Index	SMILES	Probability	Label
Compound_1	CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC	0.01	0.0
Compound_2	c1ccc2c(c1)CC1C2Nc2c1cccc2	0.79	1.0
Compound_3	[O-]C(=O)CN	0.02	0.0
Compound_4	CCN1CCC[C@H]1CNC(=O)c1c(O)c(CC)cc(c1OC)Cl	0.0	0.0
Compound_5	O=C([C@@H]1C2CCC(N2C)C[C@@H]1c1ccc(cc1)Cl)Oc1ccccc1	0.03	0.0
Compound_6	OC(C(C1OC1)O)C1OC1	0.35	0.0
Compound_7	Clc1cc(Cl)cc(c1)N1C(=O)CC(C1=O)O	0.51	1.0
Compound_8	O=C1C=CC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3	0.02	0.0
Compound_9	COCCOc1cc2c(ncnc2cc1OCCOC)Nc1cccc(c1)C#C	0.02	0.0
Compound_10	O=C(Oc1ccc(cc1)Br)/C=C/C(=O)O	0.81	1.0
Compound_11	OC(c1ccc2c(c1)C(C)(C)CCC2(C)C)C(=O)Nc1ccc(cc1F)C(=O)O	0.07	0.0
Compound_12	Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1	0.01	0.0
Compound_13	ClC1=C(Cl)C2(C(C1(Cl)C1C2COS(=O)(=O)OC1)(Cl)Cl)Cl	0.97	1.0
Compound_14	CC[N+](Cc1ccccc1Br)(C)C	0.34	0.0
Compound_15	C#C[C@@]1(CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=C[C@H](CC[C@H]12)C(=O)C)C(=O)C	0.76	1.0
Compound_16	OC1[C@H](O)CC(C[C@H]1O)(O)C(=O)O	0.08	0.0
Compound_17	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_18	CN(CCOC(c1ccccn1)(c1ccccc1)C)C	0.0	0.0
Compound_19	N#CC(=Cc1cc(Br)c(c(c1)C(C)(C)C)O)C#N	0.2	0.0
Compound_20	[O-]C(=O)c1ccccc1O	0.1	0.0
Compound_21	OC(=O)CCC1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](SC(=O)C)CC2=CC(=O)CC[C@]12C	0.22	0.0
Compound_22	CN(Cc1cccc2c1cccc2)Cc1ccc(cc1)C(C)(C)C	0.02	0.0
Compound_23	OC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.77	1.0
Compound_24	NC(=NCc1ccccc1)N	0.05	0.0
Compound_25	CCN(CCNC(=O)c1ccc(cc1)N)CC	0.01	0.0
Compound_26	[O-]C(=O)[C@@H]1N2[C@H](O/C/1=C\CO)CC2=O	0.03	0.0
Compound_27	Oc1cc(ccc1O)CC1NCCc2c1cc(O)c(c2)O	0.04	0.0
Compound_28	O/N=C/c1cc(/C=N\O)cc[n+]1COC[n+]1ccc(cc1)C(=O)N	0.02	0.0
Compound_29	CCCCc1ccc(nc1)C(=O)NCCN(CC)CC	0.11	0.0
Compound_30	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O	0.01	0.0
Compound_31	NC(=NCCN1CCCCCCC1)N	0.9	1.0
Compound_32	Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl	0.98	1.0
Compound_33	NC(=NC(=O)c1nc(Cl)c(nc1N)N)N	0.02	0.0
Compound_34	O=C(CCC(C(=O)O)N)NCC(=O)O	0.02	0.0
Compound_35	CCOC(=O)C#Cc1ccccc1	0.95	1.0
Compound_36	Cc1sc2c(c1)c(N)ncn2	0.66	1.0
Compound_37	O=c1c2ccccc2c2c3c1cccc3[nH]n2	0.14	0.0
Compound_38	O=C(c1ccc(cc1)OCCCc1[nH]cnc1)C1CC1	0.1	0.0
Compound_39	COc1cc2C[C@@H](c2cc1OC)CN(CCCN1CCc2c(CC1=O)cc(c(c2)OC)OC)C	0.02	0.0
Compound_40	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2C(=O)CC4)c(cc1)O)O	0.92	1.0
Compound_41	ClC(P(=O)(O)O)(P(=O)(O)O)Cl	0.07	0.0
Compound_42	COC1=C(OC)C(=O)C(=C(C1=O)C/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C)\C)C	0.04	0.0
Compound_43	OC(=O)[C@@H]1NC[C@@H]2[C@H](C1)C[C@@H](CC2)Cc1n[nH]nn1	0.02	0.0
Compound_44	O=CC[C@H]1C[C@@H](C)[C@H](/C=C/C=C/C[C@H](OC(=O)C[C@H]([C@@H]([C@H]1OC1OC(C)C(C(C1O)N(C)C)OC1CC(C)(O)C(C(O1)C)O)OC)O)C)OC1CCC(C(O1)C)N(C)C	0.0	0.0
Compound_45	S[C@H]([C@@H](C(=O)O)S)C(=O)O	0.19	0.0
Compound_46	CCCCC(=O)N([C@H](C(=O)O)C(C)C)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1	0.01	0.0
Compound_47	OCCONC(=O)c1cc2n(C)cnc2c(c1Nc1ccc(cc1F)Br)F	0.0	0.0
Compound_48	COCCOC[C@@H](C(=O)O)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O	0.02	0.0
Compound_49	COc1cc2c(cc1OC)CC(C2=O)CC1CCN(CC1)Cc1ccccc1	0.02	0.0
Compound_50	Oc1ccc(cc1)[C@H]1COc2c(C1)ccc(c2)O	0.99	1.0
Compound_51	OC[C@@]12[C@@H](C=C(C(=O)[C@H]1O)C)O[C@H]1[C@]3([C@]2(C)C[C@H]1OC(=O)C)CO3	0.18	0.0
Compound_52	ClCCN(C(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C)CCCl	0.48	0.0
Compound_53	O=C1Nc2ccc(cc2C(=NC1O)c1ccccc1)Cl	0.01	0.0
Compound_54	[OH-]	0.9	1.0
Compound_55	O[C@H](COc1ccc(cc1)O)CNC(C)C	0.01	0.0
Compound_56	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)[C@@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O	0.4	0.0
Compound_57	Cc1nc(C)c2c(n1)N(Cc1ccc(cc1)c1ccccc1c1nn[nH]n1)C(=O)CC2	0.01	0.0
Compound_58	CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=O)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O	0.01	0.0
Compound_59	O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@]1(O)CC[C@]2(O)c1ccoc1)C)C	0.26	0.0
Compound_60	OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c(c1)O)O	0.74	1.0
Compound_61	[O-]c1cccc2c1nccc2	0.95	1.0
Compound_62	[O-]c1cccc2c1nccc2	0.95	1.0
Compound_63	N[C@@H]1C[C@H]1c1ccccc1	0.01	0.0
Compound_64	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.67	1.0
Compound_65	O[C@H]1O[C@H](C(=O)O)[C@@H]([C@@H]([C@H]1O)O)O	0.13	0.0
Compound_66	OC1O[C@H](C(=O)O)[C@H]([C@@H]([C@@H]1O)O)O	0.13	0.0
Compound_67	OCC(=O)O	0.04	0.0
Compound_68	OC[C@H]1OC([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](C1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)N	0.0	0.0
Compound_69	CCc1nccc(c1)C(=S)N	0.02	0.0
Compound_70	CC[C@@H]([C@@H](c1ccc(c2c1ccc(=O)[nH]2)O)O)NC(C)C	0.01	0.0
Compound_71	COc1cc2CCN3C(c2cc1OC)Cc1c(C3)c(OC)c(cc1)OC	0.01	0.0
Compound_72	CCCC(C(=O)[O-])CCC	0.68	1.0
Compound_73	CC[C@H](NCCN[C@H](CO)CC)CO	0.94	1.0
Compound_74	OC(=O)c1ccc(cc1)c1ccc(o1)/C=C/1\SC(=S)N(C1=O)Cc1ccccc1	0.27	0.0
Compound_75	CNc1ccccc1	0.98	1.0
Compound_76	CC(=O)NCCCS(=O)(=O)O	0.02	0.0
Compound_77	[O-]C(=O)[O-]	0.08	0.0
Compound_78	COc1ccc(cc1)/C=C/C(=O)O	0.86	1.0
Compound_79	CCC(C(=O)O)O	0.28	0.0
Compound_80	OCc1cc(O)c2c(c1)C([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1c(C2=O)c(O)ccc1	0.16	0.0
Compound_81	NC[C@@H](NC(=O)c1sc(c(c1)c1c(Cl)cnn1C)Cl)Cc1cccc(c1)F	0.02	0.0
Compound_82	CO[C@H]1C[C@@H](O[C@H]([C@@H]1O)C)O[C@H]1[C@@H](C)/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C(/C/3=N/O)C)C(=O)O[C@H]2C[C@@H](C/C=C/1\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C1CCCCC1)C	0.06	0.0
Compound_83	S=[Sn]	0.95	1.0
Compound_84	Clc1ccc(cc1)CSC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.34	0.0
Compound_85	OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)\C)\C)\C)\C)\C)\C	0.2	0.0
Compound_86	Oc1cc2c(=O)oc3c4c2c(c1O)oc(=O)c4cc(c3O)O	0.32	0.0
Compound_87	OC(=O)c1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2	0.01	0.0
Compound_88	CC(CNC(C(c1ccccc1)O)c1ccccc1)C	0.01	0.0
Compound_89	O=C(OCC[N+](C)(C)C)NCCCCCCNC(=O)OCC[N+](C)(C)C	0.02	0.0
Compound_90	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OCOC(=O)C(C)(C)C)/C=C\c1scnc1C	0.01	0.0
Compound_91	c1ccc2c(c1)sc(n2)SSc1nc2c(s1)cccc2	0.68	1.0
Compound_92	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2[C@](CCC=C(C)C)(O)C)O)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O	0.11	0.0
Compound_93	OC(=O)CCCCC1SSCC1	0.02	0.0
Compound_94	O=N(=O)OCCOCCOCCON(=O)=O	0.86	1.0
Compound_95	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN	0.0	0.0
Compound_96	O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O	0.6	1.0
Compound_97	OC(=O)COc1ccc(c(c1Cl)Cl)C(=O)c1cccs1	0.21	0.0
Compound_98	CCC1NC(=O)c2c(N1)cc(c(c2)S(=O)(=O)N)Cl	0.01	0.0
Compound_99	CSCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)CN	0.0	0.0
Compound_100	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC	0.05	0.0
Compound_101	CN(C(=O)N[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C=O)N=O	0.05	0.0
Compound_102	NCCC#N	0.21	0.0
Compound_103	OCC1OC(C(C1OP(=O)(OC(CNC(=O)CCC1(C)/C/2=C(\C)/C3=N/C(=C\C4=N/C(=C(\C5=NC(C(C1CC(=O)N)[N-]2)(C)C(C)(CC(=O)N)C5CCC(=O)N)/C)/C(C4CCC(=O)N)(C)CC(=O)N)/C(C3CCC(=O)N)(C)C)C)O)O)n1cnc2c1cc(C)c(c2)C	0.0	0.0
Compound_104	OCC(C(C(C1SCC(N1)C(=O)O)O)O)O	0.03	0.0
Compound_105	[Cl-]	0.91	1.0
Compound_106	[Cl-]	0.91	1.0
Compound_107	Clc1cccc(c1)N1CCN(C1=O)CCN1CC(C1)(C)C	0.07	0.0
Compound_108	CN(Cc1cc(CN(C)C)c(c(c1)CN(C)C)O)C	0.04	0.0
Compound_109	OC(=O)CC/C=C/[C@@H]1CC=C[C@@]2(O1)CC[C@]1(O2)O[C@H]2C[C@@H](O[C@H]2C[C@@H]1C)[C@@H]([C@]1(O)O[C@@H]([C@H](C[C@H]1C)C)C(=C)C[C@]12C[C@H](C)C[C@H](O1)[C@H]1[C@@H](O2)C[C@]2(O1)NC[C@H](C[C@H]2C)C)O	0.02	0.0
Compound_110	O=N(=O)c1ccccc1NCCC12CCCN2CCC1	0.15	0.0
Compound_111	ClCCN(C(=O)NC[C@H]1O[C@H](OC)[C@@H]([C@H]([C@@H]1O)O)O)N=O	0.02	0.0
Compound_112	ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl	0.25	0.0
Compound_113	CC(=O)c1c(C)c2cnc(nc2n(c1=O)C1CCCC1)Nc1ccc(cn1)N1CCNCC1	0.0	0.0
Compound_114	CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O	0.02	0.0
Compound_115	C=CCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.74	1.0
Compound_116	Fc1ccc(cc1)[C@@H]1CCNC[C@H]1COc1ccc2c(c1)OCO2	0.95	1.0
Compound_117	C[C@@H](C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.0	0.0
Compound_118	OCCC1C(C)(O)CCC2C1(C)CCCC2(C)C	0.26	0.0
Compound_119	O	0.96	1.0
Compound_120	NC(=NCCC[C@@H](C(=O)N1CC[C@H](C[C@@H]1C(=O)O)C)NS(=O)(=O)c1cccc2c1NCC(C2)C)N	0.01	0.0
Compound_121	COc1ccc(cc1c1c(O)cc(c2c1oc(cc2=O)c1ccc(cc1)O)O)c1cc(=O)c2c(o1)cc(cc2O)OC	0.96	1.0
Compound_122	c1ccc2c(c1)[nH]c1c2ccnc1	0.69	1.0
Compound_123	Cc1coc2c1C(=O)C(=O)c1c2ccc2c1cccc2C	0.96	1.0
Compound_124	CCOP(=S)(c1ccccc1)Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_125	C#C[C@]1(O)CCC2[C@]1(C)CCC1C2CCC2[C@]1(C)Cc1cn3c(nc1C2)nc1c3cccc1	0.05	0.0
