[C@H]1CC[C@H]2[C@@H]1COC(=O)[C@H]2C	0.67	1.0
Compound_917	Oc1ccc2c(c1)[C@]13CCCC[C@H]3[C@@H](C2)NCC1	0.03	0.0
Compound_918	C[C@@H]([C@@H]([C@H]1CNc2c(N1)c(=O)nc([nH]2)N)O)O	0.01	0.0
Compound_919	CN(/N=N/c1nc[nH]c1C(=O)N)C	0.19	0.0
Compound_920	CCCCNc1ccc(cc1)C(=O)OC1CCN(CC1)C	0.01	0.0
Compound_921	Cc1cccc2c1nn[nH]2	0.79	1.0
Compound_922	O=C(c1cccnc1)N1CCOCC1	0.04	0.0
Compound_923	CC(CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C)C	0.96	1.0
Compound_924	O=C(c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)NCC1CCCCN1	0.0	0.0
Compound_925	O=C(C(c1ccccc1)(c1ccccc1)O)OC1CC2CCC(C1)[N+]12CCCC1	0.01	0.0
Compound_926	CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC	0.0	0.0
Compound_927	OC(=O)C(c1ccc(cc1)C(CCCN1CCC(CC1)C(c1ccccc1)(c1ccccc1)O)O)(C)C	0.0	0.0
Compound_928	N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(C1)CC(C2)(C3)O	0.0	0.0
Compound_929	CCc1cccc(c1N(C(=O)CS(=O)(=O)O)COC)CC	0.97	1.0
Compound_930	COCN(c1c(CC)cccc1CC)C(=O)C(=O)O	0.98	1.0
Compound_931	Cc1ccc(cc1)S(=O)(=O)O	0.4	0.0
Compound_932	Cc1nnc(c(=O)[nH]1)c1ccccc1	0.03	0.0
Compound_933	CCCCCC=CCC=CCCCCCCCC(=O)O	0.58	1.0
Compound_934	CCCCCCCCCc1ccc(cc1)OCC(=O)O	0.98	1.0
Compound_935	OCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_936	OCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_937	OCCOCCOCCOCCOCCOCCOCCOCCOCCO	0.98	1.0
Compound_938	CCCCCCCCCCCCOCCOCCOCCOCCOCCOS(=O)(=O)O	0.59	1.0
Compound_939	Clc1ccc(c(c1)Cl)C(=O)O	0.97	1.0
Compound_940	CC(=O)NS(=O)(=O)c1ccc(cc1)N	0.12	0.0
Compound_941	CN1CCCN=C1/C=C/c1sccc1C	0.01	0.0
Compound_942	CC1=C[C@H]2[C@H](N(C1)C)Cc1c3c2cccc3[nH]c1	0.0	0.0
Compound_943	CNC(=O)Oc1ccccc1C(C)C	0.97	1.0
Compound_944	CNC(=O)Oc1cc(C)c(c(c1)C)C	0.98	1.0
Compound_945	OCC(=O)[C@@]12OC(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)C	0.12	0.0
Compound_946	O=C(N1CC(=O)N2C(C1)c1ccccc1CC2)C1CCCCC1	0.02	0.0
Compound_947	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	0.31	0.0
Compound_948	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)N	0.04	0.0
Compound_949	O=C(CN1CCCC1=O)NCCN(C(C)C)C(C)C	0.04	0.0
Compound_950	CN1CCN(CC1)c1scc(n1)C(C)(C)C	0.02	0.0
Compound_951	CCC(c1ccccc1)C(=O)NC(=O)NC(=O)C	0.14	0.0
Compound_952	COCCOCCNCC1COc2c(O1)cccc2	0.01	0.0
Compound_953	CCN(CC(=O)Oc1ccc(cc1)NC(=O)C)CC	0.03	0.0
Compound_954	c1ccc(cn1)C1=NCCCC1	0.11	0.0
Compound_955	CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)C2=C)C[C@H]([C@H]2[C@@]1(C)C(=O)C=C2)C	0.78	1.0
Compound_956	CCc1c(C)[nH]c2c1C(=O)C(CC2)CN1CCOCC1	0.0	0.0
Compound_957	CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_958	CC(NCC(c1ccc(c2c1cccn2)O)O)C	0.0	0.0