Compound_126	CC1NCCN(C1)c1cc2c(c(c1F)C)c(=O)c(cn2C1CC1)C(=O)O	0.0	0.0
Compound_127	O=CC(=O)C	0.78	1.0
Compound_128	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN(Cc1ccccc1)C)C	0.03	0.0
Compound_129	COc1cc(ccc1Nc1ncc(c(n1)Nc1ccccc1P(=O)(C)C)Cl)N1CCC(CC1)N1CCN(CC1)C	0.01	0.0
Compound_130	COc1ccc(cc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O	0.96	1.0
Compound_131	CCCCCCCCCCCCC/C=C/C(C(O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O[C@]1(C[C@H](O)[C@H]([C@@H](O1)C(C(CO[C@@]1(C[C@@H](O)[C@@H]([C@H](O1)C(C(CO)O)O)N)C(=O)O)O)O)N)C(=O)O)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1NC(=O)C)O[C@H]1O[C@@H](CO)[C@H]([C@H]([C@@H]1O)O)O)O)CNC(=O)CCCCCCCCCCCCCCCCC)O	0.01	0.0
Compound_132	CC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.02	0.0
Compound_133	CCCCCN(C(=O)NCCCc1ccncc1)CCC12CC3CC(C2)CC(C1)C3	0.08	0.0
Compound_134	OC[C@@H](C(=O)N([C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)CC(=O)N)Cc1ccc(cc1)O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.05	0.0
Compound_135	NC(=O)OCC[N+](C)(C)C	0.0	0.0
Compound_136	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)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)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)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)[C@H](O)C)C(C)C)CC(C)C)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)Cc1nc[nH]c1)CCCNC(=N)N)CC(C)C)CO)C)Cc1ccc(cc1)O)Cc1ccc(cc1)O)CCCNC(=N)N)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)C)CC(=O)O)CCC(=O)O)C)CCC(=O)O)NC(=O)[C@@H](N)C	0.01	0.0
Compound_137	[Cl-]	0.91	1.0
Compound_138	O=C([C@@H](c1ccc(cc1)O)N)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.01	0.0
Compound_139	CO[C@@H]1[C@@H](OC)[C@H](O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)O[C@@H]2[C@@H](O[C@H]([C@@H]([C@H]2OC)OC)O[C@@H]2[C@@H](COS(=O)(=O)O)O[C@@H]([C@@H]([C@H]2OS(=O)(=O)O)OS(=O)(=O)O)OC)C(=O)O)O[C@@H]([C@H]1O[C@H]1O[C@H](COS(=O)(=O)O)[C@H]([C@@H]([C@H]1OC)OC)OC)C(=O)O	0.18	0.0
Compound_140	CC(=C)C1CCC2(C1C1CCC3C(C1(C)CC2O)(C)CCC1C3(C)CCC(C1(C)C)O)C	0.02	0.0
Compound_141	Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCOCC1	0.04	0.0
Compound_142	Fc1ccc(cc1)c1sc(cc1c1ccc(cc1)S(=O)(=O)C)Br	0.63	1.0
Compound_143	CC[C@@H](C(=O)O[C@H]1CCC=C2[C@H]1[C@@H](CC[C@@H]1C[C@@H](O)CC(=O)O1)[C@H](C=C2)C)C	0.79	1.0
Compound_144	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(SC)nc2N	0.02	0.0
Compound_145	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/N=C/2\CC[C@@]3([C@@]56[C@H]2Oc2c6c(C[C@H]3N(CC5)CC=C)ccc2O)O)/CC4)c(cc1)O)O	0.02	0.0
Compound_146	[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.03	0.0
Compound_147	CN1C(=O)CC(C1=O)(C)c1ccccc1	0.07	0.0
Compound_148	CN(CC(CN1c2ccccc2Sc2c1cccc2)C)C	0.0	0.0
Compound_149	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)OCCCCON(=O)=O)C	0.8	1.0
Compound_150	[O-]S(=S)(=O)[O-]	0.49	0.0
Compound_151	O=C(Nc1ccc(cc1)O)/C=C(/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C)\C	0.35	0.0
Compound_152	O=C(Nc1cc(F)c2c(c1O)C(=C1[C@@H](C2)C[C@@H]2[C@@](C1=O)(O)C(=C(C(=O)[C@H]2N(C)C)C(=O)N)O)O)CN1CCCC1	0.01	0.0
Compound_153	OCC1OC(OC2OC=CC3C2C2(CO)OC2C3OC(=O)c2ccc(c(c2)OC)O)C(C(C1O)O)O	0.38	0.0
Compound_154	COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.03	0.0
Compound_155	O=C1CN=C(c2c(N1)ccc(c2)Cl)c1ccccc1	0.03	0.0
Compound_156	O=NN(CC(=O)C)CC(=O)C	0.3	0.0
Compound_157	ONc1ccc(c(c1)Cl)Cl	0.84	1.0
Compound_158	CC(c1cc(/C=C/2\SC(=N)NC2=O)cc(c1O)C(C)(C)C)(C)C	0.21	0.0
Compound_159	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]2CCC2=CC(=O)C=C[C@]12C)F	0.27	0.0
Compound_160	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]2CCC2=CC(=O)C=C[C@]12C)F	0.11	0.0
Compound_161	COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C	0.03	0.0
Compound_162	C=CCN1CC[C@@]23[C@@]4([C@H]1Cc1c3c(O[C@H]2/C(=N/NC(=O)c2ccccc2)/CC4)c(cc1)O)O	0.0	0.0
Compound_163	C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.0	0.0
Compound_164	CCCC1O[C@H]2[C@](O1)(C(=O)CO)[C@@]1([C@@H](C2)[C@@H]2CCC3=CC(=O)C=C[C@@]3([C@H]2[C@H](C1)O)C)C	0.91	1.0
Compound_165	CCC1(C(=O)NC(=O)N(C1=O)C)c1ccccc1	0.02	0.0
Compound_166	NNc1nnc2c(c1)CN(CC2)C(=O)c1ccccc1	0.04	0.0
Compound_167	O=C(N1CCC2(C(C1)F)CCN(C2=O)C1=C(C)C(=O)OC1)OC(C)(C)C	0.13	0.0
Compound_168	CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.01	0.0
Compound_169	CCC(=O)C1(CCN(CC1)C)c1cccc(c1)O	0.08	0.0
Compound_170	c1ccc(cc1)NN=Nc1ccccc1	0.73	1.0
Compound_171	CC(=O)OC(OC(=O)C(c1ccc(c(c1)F)c1ccccc1)C)C	0.85	1.0
Compound_172	CCN(CCCN(C(=O)NCCN(CC)CC)CCS(=O)(=O)c1ccccc1)CC	0.12	0.0
Compound_173	Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(=O)[nH]c2c1cccc2	0.01	0.0
Compound_174	CCCCCCCN(CCCC(c1ccc(cc1)NS(=O)(=O)C)O)CC	0.0	0.0
Compound_175	FCCCCCn1cc(c2c1cccc2)C(=O)c1cccc2c1cccc2	0.35	0.0
Compound_176	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_177	CO[C@H]1CC=C2[C@]3(C1)N(CC2)CCC1=C3CC(=O)OC1	0.06	0.0
Compound_178	O=C(N(C)C)Oc1cccc(c1)[N+](C)(C)C	0.02	0.0
Compound_179	OC(=O)c1ccc(cc1)N	0.01	0.0
Compound_180	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@H]3[C@H]2[C@@H](C)[C@H](C3)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O	0.76	1.0
Compound_181	OCCN(c1c(I)c(C(=O)NCC(CO)O)c(c(c1I)C(=O)NCC(CO)O)I)C(=O)CO	0.01	0.0
Compound_182	CCCCc1nc(C)c(c(=O)n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)CC(=S)N(C)C	0.04	0.0
Compound_183	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC	0.62	1.0
Compound_184	OC(COC(=O)C(=C)C)COc1ccc(cc1)C(c1ccc(cc1)OCC(COC(=O)C(=C)C)O)(C)C	0.68	1.0
Compound_185	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_186	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.25	0.0
Compound_187	CCc1cccc(c1)N	0.94	1.0
Compound_188	CNS(=O)(=O)CCc1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C	0.01	0.0
Compound_189	OC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N(C(=O)[C@H](NC1=O)Cc1ccccc1)C)C(C)C	0.02	0.0
Compound_190	OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O	0.01	0.0
Compound_191	CO[Si](O[Si](C)(C)C)(C)C	0.06	0.0
Compound_192	NC(=O)NC1N=C(NC1=O)O[Al]	0.06	0.0
Compound_193	O=C(c1ccc2c(c1)nccn2)N1CCCCC1	0.05	0.0
Compound_194	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)C	0.01	0.0
Compound_195	CN([C@H](Cc1ccccc1)C)Cc1ccccc1	0.01	0.0
Compound_196	O=C(C(c1ccccc1)(C1CCCC1)O)OC1CC[N+](C1)(C)C	0.01	0.0
Compound_197	NC(=NCCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N)CCCN=C(N)N)C)CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C)CSSC[C@@H](C(=O)O)N)C)CCCN=C(N)N)N	0.07	0.0
Compound_198	O=C1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C(=C1)C)C)CC[C@]1([C@H]3CC[C@@H]1O)C	0.05	0.0
Compound_199	O=c1cccc2n1C[C@@H]1CNC[C@H]2C1	0.0	0.0
Compound_200	O=CNc1coc2c(c1=O)cc(c(c2)NS(=O)(=O)C)Oc1ccccc1	0.28	0.0
Compound_201	COc1cc(/C=C/c2cc(O)cc(c2)O)ccc1O	0.94	1.0
Compound_202	CCCN(c1cc(C)nc2n1nc(c2c1cnc(cc1C)N(C)C)C)CCC	0.02	0.0
Compound_203	F[Sn]F	0.98	1.0
Compound_204	OCCOCCN1CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1	0.0	0.0
Compound_205	COC1=CC(=O)C(=C1O)C(=O)/C=C/c1ccccc1	0.71	1.0
Compound_206	Nc1cc(N)c(cc1N)N	0.69	1.0
Compound_207	O=C(O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)/C=C/c1ccc(c2c1[C@H](C(=O)O[C@@H](C(=O)[O-])Cc1ccc(c(c1)O)O)[C@H](O2)c1ccc(c(c1)O)O)O	0.55	1.0
Compound_208	C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1C(=CCCC1(C)C)C)\C	0.77	1.0
Compound_209	CC[C@H](N1C[C@@H](CC1=O)C=C(F)F)C(=O)N	0.12	0.0
Compound_210	COc1cc2CCN(Cc2cc1OC)c1cc(N)c2c(n1)cc(c(c2)OC)OC	0.0	0.0
Compound_211	CSCCC(C(=O)N)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(NC(=O)C(Cc1ccc(cc1)O)N)C	0.01	0.0
Compound_212	O=C(N(C)C)Oc1cc(cc(c1)OC(=O)N(C)C)C(CNC(C)(C)C)O	0.0	0.0
Compound_213	OCCOC(=O)CCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(O2)(C)CCCC(CCCC(CCCC(C)C)C)C	0.63	1.0
Compound_214	CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	0.0	0.0
Compound_215	OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@H](C2)O	0.23	0.0
Compound_216	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.09	0.0
Compound_217	OCC(=O)C1(O)CC(OC2CC(N)C(C(O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.14	0.0
Compound_218	OCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@H](N)[C@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC	0.03	0.0
Compound_219	CC[C@H](/C=C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O)O	0.14	0.0
Compound_220	CN1CCN(CC1)c1cccc2c1[nH]cc2S(=O)(=O)c1ccccc1	0.07	0.0
Compound_221	OC/C(=C/CC[C@H]([C@H]1CC[C@@]2([C@]1(C)CC=C1C2=CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)O)C)C)/C	0.02	0.0
Compound_222	OC[C@H]([C@H]([C@@H]([C@H](C=O)F)O)O)O	0.26	0.0
Compound_223	COc1ccc(nn1)NS(=O)(=O)c1ccc(cc1)N	0.05	0.0
Compound_224	OC(=O)Cc1csc(n1)c1ccc(cc1)Cl	0.76	1.0
Compound_225	[In]	0.99	1.0
Compound_226	OC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)C=C[C@]12C	0.09	0.0
Compound_227	CC(Cn1c(=O)n(C)c(=O)c2c1nc[nH]2)C	0.85	1.0
Compound_228	CCCCCOc1cc2c(cc1c1cc(/C=C/C(=O)O)ccc1O)C(C)(C)CCC2(C)C	0.81	1.0
Compound_229	NCCc1c[nH]c2c1cccc2	0.01	0.0
Compound_230	O[C@@H]1CC[C@@H](O)[C@H](O)C[C@H](O)C[C@]2(O)C[C@H](O)[C@H]([C@@H](O2)C[C@H](/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H]([C@H]([C@H]([C@@H](OC(=O)C[C@@H](C1)O)C)C)O)C)O[C@@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O)C(=O)O	0.0	0.0
Compound_231	CN1CCN(CC1)C1=Nc2ccccc2Nc2c1cc(Cl)cc2	0.0	0.0
Compound_232	CC(=CCc1c(oc2c(c1=O)c(O)cc(c2[C@H]1C=C(C)C[C@H]([C@@H]1C(=O)c1ccc(cc1O)O)c1ccc(cc1O)O)O)c1ccc(cc1O)O)C	0.95	1.0
Compound_233	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)OP(=O)(O)O)[C@@H](Cl)C)C	0.01	0.0
Compound_234	CCCC[Sn](O[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC	0.91	1.0
Compound_235	OCC(COC(=O)c1ccccc1Nc1ccnc2c1cccc2C(F)(F)F)O	0.01	0.0
Compound_236	NCCSSCCN	0.33	0.0
Compound_237	CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC	0.56	1.0
Compound_238	Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)Cc2c1[nH]c1c2C[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)CC2CC2)ccc1O)O)CC1CC1	0.07	0.0
Compound_239	CCCCCCC(=O)O[C@@]1(C#C)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@H]12	0.51	1.0
Compound_240	C[C@@H]1CCC[C@@H](N1CCCC(c1ccccn1)(c1ccccc1)O)C	0.01	0.0
Compound_241	CCCN[C@H]1CCc2c(C1)sc(n2)N	0.01	0.0
Compound_242	OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O	0.04	0.0
Compound_243	CCC(C(=O)O[C@@]1(C=O)C[C@@H](C)C=C2[C@H]1[C@@H](CCC1C[C@@H](O)CC(=O)O1)C(C=C2)C)(C)C	0.28	0.0
Compound_244	COc1cc2c(cc1OC)CCN([C@@H]2Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]1N(C)CCc2c1cc(OC)c(c2)OC)C	0.08	0.0
Compound_245	CC1Nc2cc(Cl)c(cc2C(=O)N1c1ccccc1C)S(=O)(=O)N	0.0	0.0
Compound_246	CC(Oc1ccc2c(c1)oc1c(c2=O)cc(cc1)C(=O)O)C	0.87	1.0
Compound_247	N#Cc1ccc(nc1)NCCNc1ncc(c(n1)c1ccc(cc1Cl)Cl)c1ncc([nH]1)C	0.15	0.0
Compound_248	OC(COc1cccc2c1cccc2)CNC(C)C	0.0	0.0
Compound_249	N#CNC(=NC)NCCSCc1nc[nH]c1C	0.0	0.0
Compound_250	NC(=O)N	0.02	0.0
Compound_251	COC(=O)CCc1ccc(cc1)OCC(CNC(C)C)O	0.0	0.0
Compound_252	CCNC(=O)CCC/C=C\C[C@H]1[C@@H](O)C[C@H]([C@@H]1/C=C/[C@H](CCc1ccccc1)O)O	0.03	0.0
Compound_253	COc1cc2c(cc1OS(=O)(=O)N)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OS(=O)(=O)N)C	0.1	0.0
Compound_254	C=CC1=C(C)C2=Cc3[n-]c(c(c3C=C)C)C=C3N=C(C=c4[n-]c(=CC1=N2)c(C)c4CCC(=O)[O-])C(=C3C)CCC(=O)[O-]	0.13	0.0
Compound_255	CCCCCCCC(=O)[C@H]1C(=O)O[C@@]2([C@@H]1CC1=C(C2=O)COC(=C1)/C=C/C)C	0.48	0.0
Compound_256	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.03	0.0
Compound_257	O=CN1c2cc(OC)c(cc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.03	0.0
Compound_258	OC(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)O	0.28	0.0
Compound_259	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_260	CCC1C2Cc3c(C1(CC)CCN2CC1CC1=C)cc(cc3)O	0.2	0.0
Compound_261	O=CN1c2c(OC)c(ccc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.03	0.0
Compound_262	CC1CS(=O)(=O)CCN1/N=C/c1ccc(o1)N(=O)=O	0.01	0.0
Compound_263	C=CCOc1ccc(cc1Cl)CC(=O)O	0.93	1.0
Compound_264	CCn1cc(C(=O)O)c(=O)c2c1nc(C)cc2	0.0	0.0
Compound_265	Nc1ccn(c(=O)n1)[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O	0.01	0.0
Compound_266	Fc1cc2c(cc1N1CCNCC1)n(cc(c2=O)C(=O)O)C1CC1	0.0	0.0
Compound_267	Cc1c2ccc3c(c2c(c2c1cccc2)C)cccc3	1.0	1.0
Compound_268	Oc1cc(O)c2c(c1)oc(cc2=O)c1cc(O)c(c(c1)O)O	0.97	1.0
Compound_269	CCC#CC[C@@H]([C@@H](C#C[C@H]1[C@H](O)C[C@H]2[C@@H]1C/C(=C/COCC(=O)O)/C2)O)C	0.17	0.0
Compound_270	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_271	COCC(O)C	0.97	1.0
Compound_272	Nc1nc2c(n1C)ccc1c2cccn1	0.51	1.0
Compound_274	CCCCCCCCCCCCOCCOS(=O)(=O)[O-]	0.82	1.0
Compound_275	CN(CCc1ccc(c(c1)Cl)Cl)CCN1CCCC1	0.04	0.0
Compound_276	c1ccc(cc1)C#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	0.95	1.0
Compound_277	ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl	0.99	1.0
Compound_278	O=C(C(c1cccs1)(c1cccs1)O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2	0.01	0.0
Compound_279	OC(=O)[C@H](Cn1oc(=O)[nH]c1=O)N	0.0	0.0
Compound_280	CNCCc1c[nH]c2c1cc(O)cc2	0.03	0.0
Compound_281	COc1ccc2c3c1O[C@@H]1[C@@]3(CCN(C2)C)C=C[C@@H](C1)O	0.0	0.0
Compound_282	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(OCC[N+](C)(C)C)[O-])O	0.22	0.0
Compound_283	Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C	0.02	0.0
Compound_284	CCCN(C1CCc2c(C1)c(O)ccc2)CCC	0.01	0.0
Compound_285	FCC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C	0.03	0.0
Compound_286	O=c1ccoc(c1[O-])C	0.06	0.0
Compound_287	CNC[C@@H](c1ccc(c(c1)O)O)O	0.04	0.0
Compound_288	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1n[nH]c(=O)[nH]1)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.01	0.0
Compound_289	[Be]	0.99	1.0
Compound_290	Clc1ccc(c(c1)c1nc(N)nc(n1)N)Cl	0.93	1.0
Compound_291	NCCCNCCCCN	0.09	0.0
Compound_292	Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O)O	0.91	1.0
Compound_293	O=c1cc(n(n1c1ccccc1)C)C	0.08	0.0
Compound_294	COc1ccc(cc1N1CCNCC1)S(=O)(=O)Nc1cc(Cl)cc(c1OC)Cl	0.01	0.0
Compound_295	CCCCCCOc1cc(C)c(c(c1C)C)O	0.49	0.0
Compound_296	COC(=O)[C@@H]1C2=c3c(=C1[O-])c(c([n-]3)C=C1N=C(C(=C1CC)C)C=C1N=C(C=C3N=C2[C@@H](CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)[C@@H]3C)C(=C1C=C)C)C	0.1	0.0
Compound_297	Cc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)C)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.99	1.0
Compound_298	CCOP(=S)(O/N=C(/c1ccccc1)\C#N)OCC	0.78	1.0
Compound_299	OCC(=O)[C@@]12OC(O[C@@H]1C[C@@H]1[C@]2(C)C[C@H](O)[C@]2([C@H]1C[C@@H](C1=CC(=O)C=C[C@]21C)F)F)(C)C	0.01	0.0
Compound_300	CCC	0.96	1.0
Compound_301	C=CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CCCC[C@H]12	0.41	0.0
Compound_302	C[Hg]C	0.99	1.0
Compound_303	[O-]C(=O)C(c1ccc(c(c1)F)c1ccccc1)C	0.74	1.0
Compound_304	CC[C@H](NCCN[C@H](CO)CC)CO	0.94	1.0
Compound_305	c1ccc(cn1)C1=NCCCC1	0.13	0.0
Compound_306	CC(=O)O[C@@H]1[C@H](OC(=O)C)[C@H](O[C@H]1n1ccc(=O)[nH]c1=O)COC(=O)C	0.02	0.0
Compound_307	Clc1ccc(c(c1Cl)Cl)c1cccc(c1Cl)Cl	1.0	1.0
Compound_308	CC(=O)OC[C@]12CCC(=C[C@H]1O[C@H]1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C	0.26	0.0
Compound_309	Cc1cc(C)cc(c1)C	0.99	1.0
Compound_310	OC(COc1cccc2c1N(CCC2)C(=O)c1cccnc1)CNC(C)C	0.01	0.0
Compound_311	CC(=O)OCC1OC([S-])C(C(C1OC(=O)C)OC(=O)C)OC(=O)C	0.05	0.0
Compound_312	COC(=O)/C=C/c1ccc(c(c1)OC)O	0.82	1.0
Compound_313	NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N	0.2	0.0
Compound_314	CC(Cc1ccc2c(c1)cc[nH]2)N	0.69	1.0
Compound_315	OC[C@H]([C@H]([C@H](Cn1c2cc(C)c(cc2nc2c1nc(=O)[nH]c2=O)C)O)O)O	0.0	0.0
Compound_316	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)[C@@H](Cl)C)C	0.03	0.0
Compound_317	CCC[C@H]1CN([C@@H](C1)C(=O)N[C@@H]([C@H]1O[C@H](SC)[C@@H]([C@H]([C@H]1O)O)O)C(Cl)C)C	0.03	0.0
Compound_318	CO[C@@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@H]([C@@H]1NOS(=O)(=O)O)O)O[C@@H]1O[C@H](C(=O)O)[C@@H]([C@H]([C@@H]1OS(=O)(=O)O)O)OC	0.11	0.0
Compound_319	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2C(=O)C)C)C	0.21	0.0
Compound_320	OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@H](O[C@H](O[C@@H]4[C@H](O[C@H](O[C@@H]5[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2O)O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4O)CO)[C@@H]([C@H]3O)O)CO	0.22	0.0
Compound_321	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)N)C)CCCCNC(C)C)CC(C)C)Cc1ccc(cc1)NC(=O)N)Cc1ccc(cc1)NC(=O)[C@@H]1CC(=O)NC(=O)N1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)[C@@H](Cc1ccc2c(c1)cccc2)NC(=O)C)Cc1ccc(cc1)Cl)Cc1cccnc1	0.05	0.0
Compound_322	CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC	0.02	0.0
Compound_323	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCN1CCCCC1)c1ccc(cc1)O	0.51	1.0
Compound_324	OC(=O)[C@H](Cc1cc(I)c(c(c1)I)Oc1ccc(c(c1)I)O)N	0.01	0.0
Compound_325	CCN(C(=S)SSC(=S)N(CC)CC)CC	0.96	1.0
Compound_326	C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)CNS(=O)(=O)N)O	0.01	0.0
Compound_327	CCC[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1c(C2=O)cccc1O	0.63	1.0
Compound_328	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C	0.01	0.0
Compound_329	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@H]1OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=O)[O-])[C@H]([C@@H]([C@H]1O)O)O)NC(=O)C	0.02	0.0
Compound_330	N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.0	0.0
Compound_331	CCC(=C)C(=O)c1ccc(c(c1Cl)Cl)OCC(=O)O	0.69	1.0
Compound_332	N1CCNCC1	0.02	0.0
Compound_333	O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCC=C(C)C)C)C)C1)C	0.45	0.0
Compound_334	OC(=O)[C@H](CSC(=C(Cl)Cl)Cl)N	0.04	0.0
Compound_335	OC[C@H]1O[C@@H](O[C@H]2C[C@]3(C)[C@@H]([C@@]4([C@@H]2C(C)(C)[C@@H](O)CC4)C)C[C@H]([C@H]2[C@@]3(C)CC[C@@H]2C(=C)CCC=C(C)C)O)[C@@H]([C@H]([C@@H]1O)O)O	0.2	0.0
Compound_336	NO	0.72	1.0