Compound_959	OCC(=O)[C@@]1(O)[C@H](O)C[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.15	0.0
Compound_960	CC(C12CCC(OO1)(C=C2)C)C	0.63	1.0
Compound_961	COc1cc2OC(C)(C)C=Cc2cc1OC	0.97	1.0
Compound_962	COC(=S)NCCn1c(CC)ncc1N(=O)=O	0.18	0.0
Compound_963	C=CCCCCCCCC(C(=O)O)O	0.26	0.0
Compound_964	O=C(Nc1ccccc1)Nc1ccccc1	0.31	0.0
Compound_965	CCC(c1ccc(cc1)CC(C)C)C(=O)O	0.34	0.0
Compound_966	CCCCC([C@@H](CC[C@H]1C(=O)C[C@@H]([C@@H]1CC=CCCCC(=O)O)O)O)(F)F	0.16	0.0
Compound_967	O=C(C(c1cccnc1)(C)C)c1cccnc1	0.03	0.0
Compound_968	OCCC1CCCCN1C(=O)OCC(C)C	0.08	0.0
Compound_969	CCC(=O)C=CC=O	0.93	1.0
Compound_970	CN(C(=O)NC(c1ccccc1)(C)C)c1ccccc1	0.75	1.0
Compound_971	O=C[C@]12CC[C@@H](C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O	0.16	0.0
Compound_972	CC=CCC=CCCCCCCCCOC(=O)C	0.89	1.0
Compound_973	N#CC(c1ccccc1)(c1ccccc1)CCN1CCC(CC1)(C(=O)O)c1ccccc1	0.02	0.0
Compound_974	CO[C@@H]1[C@@H](OC(=O)N)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)c(c2O)NC(=O)c1ccc(c(c1)CC=C(C)C)O	0.39	0.0
Compound_975	O=C(c1cccnc1)Nc1c(=O)n(n(c1C)C)c1ccccc1	0.03	0.0
Compound_976	CCC1(C(=O)NC(=O)N(C1=O)C(=O)c1ccccc1)c1ccccc1	0.02	0.0
Compound_977	O=c1nc([nH]c(=O)n1C)NC(C)(C)C	0.19	0.0
Compound_978	CCc1cccc(c1N(C(C(=O)O)C)C(=O)CS(=O)(=O)O)C	0.51	1.0
Compound_979	CCCCC(=O)NC1(CCCC1)C(=O)NCc1ccc(cc1)c1ccccc1c1nnn[nH]1	0.03	0.0
Compound_980	OC(=O)C(Cc1ccc(cc1)C(C(=O)O)C)C	0.14	0.0
Compound_981	OCC1OC(C(C1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_982	C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N	0.03	0.0
Compound_983	c1ccc2c(c1)[nH]c1c2ccnc1	0.69	1.0
Compound_984	CCNc1nc(NC(C)C)nc(n1)OC	0.44	0.0
Compound_985	CCNc1nsc2c1cccc2	0.45	0.0
Compound_986	CCC=CCC=CCC=CCC=CCCCCC(=O)O	0.33	0.0
Compound_987	CCCCC(COC(=O)c1ccccc1C(=O)O)CC	0.09	0.0
Compound_988	CCCCCCCCCCCCCCCC(=O)OCC(CO)O	0.59	1.0
Compound_989	CCCCCCCCCCCCN1CC(C)OC(C1)C	0.35	0.0
Compound_990	OS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F	0.65	1.0
Compound_991	Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl	0.99	1.0
Compound_992	O=N(=O)c1cc(N(=O)=O)c(c(c1)N(=O)=O)O	0.67	1.0
Compound_993	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC	0.54	1.0
Compound_994	CCCCCCCCC(C(CCCCCCCC(=O)O)O)O	0.14	0.0
Compound_995	CCCCCCCCCCCCCCCCCCCC(=O)O	0.91	1.0
Compound_996	CCOc1cc(ccc1OCC)NC(=O)OC(C)C	0.67	1.0
Compound_997	CCCCCCCCCCCCOS(=O)(=O)[O-]	0.95	1.0
Compound_998	OC(COc1cccc2c1cn[nH]2)CNCCNc1c(C)cccc1C	0.0	0.0
Compound_999	CCCCCCC1CCC(C1CCCCCCC(=O)O)O	0.11	0.0
Compound_1000	CCCCCCCCCCCC(=O)N(CCO)CCO	0.86	1.0