Compound_337	Oc1ccc(cc1)NC(=O)c1ccc(cc1O)O	0.84	1.0
Compound_339	Cl[Hg]c1ccccc1	1.0	1.0
Compound_340	Fc1ccc(cc1)CNc1ncnc2c1cc(F)cc2	0.77	1.0
Compound_341	CCCC(C1(CC)C(=O)NC(=NC1=O)[S-])C	0.01	0.0
Compound_342	CCC(=O)O[C@H]1[C@@H](O[C@@H](C[C@@H]1N(C)C)C)O[C@@H]1[C@@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@@H](C)C(=O)O[C@H](CC)[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]1(C)O)C)C)O)(C)O	0.02	0.0
Compound_343	O1CC1c1ccccc1	0.99	1.0
Compound_344	OC(COc1ccc(cc1C(=O)C)NC(=O)C)CNC(C)C	0.0	0.0
Compound_345	CCCCCC/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)C=CC1=O	0.1	0.0
Compound_346	OCOCCOCCO	0.95	1.0
Compound_347	CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C	0.85	1.0
Compound_348	[OH-]	0.9	1.0
Compound_349	CC(=O)NCCS	0.26	0.0
Compound_350	CCCCCCCCCCCCCC(=O)OC(C)C	0.91	1.0
Compound_351	CN=C(N1N=C([C@H](C1)c1ccccc1)c1ccc(cc1)Cl)NS(=O)(=O)c1ccc(cc1)Cl	0.22	0.0
Compound_352	O=C(c1ccc(cc1)F)CCCN1CCC(CC1)(N1CCCCC1)C(=O)N	0.0	0.0
Compound_353	OC(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.0	0.0
Compound_354	OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C(=O)O)O[C@H]2CC[C@]3(C([C@@]2(C)CO)CC[C@@]2(C3CC=C3[C@@]2(C)C[C@H]([C@@]2(C3CC(C)(C)[C@H]([C@@H]2OC(=O)C)OC(=O)/C(=C\C)/C)CO)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O	0.06	0.0
Compound_355	O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C	0.04	0.0
Compound_356	O=C(C1=C(O)[C@H]2[C@]34[C@](C1)(O)[C@@H](Cc1c4c(O2)c(O)cc1)N(CC3)CC1CC1)NC(c1onc(n1)c1ccccc1)(C)C	0.0	0.0
Compound_357	O=C1NC(=O)C(=C1c1cn(c2c1cccc2)C1CCN(CC1)Cc1ccccn1)c1cn(c2c1cccc2)C	0.01	0.0
Compound_358	CCNCCCCNCC1CC1CNCCCCNCC	0.73	1.0
Compound_359	COC(=O)N[C@@H](C(C)(C)C)C(=O)NN(Cc1ccc(cc1)c1ccccn1)C[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O	0.01	0.0
Compound_360	NC[C@@H](NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F	0.02	0.0
Compound_361	CCCCCCCCCCCCN1CCCCCC1=O	0.68	1.0
Compound_362	OC(=O)CCS[C@H](c1cccc(c1)/C=C/c1ccc2c(n1)cc(cc2)Cl)SCCC(=O)N(C)C	0.03	0.0
Compound_363	CC(=O)Oc1ccc(cc1I)Oc1c(I)cc(cc1I)C(=O)O	0.97	1.0
Compound_364	C1CCn2c(CC1)nnn2	0.04	0.0
Compound_365	CCCC(C1(CC=C)C(=O)[N-]C(=O)NC1=O)C	0.03	0.0
Compound_366	Cl[Sn]Cl	0.99	1.0
Compound_367	CCOc1ccc2c(c1C(=O)N[C@@H]1C(=O)N3[C@@H]1SC([C@@H]3C(=O)[O-])(C)C)cccc2	0.0	0.0
Compound_368	COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)c1ccccc1	0.02	0.0
Compound_369	CCC(c1ccc(cc1)N1Cc2c(C1=O)cccc2)C(=O)O	0.06	0.0
Compound_370	N#CNC(=NCc1ccc(nc1)Cl)C	0.08	0.0
Compound_371	COCCCOc1cc(ccc1OC)C[C@H](C(C)C)C[C@@H]([C@H](C[C@@H](C(=O)NCC(C(=O)N)(C)C)C(C)C)O)N	0.03	0.0
Compound_372	Nc1ccc2c(n1)n1cccc(c1n2)C	0.48	0.0
Compound_373	Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O	0.91	1.0
Compound_374	NC(=O)[C@H]([C@H](C(=O)N[C@H]1N=C(c2ccccc2)c2c(N(C1=O)C)cccc2)CCC(F)(F)F)CCC(F)(F)F	0.0	0.0
Compound_375	NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)Cc1ccccc1)CC(C)C)CCN)[C@H](O)C)NC(=O)[C@H](C(O)C)NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN	0.02	0.0
Compound_376	C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)/[C@@H]([C@H](/C=C\C=C(\C(=O)NC(=CC1=O)C2=O)/C)OC)OC(=O)N	0.03	0.0
Compound_377	NC[C@H](CC(=O)O)CC(C)C	0.02	0.0
Compound_378	[O-]S(=O)CNc1ccc(cc1)S(=O)(=O)c1ccc(cc1)NCS(=O)[O-]	0.54	1.0
Compound_379	O=C1c2c(ccc3c2CCCC3(C)C)c2c(C1=O)c(C)c(o2)S(=O)(=O)[O-]	0.89	1.0
Compound_380	N#CC[C@]1(O)CC[C@@H]2[C@]1(C)CCC1=C3CCC(=O)C=C3CC[C@@H]21	0.19	0.0
Compound_381	O=C[C@H]1C(=CC[C@@H]2[C@]1(C)CCCC2(C)C)C=O	0.61	1.0
Compound_382	Cc1sc(nc1C)[n+]1nc(nn1c1ccccc1)c1ccccc1	0.48	0.0
Compound_383	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O	0.59	1.0
Compound_384	COc1cc2OCOc2cc1CC/C=C/C(=O)N1CCCCC1	0.84	1.0
Compound_385	O=C1C=CC(=O)C=C1	0.81	1.0
Compound_386	CO[C@H]1C[C@H](O[C@H]2[C@@H](C)/C=C/C=C/3\CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](C/C=C/2\C)O[C@]2(C3)CC[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	0.13	0.0
Compound_387	Clc1cc(Cl)c(cc1c1cc(Cl)c(c(c1)Cl)Cl)Cl	1.0	1.0
Compound_388	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](CN)[C@H]([C@@H]([C@H]1N)O)O)N	0.0	0.0
Compound_389	CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cccnc1)N)C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)c1cccnc1)N)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(c(c1)Cl)Cl)N)CC(=O)N)Cc1ccccc1)CC(C)C	0.07	0.0
Compound_390	CO/N=C(\c1csc(n1)N)/C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C	0.0	0.0
Compound_391	CO/N=C(/c1csc(n1)N)\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])COC(=O)C	0.0	0.0
Compound_392	NCCCC(=O)OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.02	0.0
Compound_393	C[Hg]Cl	0.98	1.0
Compound_394	O=C(Cc1ccccc1)N[C@@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)C(=O)C	0.02	0.0
Compound_395	COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_396	CN1CCN(CC1)c1c(F)cc2c3c1OC[C@@H](n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_397	CN(C(=O)N[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)N=O	0.03	0.0
Compound_398	CO/C=C(\[C@H]1C[C@@H]2N(C[C@H]1CC)CC[C@@]12Nc2c(C1=O)c(OC)ccc2)/C(=O)OC	0.02	0.0
Compound_399	Clc1cnc(c(c1)Cl)Oc1ccc(cc1)Oc1ncc(cc1Cl)Cl	0.99	1.0
Compound_400	COP(=O)(Oc1ccc(cc1)N(=O)=O)OC	1.0	1.0
Compound_401	COc1ccc(cc1N)N	0.95	1.0
Compound_402	O=c1[nH]c2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2	0.0	0.0
Compound_403	O=N(=O)c1ccc(cc1)c1ccccc1	0.99	1.0
Compound_404	CN[C@H]([C@@H](c1ccccc1)O)C	0.01	0.0
Compound_405	CN[C@H]([C@H](c1ccccc1)O)C	0.01	0.0
Compound_406	COC(=O)C=C	0.98	1.0
Compound_407	OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)NC(=O)c1c(I)c(NC(=O)C)c(c(c1I)N(C(=O)C)C)I	0.04	0.0
Compound_408	Fc1ccc(cc1)[C@H]1[C@H](OCCN1Cc1[nH]c(=O)n(n1)P(=O)(O)O)O[C@@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C	0.01	0.0
Compound_409	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)C	0.99	1.0
Compound_410	[Pt]	0.99	1.0
Compound_411	C/C=C/C=C/C=O	0.98	1.0
Compound_412	CC1CCN=C(S1)N	0.02	0.0
Compound_413	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_414	CN	0.93	1.0
Compound_415	[O-][Cl](=O)(=O)=O	0.93	1.0
Compound_416	COc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.99	1.0
Compound_417	O=C1NCCNC1c1cccs1	0.01	0.0
Compound_418	CC1=C[C@H]2[C@@H](CC1)[C@](C)(O)CCCC2(C)C	0.16	0.0
Compound_419	CCC[C@@](C(=O)C(=O)NC1CC1)(NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1)[2H]	0.02	0.0
Compound_420	CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1	0.0	0.0
Compound_421	NCCCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)N1CCCC1C(=O)N)C(O)C)CO)C(O)C)CC(=O)N)C(O)C)CCCNC(=N)N)Cc1ccc(cc1)O)C(O)C)CCC(=O)N)CC(C)C)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(C(C)C)NC(=O)C1CSSCC(N)C(=O)NC(CO)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCCN)CC(C)C)CO)CCC(=O)N)CCC(=O)O)CC(C)C)Cc1[nH]cnc1	0.03	0.0
Compound_422	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N)[C@H](O)C)CO)[C@H](O)C)CC(=O)N)[C@H](O)C)CCCNC(=N)N)Cc1ccc(cc1)O)[C@H](O)C)CCC(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@H](O)C)CO)CC(C)C)CC(=O)N)CC(C)C)CCCCN)CC(C)C)CO)CCC(=O)N)CCC(=O)O)CC(C)C)Cc1nc[nH]c1	0.03	0.0
Compound_423	COc1ccc(cc1)C(=Nc1ccccc1)Nc1ccccc1	0.52	1.0
Compound_424	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.0	0.0
Compound_425	OC[C@H]1O[C@@H]2[C@H]([C@@H]1O)Oc1n2ccc(=N)n1	0.03	0.0
Compound_426	c1cc2ccc3c4c2c(c1)ccc4ccc3	1.0	1.0
Compound_427	COc1cccc2c1cc(N(=O)=O)c1c2c2OCOc2cc1C(=O)O	0.64	1.0
Compound_428	C/C=C(/[C@@H]([C@@H](/C=C(/C=C/C/C(=C/Cc1[nH]c(OC)c(c(=O)c1C)OC)/C)\C)C)O)\C	0.23	0.0
Compound_429	CC[C@@H](C(=O)[C@H]([C@H]([C@@H](CCc1ccc(c(c1C(=O)O)O)C)C)O)C)[C@H]1O[C@](C[C@@H]1C)(CC)[C@H]1CC[C@]([C@@H](O1)C)(O)CC	0.36	0.0
Compound_430	Oc1c(O)cc(c2c1C(=O)c1ccccc1C2=O)O	0.99	1.0
Compound_431	CCCCCCCCCCCCCCCC(=O)OC(CO)CO	0.83	1.0
Compound_432	CCCCCNC(=O)c1coc(n1)[C@@H]1[C@H]2CC[C@@H]([C@@H]1Cc1ccccc1CCC(=O)O)O2	0.0	0.0
Compound_433	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C)COc1ccccc1	0.0	0.0
Compound_434	Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2OP(=O)(O)O)C	0.3	0.0
Compound_435	CN(CC[C@]1(CCc2c([C@@H]1C(C)C)ccc(c2)F)OC(=O)C1CC1)CCCc1nc2c([nH]1)cccc2	0.02	0.0
Compound_436	Cc1cc(cnc1)C(=O)N	0.68	1.0
Compound_437	CC(=O)CN	0.2	0.0
Compound_438	Fc1ccc(c(c1)F)[C@]([C@H](c1ncncc1F)C)(Cn1cncn1)O	0.03	0.0
Compound_439	Fc1cccc(c1)COc1ccc(cc1Cl)Nc1ncnc2c1cc(cc2)c1ccc(o1)CNCCS(=O)(=O)C	0.03	0.0
Compound_440	O=C1CC[C@@]2([C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O)O	0.04	0.0
Compound_441	CN(CCCN1c2ccccc2CCc2c1cccc2)C	0.0	0.0
Compound_442	CCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC	0.52	1.0
Compound_443	OC(=O)C(c1ccccc1)C1CCCC1	0.35	0.0
Compound_444	C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3	0.03	0.0
Compound_445	CCCCCCCC/C=C\CCCCCCCC(=O)[O-]	0.89	1.0
Compound_446	O=N(=Nc1ccc(c(c1)Cl)Cl)c1ccc(c(c1)Cl)Cl	0.97	1.0
Compound_447	C#Cc1cncc(c1)[C@@H]1CCCN1C	0.04	0.0
Compound_448	CCC(=O)OC1(CCN(CC1)C)c1ccccc1	0.02	0.0
Compound_449	O=C(CC12CCCN2CCC1)Nc1c(C)cccc1C	0.02	0.0
Compound_450	ClC(C(F)(F)F)Br	0.98	1.0
Compound_451	OCC(=O)[C@@]12OC(O[C@H]1C[C@@H]1[C@]2(C)C[C@H](O)C2([C@H]1CCC1=CC(=O)C=C[C@]21C)F)(C)C	0.15	0.0
Compound_452	OC(=O)Cc1nn(Cc2nc3c(s2)ccc(c3)C(F)(F)F)c(=O)c2c1cccc2	0.01	0.0
Compound_453	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C	0.02	0.0
Compound_454	OC=O	0.76	1.0
Compound_455	c1ccc(cc1)c1nccc(c1)c1cn[nH]c1c1ccccn1	0.9	1.0
Compound_456	OC(=O)CCCCCCCC(=O)O	0.87	1.0
Compound_457	Oc1ccc(cc1)O	0.99	1.0
Compound_458	CCN(CCCOC(=O)C1(CC2CC1CC2)c1ccccc1)CC	0.07	0.0
Compound_459	[Cd]	1.0	1.0
Compound_460	O=C=Nc1cccc2c1cccc2	0.73	1.0
Compound_461	CCC(=O)O[C@@]1([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)C(=O)CCl	0.45	0.0
Compound_462	COc1ccc(c(c1)OC(C)C)C1=NC(C(N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.01	0.0
Compound_463	CC1CNCCN1S(=O)(=O)c1cccc2c1ccnc2	0.02	0.0
Compound_465	NCCCCC(C(=O)O)N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(C(O)C)N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(N=C(C(Cc1ccccc1)N)O)CCC(=N)O)O)COP(=O)(O)O)O)CCC(=O)O)O)CCC(=O)O)O)CCC(=N)O)O)CCC(=N)O)O)CCC(=N)O)O)O)CCC(=O)O)O)CC(=O)O)O)CCC(=O)O)O)CC(C)C)O)CCC(=N)O)O)CC(=O)O)O	0.05	0.0
Compound_466	Cc1cc(c(c(c1CC1=NCCN1)C)O)C(C)(C)C	0.0	0.0
Compound_467	Cn1sccc1=O	0.22	0.0
Compound_468	OCc1occ(c(=O)c1)O	0.9	1.0
Compound_469	Oc1ccc(cc1)C1(OS(=O)(=O)c2c1cccc2)c1ccc(cc1)O	0.98	1.0
Compound_470	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)O)[C@H](C)[C@H]([C@@]2(OC(=C(C)C2)[C@@H](C(=O)[C@]1(C)OC)C)C)O[C@@H]1O[C@H](C)C[C@@H]([C@H]1O)N(C(C)C)C	0.04	0.0
Compound_471	CC(=O)OCN=N(=O)C	0.75	1.0
Compound_472	NCCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.0	0.0
Compound_473	COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1	0.69	1.0
Compound_474	O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)[O-])CSc1nnnn1C)Cn1cc(Cl)c(=O)c(c1)Cl	0.01	0.0
Compound_475	COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC	0.68	1.0
Compound_476	[O-]P(=O)(F)[O-]	0.96	1.0
Compound_477	CNCC[C@@H](c1cccs1)Oc1cccc2c1cccc2	0.28	0.0
Compound_478	FC(=C(F)F)F	0.87	1.0
Compound_479	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_480	O[C@@H]1C[C@H](N(C1)C(=O)c1cn(c2c1cccc2)C)C(=O)N[C@H](C(=O)N(Cc1ccccc1)C)Cc1ccc2c(c1)cccc2	0.01	0.0
Compound_481	NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](C(=O)O)CCc1ccccc1	0.0	0.0
Compound_482	COc1ccc(cc1)C(=C(c1ccc(cc1)OC)Cl)c1ccc(cc1)OC	0.32	0.0
Compound_483	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)O	0.03	0.0
Compound_484	Nc1nccc(n1)c1sc(nc1c1cccc(c1F)NS(=O)(=O)c1c(F)cccc1F)C(C)(C)C	0.03	0.0
Compound_485	CC([N+](C(C)C)(CCC(c1ccccc1)(c1ccccc1)C(=O)N)C)C	0.0	0.0
Compound_486	CCOC(=O)/C=C/c1ccc(c(c1)OC)OCC(CNC(C)(C)C)O	0.05	0.0
Compound_487	S=c1ssc2=NCCn12	0.35	0.0
Compound_488	Clc1ccc(cc1)OCC(=O)N1CCN(CC1)Cc1ccc2c(c1)OCO2	0.04	0.0
Compound_489	CCCOc1ccc(cc1N)C(=O)OCCN(CC)CC	0.0	0.0
Compound_491	O=C1C=C[C@]2(C(=C1)C(=C)C[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2=O)C)C	0.08	0.0
Compound_492	CCOc1cccc2c1OC(c1ccc(cc1)F)C(=C2)N(=O)=O	0.7	1.0
Compound_493	OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)N	0.01	0.0
Compound_494	O=C(c1ccc(cc1)CN1CCOCC1)N1CCN(CC1)C1CC1	0.0	0.0
Compound_495	CCN(C(=O)C(c1ccccc1)CO)Cc1ccncc1	0.03	0.0
Compound_496	COc1c2ccc(=O)oc2cc2c1cco2	0.42	0.0
Compound_497	NCCCC[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)NC1CCC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CC(=O)N)CC(=O)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@](C(=O)N[C@@H]([C@H](CC)C)C(=O)N)(CC(C)C)C)CC(=O)O)CC(C)C)CC(C)C)CC(C)C)C)CCC(=O)O)CCC(=O)O)CCCCN)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC(=O)O)CC(C)C)CO)Cc1ccccc1)Cc1c[nH]cn1)(CC(C)C)C)CC(C)C)CCCN=C(N)N)CCCCN)CCCC)CCC(=O)O)CCC(=O)O)CCCCN)CCC(=O)N)CCC(=O)O	0.02	0.0
Compound_498	CCCCCCCCCCCCCC	1.0	1.0
Compound_499	NCCCC[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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)[C@H](O)C)[C@H](CC)C)CC(C)C)CC(=O)N)[C@H](CC)C)Cc1ccc(cc1)O)Cc1cnc[nH]1)CCCNC(=N)N)CC(C)C)C)CO)Cc1ccc(cc1)O)Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)N)CO)CCCCN)CC(=O)O)CC(=O)N)CCC(=O)O)CC(=O)O)C)C)CCC(=O)O)CC(=O)O)CCSC)C	0.01	0.0
Compound_500	Clc1cc(Cl)c2c(c1)[nH]c(cc2=O)C(=O)O	0.55	1.0
Compound_501	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O	0.18	0.0
Compound_502	COc1cc(I)c(cc1CC(N)C)OC	0.17	0.0
Compound_503	Oc1ccc(c(c1)C(C)(C)C)O	0.97	1.0
Compound_504	Oc1cc2CC[C@H]3[C@H](c2cc1O)c1ccccc1CN3	0.08	0.0
Compound_505	CCN1CCC[C@H]1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.13	0.0
Compound_506	CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(=O)(=O)N	0.85	1.0
Compound_507	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.0	0.0
Compound_508	CN(CCOC(=O)C(c1ccccc1)(C1CCCCC1)O)C	0.02	0.0
Compound_509	[O-]S(=O)CNc1cc([As]=[As]c2ccc(c(c2)N)O)ccc1O	0.49	0.0
Compound_510	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_511	NCCc1ccccc1	0.06	0.0
Compound_512	OC(CSc1scc(n1)c1ccc(s1)C(=O)N)CNC(C)(C)C	0.07	0.0
Compound_513	[O-]C(=O)C1(CCC1)C(=O)[O-]	0.43	0.0
Compound_514	CCc1c(C(=O)C(=O)N)c2c(n1Cc1ccccc1)cccc2OCC(=O)O	0.04	0.0
Compound_515	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@@H]([C@@H]1C/C=C\CCCC(=O)O)O)O	0.08	0.0
Compound_516	O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CCC(=O)O)C)C)O)C	0.0	0.0
Compound_517	OC[C@@H]1O[C@@H](OC([C@@H](C(=O)N[C@@H]([C@H]([C@@H](C(=O)N[C@H](C(=O)NCCc2scc(n2)c2scc(n2)C(=O)NCCC[S+](C)C)[C@H](O)C)C)O)C)NC(=O)c2nc(nc(c2C)N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)c2[nH]cnc2)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)OC(=O)N)O	0.01	0.0
Compound_518	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)NCCS(=O)(=O)O)C)C)O)C	0.03	0.0
Compound_519	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)NCCS(=O)(=O)O)C)C)O)C	0.03	0.0
Compound_520	OCc1cccc2c1nc1c(o2)cc(=O)c(c1C(=O)O)N	0.05	0.0
Compound_521	ONC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)c2ccccc2)c2ccccc2)C[C@H](O1)c1ccc(cc1)CO	0.02	0.0
Compound_522	S=c1[nH]c2c([nH]1)ncnc2N	0.07	0.0
Compound_523	OCCn1c(N)cc[n+]1CC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N\OC)/c1csc(n1)N	0.01	0.0
Compound_524	N#CNC(=NCCON(=O)=O)c1cccnc1	0.13	0.0
Compound_525	CCC(=O)OC(C(C)C)OP(=O)(CC(=O)N1C[C@@H](C[C@H]1C(=O)O)C1CCCCC1)CCCCc1ccccc1	0.06	0.0
Compound_526	CO[C@H]1[C@@H](O)[C@H](N)[C@H]([C@@H]([C@@H]1N(C(=O)CN)C)O)O[C@H]1O[C@@H](CC[C@H]1N)[C@@H](N)C	0.0	0.0
Compound_527	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C	0.01	0.0
Compound_528	CC(=O)Oc1ccccc1C(=O)O	0.01	0.0
Compound_529	CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(cc2=O)c1ccccc1Cl)O	0.03	0.0
Compound_530	Oc1ccc2c3c1ccc1c3c(cc2)ccc1	1.0	1.0
Compound_531	CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC	0.95	1.0
Compound_532	CCN(c1ccc(nc1N1CCN(CC1)CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@]1(C)CC=C1[C@H]2CCC2=CC(=O)C=C[C@]12C)N(CC)CC)CC	0.03	0.0
Compound_534	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)CSC(=O)C(C)(C)C)C)C	0.07	0.0
Compound_535	ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_536	NC1=NC(=O)N2C1C2	0.01	0.0
Compound_537	OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2N	0.01	0.0
Compound_538	O=N(=O)c1cc(Cl)c(c(c1)Cl)N	0.74	1.0
Compound_539	[O-]C(=O)Cc1cccc(c1N)C(=O)c1ccc(cc1)Br	0.26	0.0
Compound_540	O=C/C=C/c1ccccc1OCc1ccccc1C	0.97	1.0
Compound_541	O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.3	0.0
Compound_542	OC(=O)CC(C(=O)O)O	0.08	0.0
Compound_543	NCCCC[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(=O)N)CCC(=O)N)Cc1ccccc1	0.0	0.0
Compound_544	Cc1cc2ccccc2cc1N	0.99	1.0
Compound_545	C/C=C/c1ccc(c(c1)OC)O	0.42	0.0
Compound_546	CN(=NCO)=O	0.85	1.0
Compound_547	NC(C#C)CCC(=O)O	0.02	0.0
Compound_550	CCOP(=O)(SCC[N+](C)(C)C)OCC	0.51	1.0
Compound_551	C1CN=C(N1)C1CCCc2c1cccc2	0.0	0.0
Compound_552	CCCNC(C(=O)Nc1ccccc1C)C	0.0	0.0
Compound_553	CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC	0.98	1.0
Compound_554	O[C@H]1C[C@H](O)C(=C)/C(=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@@H](CCC(C(C)C)O)C)C)/C1	0.02	0.0
Compound_555	ClCCNP(=O)(NCCCl)O	0.49	0.0
Compound_556	CCCCCCCCC	1.0	1.0
Compound_557	CN(C(=S)c1ccccc1)NC(=O)CC(=O)NN(C(=S)c1ccccc1)C	0.14	0.0
Compound_558	Cn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_559	NCCCC[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)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)CC(=O)N)CC(C)C)[C@H](CC)C)CO)CC(=O)N)CC(C)C)Cc1ccc(cc1)O)CCCCN)CCCCN)C(C)C)C)CC(C)C)CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1[nH]cnc1)N)CO)CC(=O)O)C)Cc1ccc(cc1)Cl)CC(=O)O)CC(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)CC(C)C)CCCNC(=N)N	0.04	0.0
Compound_560	N[C@@H]1C[C@H]1c1ccccc1	0.01	0.0
Compound_561	CCN(C(=O)N[C@@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)CC	0.0	0.0
Compound_562	[Tl]	0.99	1.0
Compound_563	C=CCn1c(=O)c2c(n1c1cccc(n1)C(O)(C)C)nc(nc2)Nc1ccc(cc1)N1CCN(CC1)C	0.0	0.0
Compound_564	Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O	0.92	1.0
Compound_565	Clc1cc2NC(CC3CCCC3)NS(=O)(=O)c2cc1S(=O)(=O)N	0.01	0.0
Compound_566	OCCN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(Cl)cc2	0.0	0.0
Compound_567	OC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)CCCN=C(N)N)CC(C)C)COC(C)(C)C)Cc1ccc(cc1)O)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@@H]1CCC(=O)N1)Cc1[nH]cnc1	0.03	0.0
Compound_568	CNC(C(c1ccccc1)O)c1ccccc1	0.03	0.0
Compound_569	CCOC(=O)c1ccc(cc1)N	0.94	1.0
Compound_570	CN[C@H]1CC[C@H](c2c1cccc2)c1ccc(c(c1)Cl)Cl	0.94	1.0
Compound_571	CCOC1c2ccccc2C(=O)N(c2c1cccc2)C	0.16	0.0
Compound_572	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_573	O[C@H](COc1nsnc1N1CCOCC1)CNC(C)(C)C	0.0	0.0
Compound_574	COc1cccc2c1C(=N)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H]([C@@H](O1)C)O)C[C@](C2)(O)C(=O)C	0.06	0.0
Compound_575	CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@]1(C)CO1)CC(C)C)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)CCc1ccccc1)C	0.01	0.0
Compound_576	CCS(=O)(=O)c1ccc(c2c1cccc2)S(=O)(=O)N	0.4	0.0
Compound_577	Clc1ccc(c(c1)Cl)[C@]1(OC[C@@H](O1)COc1ccc(cc1)N1CCN(CC1)C(C)C)Cn1cncn1	0.01	0.0
Compound_578	CCCCCCCCCCCCC/C=C/[C@H]([C@@H](NC(=O)C)CO)O	0.21	0.0
Compound_579	O=C1O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@]2([C@H]([C@H]1C)CC[C@H]4C)OO3	0.42	0.0
Compound_580	COc1ccc2c(c1)ccc(c2)CCC(=O)C	0.08	0.0
Compound_581	CCCN(C1CCc2c(C1)cc(cc2)O)CCC	0.02	0.0
Compound_582	O=N(=O)c1ccc2c3c1ccc1c3c(cc2)ccc1N(=O)=O	1.0	1.0
Compound_583	CCCC(=O)O[C@@]1(CC[C@@H]2[C@]1(C)C[C@H](O)[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C)C(=O)CO	0.01	0.0
Compound_584	CO[C@@H]1[C@@H](C[C@H]2O[C@]1(C)n1c3ccccc3c3c1c1n2c2ccccc2c1c1c3CNC1=O)N(C(=O)c1ccccc1)C	0.01	0.0
Compound_585	O=C1NC(=O)CN(C1)CC(N1CC(=O)NC(=O)C1)C	0.0	0.0
Compound_586	O=C1NC(=O)CN(C1)C[C@@H](N1CC(=O)NC(=O)C1)C	0.01	0.0
Compound_587	CN(C(=O)Nc1ccc(cc1)Cl)C	0.91	1.0
Compound_588	O=C1SCC(N1)C(=O)O	0.03	0.0
Compound_589	[O-]C(=O)O	0.82	1.0
Compound_590	O[C@H]1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.0	0.0
Compound_591	OC1Cc2ccccc2N(c2c1cccc2)C(=O)N	0.0	0.0
Compound_592	CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@@H]3[C@]([C@H]2[C@@H]([C@]2(C(C1=C(C)[C@@H](OC(=O)[C@@H]([C@H](c1ccccc1)NC(=O)OC(C)(C)C)O)C2)(C)C)O)OC(=O)c1ccccc1)(CO3)OC(=O)C	0.21	0.0
Compound_593	OC[C@H]([C@H](c1cnc2c(n1)c(=O)[nH]c(n2)N)O)O	0.0	0.0
Compound_594	O=C[C@@]12[C@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)O[C@@](O3)(O4)C	0.08	0.0
Compound_595	CCSC(=O)N(CC(C)C)CC(C)C	0.97	1.0
Compound_596	CC(NC(C(c1ccc(cc1)O)O)C)COc1ccccc1	0.0	0.0
Compound_597	C/C=C(\C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(=C\[C@@H]2[C@@H]1C(=C)C(=O)O2)/CO)/C	0.81	1.0
Compound_598	CCC1(CCC(C)C)C(=O)NC(=NC1=O)[O-]	0.03	0.0
Compound_599	[O-]P(=O)(O)[O-]	0.33	0.0
Compound_600	ClC(C(Cl)(Cl)Cl)Cl	0.98	1.0
Compound_601	OCc1cc(ccc1O)C(CNC(C)(C)C)O	0.01	0.0
Compound_602	OCC(C(=O)NNCc1ccc(c(c1O)O)O)N	0.03	0.0
Compound_603	CC(=O)NCCCCCCNC(=O)C	0.4	0.0
Compound_604	CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)C)C	0.89	1.0
Compound_605	C=CCc1cc(OC)c2c(c1)OCO2	0.88	1.0
Compound_606	OC[C@H]1O[C@@]([C@@H]([C@@H]1O)O)(CO)n1cnc2c1ncnc2N	0.01	0.0
Compound_607	CC(=O)O[C@@]1([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)C(=O)COC(=O)C	0.05	0.0
Compound_608	CC(=O)OC1(C(C)CC2C1(C)CC(O)C1(C2CC(C2=CC(=O)C=CC12C)F)F)C(=O)COC(=O)C	0.4	0.0
Compound_609	Clc1cc2NC(NS(=O)(=O)c2cc1S(=O)(=O)N)C1CC2CC1C=C2	0.01	0.0
Compound_611	CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC	0.97	1.0
Compound_612	OC(=O)c1ccc(cc1)n1nc(nc1c1ccccc1O)c1ccccc1O	0.04	0.0
Compound_613	OC[C@]1(C)[C@H](O)CC[C@@]2([C@@H]1CCC(=C)[C@H]2C/C=C/1\[C@H](O)COC1=O)C	0.06	0.0
Compound_614	Oc1cccc2c1cccc2O	1.0	1.0
Compound_615	OC(=O)/C=C(/C=C/[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)\C	0.47	0.0
Compound_616	C=C1CCC[C@]2([C@H]1C[C@@H](CC2)C(O)(C)C)C	0.17	0.0
Compound_617	COc1ccc(c2c1cccc2)O	0.98	1.0
Compound_618	OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C	0.25	0.0
Compound_619	FC(C(F)(F)F)Cl	0.86	1.0
Compound_620	O=C(NS(=O)(=O)c1ccc(cc1)C)NN1CC2C(C1)CCC2	0.03	0.0
Compound_621	CCCCCCCCC[C@H]1O[C@@H]1/C=C/C(=O)[C@]1(O)C(=O)N[C@H]([C@@H]1O)CO	0.08	0.0
Compound_622	CCCCCCCC/C=C\CCCCCCCC(=O)NCCO	0.32	0.0
Compound_623	CCC(SSc1ncc[nH]1)C	0.72	1.0
Compound_624	NC(=O)c1ncn2c1nnn(c2=O)C	0.02	0.0
Compound_625	O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC(=O)O2)C)C	0.95	1.0
Compound_626	OC(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl	0.97	1.0
Compound_627	CN1CCN(CC1)c1c(F)cc2c3c1OCN(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_628	COc1cc(ccc1N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-])c1ccc(c(c1)OC)N=Nc1ccc2c(c1O)c(N)c(cc2S(=O)(=O)[O-])S(=O)(=O)[O-]	0.98	1.0
Compound_629	CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC(CO)O)O	0.67	1.0
Compound_630	Cc1cccc(c1NC1=NCCCS1)C	0.0	0.0
Compound_631	O[C@H]1C[C@H](O)CC(=C/C=C/2\CCC[C@]3([C@H]2CC[C@@H]3[C@@H](/C=C/[C@@H](C(O)(C)C)C)C)C)C1	0.01	0.0
Compound_632	[O-]C(=O)[C@@H](O)C	0.06	0.0
Compound_633	NCCCC[C@@H]1NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CSSC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]3CSSC[C@H](NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N2)CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC3=O)CCCNC(=N)N)CO)CCCCN)C(=O)N)CO)[C@H](O)C	0.03	0.0
Compound_634	O=C(N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C)COc1ccccc1	0.0	0.0
Compound_635	C=CCc1cc(OC)c(c(c1)OC)OC	0.65	1.0
Compound_636	O=C(c1ccc(cc1Cl)S(=O)(=O)C)Nc1ccc(c(c1)c1ccccn1)Cl	0.03	0.0
Compound_638	O[C@@H](C[C@H](CC(=O)O)O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(S(=O)(=O)C)C)C(C)C	0.01	0.0
Compound_639	O=CNc1cc(ccc1O)[C@H](CN[C@@H](Cc1ccc(cc1)OC)C)O	0.0	0.0
Compound_640	C=CC1=C(C)/C(=C/c2[nH]c(c(c2C)CCC(=O)O)Cc2[nH]c(c(c2CCC(=O)O)C)/C=C/2\NC(=O)C(=C2C=C)C)/NC1=O	0.01	0.0
Compound_641	COc1cc2cc(oc(=O)c2c(c1)O)C(C(=O)O)C	0.51	1.0
Compound_642	O=CNc1cc(ccc1O)C(CNC(Cc1ccc(cc1)OC)C)O	0.0	0.0
Compound_644	O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(N)nc2=S)COP(=O)(O)O	0.04	0.0
Compound_645	[Ag]	1.0	1.0
Compound_646	NC(=O)C1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)C	0.03	0.0
Compound_647	O=C(O[C@H]1CCC2([C@H](C1(C)C)CCC1([C@@H]2C(=O)C=C2[C@@]1(C)CCC1(C2C[C@](C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-]	0.41	0.0
Compound_648	O=C(O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@@]1(C)CC[C@@]1([C@H]2C[C@](C)(CC1)C(=O)[O-])C)C)C)CCC(=O)[O-]	0.3	0.0
Compound_649	OC(COc1cc(C)c(c(c1C)C)OC(=O)C)CNC(C)C	0.05	0.0
Compound_650	O[C@H]1C=C[C@@H]2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1O	0.3	0.0
Compound_651	CCN(C(=O)c1ccc(c(c1)OC)O)CC	0.36	0.0
Compound_652	CCCC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@H]([C@H]3[C@]1(OC(=O)CCC)C3(C)C)C=C(C[C@]1([C@H]2C=C(C1=O)C)O)CO	0.24	0.0
Compound_653	CC(CCc1ccc(cc1)O)NCCc1ccc(c(c1)O)O	0.03	0.0
Compound_654	CN1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(F)(F)F	0.0	0.0
Compound_655	N#Cc1cc(ccc1OCC(C)C)c1nc(c(s1)C(=O)O)C	0.03	0.0
Compound_656	O=[As]c1ccccc1	0.97	1.0
Compound_657	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.09	0.0
Compound_658	Nc1ccc(cc1)S(=O)(=O)N=C(N)N	0.48	0.0
Compound_659	CC1=C[C@]2(O[C@@H](C1)[C@@H](/C=C/[C@H]1CC[C@]3(O1)CC[C@@H]1[C@@H](O3)[C@H](O)C(=C)[C@H](O1)[C@H](C[C@@H]([C@@H]1CCC[C@]3(O1)OCCC[C@H]3C)C)O)C)O[C@@H](CC[C@H]2O)C[C@](C(=O)O)(O)C	0.08	0.0
Compound_660	ClCC1CO1	0.16	0.0
Compound_661	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)C	0.02	0.0
Compound_662	NNC(=S)N	0.81	1.0
Compound_663	Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1	0.05	0.0
Compound_664	CCCCCC/C=C/C=O	0.97	1.0
Compound_665	SCCC(=O)N1[C@@H](CS[C@@H]1c1ccccc1O)C(=O)O	0.03	0.0
Compound_666	CCOC(c1ccccc1)CN1CCN(CC1)CC(C(=O)c1ccccc1)C	0.03	0.0
Compound_667	Cl[Pt+2]Cl	0.97	1.0
Compound_668	Clc1ccc(cc1)C1CCC(CC1)C1=C(O)c2c(C(=O)C1=O)cccc2	0.06	0.0
Compound_669	O=C1NC(=O)N(C1)/N=C/c1ccc(o1)N(=O)=O	0.01	0.0
Compound_670	Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCCN1	0.0	0.0
Compound_671	OC[C@H]1O[C@@H](O)[C@@H]([C@H]([C@@H]1O)O[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N)CCC(=O)O)C)C)NC(=O)C	0.01	0.0
Compound_672	C=C[C@@]1(O)CN2CC[C@H]1C[C@@H]2[C@H](c1ccnc2c1cc(OC)cc2)O	0.01	0.0
Compound_673	Brc1cc(Br)c(c(c1)Br)O	0.99	1.0
Compound_675	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	1.0	1.0
Compound_676	NCCCC(=O)O	0.01	0.0
Compound_677	NC(=O)OCCO	0.09	0.0
Compound_678	C#CCN(CCCOc1ccc(cc1Cl)Cl)C	0.07	0.0
Compound_679	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)C(=O)C	0.0	0.0
Compound_680	CCCN1CCc2c3C1Cc1ccc(c(c1c3ccc2)O)O	0.02	0.0
Compound_681	OC(=O)CNC(=O)c1ccccc1NS(=O)(=O)c1ccc(cc1)OC(=O)C(C)(C)C	0.04	0.0
Compound_682	CC[C@@H](Nc1nc(NCc2ccccc2)c2c(n1)n(cn2)C(C)C)CO	0.01	0.0
Compound_683	C=CC1=C(C)C2=NC1=Cc1[n-]c(c(c1C)CCC(=O)O)C=c1[n-]c(=CC3=NC(=C2)C(=C3C)C=C)c(c1CCC(=O)O)C	0.02	0.0
Compound_684	CCC1=C(C)C(NC1=O)(C)O	0.06	0.0
Compound_685	Oc1ccc(cc1)N(=O)=O	0.99	1.0
Compound_686	O=C(C(=O)O)Cc1ccccc1	0.32	0.0
Compound_687	O=CN(/C(=C(\SC(=O)c1ccccc1)/CCOP(=O)(O)O)/C)Cc1cnc(nc1N)C	0.0	0.0
Compound_688	CCCN([C@H]1CCc2c([C@H]1C)cccc2OC)CCC	0.02	0.0
Compound_689	CC(CC(C)(C)C)Cc1cc(C)cc(=O)n1O	0.1	0.0
Compound_690	Cc1[nH]c2c(n1)c1ccccc1N(CC2)C(=O)c1ccc(cc1)NC(=O)c1ccccc1c1ccccc1	0.01	0.0
Compound_691	COC(COC(=O)C)C	0.72	1.0
Compound_692	CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1	0.01	0.0
Compound_693	ClCCN(c1ccc(cc1)CC(CC(=O)O)(F)F)CCCl	0.34	0.0
Compound_694	[Se]	1.0	1.0
Compound_695	CC12CC3CC(C1)(C)CC(C2)(C3)N	0.01	0.0
Compound_696	ONN(=O)=O	0.66	1.0
Compound_697	CC(C(=O)Nc1c(C)cccc1C)N	0.19	0.0
Compound_698	O=CC1[C@@](C)(CCCC21COC(=O)[C@@]13[C@@H]2[C@@H](O)C[C@@H](C1)C(=C)C3=O)COC(=O)C	0.62	1.0
Compound_699	CCSCSP(=S)(OCC)OCC	0.92	1.0
Compound_700	CC(=O)NCCCS(=O)(=O)[O-]	0.04	0.0
Compound_701	Nc1ccc2c(n1)n1ccccc1n2	0.52	1.0
Compound_702	COP(=O)(OC(C(Br)(Cl)Cl)Br)OC	0.93	1.0
Compound_703	Ic1ccc(cc1)c1c(C)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1	0.04	0.0
Compound_704	OC(=O)C1CCN(CC1)Cc1ccc(cc1)Oc1nc2c(s1)cccc2	0.16	0.0
Compound_705	O=Cc1cc(OC)c2c(c1)N1C[C@H]3[C@@H](C([C@H]2COC(=O)N)(O1)OC(=O)C)N3C(=O)C	0.03	0.0
Compound_706	COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)O	1.0	1.0
Compound_707	CO[C@@]1(NC(=O)C(c2cscc2)C(=O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.02	0.0
Compound_708	OC(=O)CCCCC(=O)O	0.23	0.0
Compound_709	N#Cc1cccc(c1c1[nH]c2c(n1)c1ccccc1c1c2ccc(c1)Cl)C#N	0.88	1.0
Compound_710	NCCCCCCC[C@@H](C(=O)O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C	0.01	0.0
Compound_711	Brc1ccc(cc1Br)c1ccc(c(c1)Br)Br	1.0	1.0
Compound_712	O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C	0.0	0.0
Compound_713	COCc1ccccc1CC[C@@H](/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O)O	0.16	0.0
Compound_714	[NH-]C(C)C	0.49	0.0
Compound_715	NCCCC[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)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)N[C@H](C(=O)NC(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)[C@H](O)C)Cc1cnc[nH]1)CC(C)C)CCCCN)(C)C)CC(C)C)CC(C)C)CCCCN)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CC(=O)O)CCC(=O)N)[C@H](CC)C)CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](N)C)CO)CCC(=O)O)Cc1cnc[nH]1)CCC(=O)N)CC(C)C)CC(C)C)Cc1cnc[nH]1)CC(=O)O)CCCCN	0.01	0.0
Compound_716	CCOCC[PH+](CCOCC)CC[PH+](CCOCC)CCOCC	0.87	1.0
Compound_717	OCc1ccc(cc1)O	0.95	1.0
Compound_718	[O-]C(=O)O	0.82	1.0
Compound_719	OC(=O)O	0.57	1.0
Compound_720	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)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)N)CCCNC(=N)N)CO)CCSC)[C@H](CC)C)CC(=O)O)CCC(=O)N)CC(C)C)CC(C)C)CCCCN)CCCNC(=N)N)C)CO)CC(C)C)CCC(=O)N)CC(C)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)C)CC(=O)O)C)Cc1ccccc1)CC(=O)N)CO)Cc1ccc(cc1)O)CCCNC(=N)N	0.02	0.0
Compound_721	OCC1O[C@@H](COC[C@@H]2C(O[C@H](C([C@@H]2O)(C)O)OC[C@H]2C(NC(=O)C)[C@H](O)OC([C@H]2O)CO)C(=O)O)C([C@@H]([C@@H]1O)CO[C@@H]1OC(C(=O)O)[C@H]([C@H](C1O)O)O)NC(=O)C	0.01	0.0
Compound_722	COc1cc(N)c(cc1C(=O)NC1CCN(CC1)Cc1ccccc1)Cl	0.0	0.0
Compound_723	[O-][Se](=O)[O-]	0.94	1.0
Compound_724	Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl	0.01	0.0
Compound_725	CCCCN(C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)O)C	0.11	0.0
Compound_726	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C	0.01	0.0
Compound_727	CC(CCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)OCCC(C)C)C	0.34	0.0
Compound_728	C[C@H]1/C=C/C=C/2\CO[C@H]3[C@]2(O)[C@@H](C=C([C@H]3O)C)C(=O)O[C@H]2C[C@@H](C/C=C(/C1)\C)O[C@]1(C2)CC[C@@H]([C@H](O1)C(C)C)C	0.14	0.0
Compound_729	OCCN(Cc1ccc(cc1)/C=C/C(=O)NO)CCc1c[nH]c2c1cccc2	0.01	0.0
Compound_730	CCC(=O)N(c1ccccc1)C1CCN(CC1)CCc1ccccc1	0.01	0.0
Compound_731	OC(=O)C1CCn2c1ccc2C(=O)c1ccccc1	0.01	0.0
Compound_732	COc1cc2C(=N[C@H]3[C@@H](c2cc1OC)CN(CC3)C)c1ccc(cc1)NC(=O)C	0.04	0.0
Compound_733	CC(C[C@@H]([C@H](C(=O)O[C@@H]1C(=C2[C@@H](OC(=O)C)C(=O)[C@]3([C@H]([C@@H]([C@]4([C@H]1OC(=O)O4)C2(C)C)OC(=O)c1ccccc1)[C@@]1(CO[C@@H]1C[C@@H]3O)OC(=O)C)C)C)O)NC(=O)OC(C)(C)C)C	0.08	0.0
Compound_734	CN(Cc1cccc2c1cccc2)C/C=C/C#CC(C)(C)C	0.01	0.0
Compound_735	CCCCCCCN(CC(c1cc2ccccc2c2c1ccc(c2)Br)O)CCCCCCC	0.11	0.0
Compound_736	CN([C@@H](C[C@](c1ccccn1)(c1ccccc1)C(=O)N)C)C	0.02	0.0
Compound_737	O=[Bi]	0.94	1.0
Compound_738	CNCCCC1c2ccccc2C=Cc2c1cccc2	0.0	0.0
Compound_739	C=C1C(=O)O[C@H]2[C@H]1CC=C([C@H]1[C@@H]2C(=C)CC1)C	0.93	1.0
Compound_740	Cc1cc(O)c(=O)cc2c1C[C@@H]1C[C@H](O)[C@]3(C)Oc4cc(=O)c(cc(c4C[C@H]3CC(/C=C/C[C@]1(O2)C)(C)C)C)O	0.64	1.0
Compound_741	NCCCC[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)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2)CC(=O)N)Cc1c[nH]c2c1cccc2)CC(C)C)CO)C)Cc1c[nH]c2c1cccc2)CCCCN)CC(=O)O)CC(C)C)CCC(=O)O)CC(C)C)CC(C)C)CCC(=O)O)CCC(=O)N)CCC(=O)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccc(cc1)O)NNC(=O)C)CO)CC(C)C)Cc1cnc[nH]1)CO)CC(C)C)CCC(=O)O)CCC(=O)O)CO)CCC(=O)N)CC(=O)N)CCC(=O)N)CCC(=O)N)CCC(=O)O	0.02	0.0
Compound_742	OC(=O)[C@@H]1N2C(=O)[C@H]([C@H]2SC1(C)C)N=CN1CCCCCC1	0.01	0.0
Compound_743	O=C(c1ccc2c(c1)OCO2)N1CCCCC1	0.26	0.0
Compound_745	O=CN1c2c(OC)c(ccc2[C@]23[C@@H]1[C@@](O)(C(=O)OC)[C@H](OC(=O)C)[C@]1([C@@H]3N(CC2)CC=C1)CC)[C@]1(C[C@H]2CN(CCc3c1[nH]c1c3cccc1)C[C@](C2)(O)CC)C(=O)OC	0.03	0.0
Compound_746	CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)O[C@H]1[C@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C	0.47	0.0
Compound_747	COc1nc(N)nc2c1[nH]cn2	0.21	0.0
Compound_748	CC[N+](c1cccc(c1)O)(C)C	0.03	0.0
Compound_749	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.98	1.0
Compound_750	COc1ccc2c(c1)[nH]c1c2ccnc1C	0.28	0.0
Compound_751	CCOCc1nc2c(n1CC(O)(C)C)c1ccccc1nc2N	0.02	0.0
Compound_752	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	0.24	0.0
Compound_753	O=P1(OCc2c(O1)cccc2)Oc1ccccc1	0.95	1.0
Compound_754	Oc1ccc(c(c1)O)c1ccc2c(c1)ccc(c2)O	0.99	1.0
Compound_755	OC[C@@H]1CC[C@@H](O1)n1cnc2c1nc[nH]c2=O	0.0	0.0
Compound_756	Clc1ccc(c(c1)Cl)COC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.93	1.0
Compound_757	N#Cc1[nH]c2c(c1)c(OCC(CN1CCN(CC1)C(c1ccccc1)c1ccccc1)O)ccc2	0.0	0.0
Compound_758	COc1c(C/C=C(/CCC(=O)O)\C)c(O[C@@H]2O[C@H](C(=O)O)[C@H]([C@@H]([C@H]2O)O)O)c2c(c1C)COC2=O	0.39	0.0
Compound_759	OC(=O)COc1nn(c2c1cccc2)Cc1ccccc1	0.01	0.0
Compound_760	N[C@H](c1ccc(cc1)O)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C	0.01	0.0
Compound_762	O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@]1(C)O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O	0.01	0.0
Compound_763	CCOC(=O)[C@@H](NP(=O)(c1ccc(o1)c1nc(sc1CC(C)C)N)N[C@H](C(=O)OCC)C)C	0.22	0.0
Compound_764	CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCCCC	0.82	1.0
Compound_765	CC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_766	OC[C@H]1O[C@H](O)[C@@H]([C@H]([C@@H]1O[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[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O	0.29	0.0
Compound_767	Clc1cc(ccc1/C=C/c1cccc(c1)C(=O)O)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C	0.08	0.0
Compound_768	OS(=O)(=O)CCSSCCS(=O)(=O)O	0.09	0.0
Compound_769	Brc1cc(ccc1OCCCOc1ccc(cc1Br)C(=N)N)C(=N)N	0.25	0.0
Compound_770	OC(=O)C[C@@H]1COc2c1ccc(c2)OCc1cccc(c1)c1c(C)cc(cc1C)OCCCS(=O)(=O)C	0.58	1.0
Compound_771	c1cc2ccc3c4c2c(c1)cc1c4c(C=C1)cc3	0.99	1.0
Compound_772	CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1	0.04	0.0
Compound_773	ClC=C	0.99	1.0
Compound_774	CC(=O)Nc1nnc(s1)S(=O)(=O)N	0.01	0.0
Compound_775	CC(=CC[C@@]12C[C@H](C[C@@H](C(=C)C)CCC(=C)C)C([C@](C2=O)(C(=O)C(=C1O)CC=C(C)C)C(=O)c1ccc(c(c1)O)O)(C)C)C	0.23	0.0
Compound_776	COC(C)(C)C	0.97	1.0
Compound_777	CCOc1ccc(cc1)NO	0.9	1.0
Compound_778	CCNP(=S)(O/C(=C/C(=O)OC(C)C)/C)OC	0.88	1.0
Compound_779	Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br	0.96	1.0
Compound_780	Clc1ccc(cc1)c1ccc(cc1Cl)Cl	0.98	1.0
Compound_781	OC(=O)C1CC(C(C1)(N)C(=O)O)C(=O)O	0.02	0.0
Compound_782	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.13	0.0
Compound_783	[O-]P(=O)(OP(=O)([O-])[O-])[O-]	0.88	1.0
Compound_784	CCC[C@]([C@H]1C[C@]23C=C[C@]1(OC)[C@H]1[C@]43CCN([C@@H]2Cc2c4c(O1)c(O)cc2)C)(O)C	0.54	1.0
Compound_785	ClC(c1ccccc1)Cl	0.86	1.0
Compound_786	Oc1ccc2cc1Oc1ccc(cc1)CCc1c(c3ccc(CC2)cc3O)c(O)ccc1	0.97	1.0
Compound_787	COc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4CCC1=O)C	0.02	0.0
Compound_788	NCCCC(P(=O)(O)O)(P(=O)(O)[O-])O	0.02	0.0
Compound_789	CN1CCN(CC1)c1c(F)cc2c3c1OCC(n3cc(c2=O)C(=O)O)C	0.0	0.0
Compound_790	Clc1ccc(cc1)C12CC3C[C@@H](C1)CC(C2)(C3)C(=O)NCc1ccncc1	0.24	0.0
Compound_791	C/C/1=C\CC(=C(C)C)C(=O)C/C(=C/CC1)/C	0.11	0.0
Compound_794	O[C@@H]1[C@@H](COP(=O)(CP(=O)(OP(=O)(O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N	0.02	0.0
Compound_795	Brc1c(Br)c(Br)c(c(c1Br)Br)Br	0.97	1.0
Compound_796	NC(=N)N1CCc2c(C1)cccc2	0.0	0.0
Compound_797	Nc1ccc(cc1)N	0.99	1.0
Compound_798	[O-]C(=O)c1ccccn1	0.03	0.0
Compound_799	O=[O]=O	0.17	0.0
Compound_800	Cc1ccc(cc1)/C(=C\CN1CCCC1)/c1ccccn1	0.0	0.0
Compound_801	C[C@H]1OC=C2C(=C(C)C(=C(C2=O)C(=O)O)O)[C@@H]1C	0.27	0.0
Compound_802	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)CCl	0.03	0.0
Compound_803	CN1CCCC(C1)CN1c2ccccc2Sc2c1cccc2	0.0	0.0
Compound_804	OC1CC[C@]2(C(C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CCC2O)C)C	0.26	0.0
Compound_805	BrCC(COP(=O)(OCC(CBr)Br)O)Br	0.94	1.0
Compound_806	CO[C@@H]1C[C@@H](CC[C@H]1OC(=O)C(CO)(CO)C)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(=C/C=C/C=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	0.05	0.0
Compound_807	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1	0.07	0.0
Compound_808	CC[Pb](CC)CC	0.94	1.0
Compound_809	OCC(N)(C)C	0.13	0.0
Compound_810	O=CCCCCC(C)(C)C	0.89	1.0
Compound_811	O[C@H](CN1CCN(C[C@H]1C(=O)NC(C)(C)C)Cc1cccnc1)C[C@H](C(=O)N[C@@H]1[C@H](O)Cc2c1cccc2)Cc1ccccc1	0.0	0.0
Compound_812	CC[N+](CC)(CC)CC	0.36	0.0
Compound_813	CCS(=O)CC	0.81	1.0
Compound_814	Oc1cc(O)c2c(c1)oc1c(c2=O)ccc(c1O)O	0.97	1.0
Compound_816	NC(=N)C(N=NC(C(=N)N)(C)C)(C)C	0.65	1.0
Compound_817	OC1C(O)C(O)C(C(C1O)O)O	0.32	0.0
Compound_818	OCCNCCNc1ccc(c2c1C(=O)c1c(C2=O)c(O)ccc1O)NCCNCCO	0.01	0.0
Compound_819	Nc1ccccc1O	0.98	1.0
Compound_820	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)[O-])C	0.33	0.0
Compound_821	[O-]C(=O)[O-]	0.08	0.0
Compound_822	Clc1ccc2c(c1)C(=NCc1n2cnn1)c1ccccc1	0.01	0.0
Compound_823	COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC	0.06	0.0
Compound_824	Fc1ccc(cc1)c1nc([nH]c1c1ccncc1)c1ccc(cc1)S(=O)C	0.07	0.0
Compound_825	Oc1[nH]c2c(c1C=Nc1ccc(cc1)S(=O)(=O)Nc1ccccn1)c1scnc1cc2	0.24	0.0
Compound_826	C=CC(CCC=C(C)C)(O)C	0.21	0.0
Compound_827	CCN(C(CN1c2ccccc2Sc2c1cccc2)C)CC	0.0	0.0
Compound_828	Oc1cc(/C=C/c2ccc(c(c2)O)O)cc(c1)O	0.95	1.0
Compound_829	CCOC(=O)C1=C(C)NC(=C(C1C)C(=O)OCC)C	0.64	1.0
Compound_830	O=C(c1ccccc1)C[n+]1cscc1	0.18	0.0
Compound_831	OC(=O)COc1ccccc1F	0.82	1.0
Compound_832	CNC(C1CCC(C(O1)OC1C(N)CC(C(C1O)OC1OCC(C(C1O)NC)(C)O)N)N)C	0.01	0.0
Compound_833	Oc1cc(C)c2c(c1)oc(=O)c1c2cc(O)cc1O	0.97	1.0
Compound_834	CC[C@@H](C1NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)C	0.02	0.0
Compound_835	O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1	0.0	0.0
Compound_836	C=CCOc1ccccc1OCC(CNC(C)C)O	0.01	0.0
Compound_837	Clc1cc(Cl)c(c(c1Cl)Cl)Cl	0.24	0.0
Compound_838	ClCC1Nc2cc(Cl)c(cc2S(=O)(=O)N1C)S(=O)(=O)N	0.01	0.0
Compound_839	O=[Ce]=O	0.84	1.0
Compound_840	NCCCC[C@@H](C(=O)N[C@H](Cc1ccccc1)C)N	0.02	0.0
Compound_841	O=C1CCc2c(N1)cc(cc2)OCCCCN1CCN(CC1)c1cccc(c1Cl)Cl	0.0	0.0
Compound_842	NCCC(P(=O)(O)[O-])(P(=O)(O)[O-])O	0.01	0.0
Compound_843	COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-])C)S(=O)(=O)[O-]	0.96	1.0
Compound_844	N#CC1(CCC(CC1)C(=O)O)c1ccc(c(c1)OC1CCCC1)OC	0.32	0.0
Compound_845	COc1ccccc1N(=O)=O	0.98	1.0
Compound_846	CO[C@@H]([C@@H]1Cc2cc3cc(O[C@@H]4O[C@H](C)[C@H]([C@@H](C4)O[C@H]4C[C@@H](O)[C@@H]([C@H](O4)C)O)O)c(c(c3c(c2C(=O)[C@H]1O[C@@H]1O[C@H](C)[C@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@@H]([C@@H](C1)O[C@@H]1O[C@H](C)[C@H]([C@@](C1)(C)O)O)O)O)O)O)C)C(=O)[C@H]([C@H](O)C)O	0.8	1.0
Compound_847	O=CN1C(CNc2ccc(cc2)C(=O)N[C@H](C(=O)O)CCC(=O)O)CNc2c1c(=O)[nH]c(n2)N	0.0	0.0
Compound_848	OC(=O)Cc1ccc(c(c1)O)O	0.3	0.0
Compound_849	CCN(CCOCCOC(=O)C1(CCCC1)c1ccccc1)CC	0.01	0.0
Compound_850	Oc1ccc(c(c1)C)Cl	0.99	1.0
Compound_851	CCCCCCC(c1cc(OC)c(c(c1)OC)[C@H]1C=C(CO)[C@H]2C[C@@H]1C2(C)C)(C)C	0.2	0.0
Compound_852	OC[C@@]1(O)[C@H]2O[C@]3(O[C@@H]1[C@H]1[C@@]([C@@H]2O)([C@@H]3O)NC(=N[C@@H]1O)N)O	0.01	0.0
Compound_853	CCOC(=O)n1ccn(c1=S)C	0.05	0.0
Compound_854	Nc1ccc2c(c1)Cc1c2cccc1	0.99	1.0
Compound_855	CCOC(=O)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)N=N#N	0.01	0.0
Compound_856	N1CCc2c(C1)[nH]c1c2cccc1	0.0	0.0
Compound_857	CC/C(=C/C(=O)O[C@@H]1C[C@@H](C(C)C)[C@H]2[C@H](C1=C)CC(=O)[C@@H]2[C@H](OC(=O)C)C)/C	0.21	0.0
Compound_858	NCCOP(=O)(OC[C@H](OC(=O)C)COC(=O)C)O	0.07	0.0
Compound_859	ClCC(CCl)Cl	0.97	1.0
Compound_860	O=C(NC(C(=O)Nc1ccc(cc1)N(=O)=O)Cc1ccccc1)CNC(=O)CNC(=O)CCC(=O)O	0.03	0.0
Compound_861	O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl	0.7	1.0
Compound_862	CC(N(C(C)C)CCC(c1ccccn1)(c1ccccc1)C(=O)N)C	0.0	0.0
Compound_863	O=C(N1CCC(CC1)n1c(=O)[nH]c2c1cccn2)N[C@@H]1CC[C@H](CN(C1=O)CC(F)(F)F)c1cccc(c1F)F	0.0	0.0
Compound_864	COc1ccc(cc1)/C=C/C(=O)c1c(O)cc(cc1OC)OC	0.98	1.0
Compound_865	COc1ccc2c(c1)c(CC(=O)O)c(n2C(=O)c1ccc(cc1)Cl)C	0.04	0.0
Compound_866	CCC(C(=O)c1ccc2c(c1)OCO2)NC	0.51	1.0
Compound_867	O=C1CN=C(c2c(N1)ccc(c2)Br)c1ccccc1Cl	0.05	0.0
Compound_868	ONC(=O)CS(=O)C(c1ccccc1)c1ccccc1	0.08	0.0
Compound_869	COc1cc(ccc1O)C(C(=O)O)O	0.41	0.0
Compound_870	CO[C@@H]1C[C@@H](CC[C@@H]1n1cnnn1)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(=C/C=C/C=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	0.03	0.0
Compound_871	CCOc1ccccc1O[C@H](c1ccccc1)[C@@H]1OCCNC1	0.07	0.0
Compound_872	CCc1sc2c(c1)C(=NCC(=O)N2C)c1ccccc1Cl	0.02	0.0
Compound_873	OC(COc1ccc(cc1)CCOCC1CC1)CNC(C)C	0.0	0.0
Compound_874	Clc1cc2[nH]c(=O)c(=O)[nH]c2c(c1Cl)N(=O)=O	0.17	0.0
Compound_875	COc1ccc(cc1)Oc1ncnc(c1)N(CCOc1ccc(cc1)CC1SC(=O)NC1=O)C	0.01	0.0
Compound_876	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.08	0.0
Compound_877	CN=C(N)N	0.13	0.0
Compound_878	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_879	CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C	0.91	1.0
Compound_880	C/C(=C\c1ccccc1)/C=C/1\SC(=S)N(C1=O)CC(=O)O	0.1	0.0
Compound_881	C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2=CC(=O)CC[C@]12C	0.16	0.0
Compound_882	[O-]N(=O)=O	0.92	1.0
Compound_883	O=C1N(Cc2ccccc2)C2C(N1Cc1ccccc1)C[S+]1C2CCC1	0.04	0.0
Compound_884	OCC(CBr)(CBr)CO	0.71	1.0
Compound_885	C#C[C@]1(O)[C@H](O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(c2)OC1CCCC1	0.27	0.0
Compound_886	OC(=O)[C@@H](NC(=O)C)CSc1ccccc1	0.03	0.0
Compound_887	CCN[C@@H]1C[C@H](N)[C@H]([C@@H]([C@H]1O[C@H]1OC[C@]([C@@H]([C@H]1O)NC)(C)O)O)O[C@H]1OC(=CC[C@H]1N)CN	0.0	0.0
Compound_888	OOC(C)(C)C	0.9	1.0
Compound_889	OC(COc1ccc(c2c1oc(=O)cc2)C)CNC(C)(C)C	0.02	0.0
Compound_890	CCC1=C[C@@H]2CN(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	0.01	0.0
Compound_891	NCCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)[C@H](O)C)[C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](Cc1[nH]cnc1)N)CC(=O)O)CO)Cc1ccccc1)CO)CC(=O)O)CCC(=O)O)CCSC)CC(=O)N)CC(C)C)CC(=O)O)CC(=O)N)CC(C)C)C)C)CCCNC(=N)N)CC(=O)O)Cc1ccccc1)CC(=O)N)CC(C)C)CCC(=O)N	0.02	0.0
Compound_892	[Sr]	0.99	1.0
Compound_893	OC[C@@H]([C@@H]([C@@H]1NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CS(=O)c3c(C[C@H](NC1=O)C(=O)NCC(=O)N[C@@H]([C@H](CC)C)C(=O)NCC(=O)N2)c1ccc(cc1[nH]3)O)O)C)O	0.01	0.0
Compound_894	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.39	0.0
Compound_895	CN1Cc2c3OCOc3ccc2c2c1c1cc3OCOc3cc1cc2	0.9	1.0
Compound_896	Nc1nc(c2ccccc2)c(c(=O)[nH]1)Br	0.19	0.0
Compound_897	Brc1cc(C)c2c(c1O)nccc2	0.98	1.0
Compound_898	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC	0.49	0.0
Compound_899	OC[C@H]([C@H]1OC(=O)C(=C1O)O)O	0.54	1.0
Compound_900	OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O	0.9	1.0
Compound_901	CC(Cc1cccc(c1)C(F)(F)F)NCCOC(=O)c1ccccc1	0.05	0.0
Compound_902	Clc1cncc(n1)N1CCNCC1	0.0	0.0
Compound_903	CC(CN(S(=O)(=O)c1ccc(cc1)N)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)C	0.02	0.0
Compound_904	OC(=O)[C@](Cc1ccc(c(c1)O)O)(N)C	0.02	0.0
Compound_905	CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@H]2[C@@H](O)[C@]2([C@H]3N(C)c3c2cccc3)C1	0.02	0.0
Compound_906	CCCC(=O)O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1cnc2c1ncnc2NC(=O)CCC	0.02	0.0
Compound_907	Oc1ccc(nc1)c1noc(n1)CC(C(=O)NC1=C(CCCC1)C(=O)O)(C)C	0.01	0.0
Compound_908	COP(=S)(SCn1nnc2c(c1=O)cccc2)OC	0.92	1.0
Compound_910	O=C(Oc1ccc2c(c1)[C@]1(C)CCN([C@@H]1N2C)C)NCCCCCCCCN1C[C@H](C)O[C@@H](C1)C	0.01	0.0
Compound_911	S=[Cd]	0.96	1.0
Compound_912	NCCO/N=C(/c1ccc(cc1)C(F)(F)F)\CCCCOC	0.03	0.0
Compound_913	OC[C@H]1O[C@@H](O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)CC2)C(=O)O[C@@H]2OC[C@@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O)C)C)[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O	0.14	0.0
Compound_914	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)OCc1oc(=O)oc1C)C(O)(C)C	0.03	0.0
Compound_915	CNC[C@H]1CCCC[C@]1(O)c1cccc(c1)O	0.01	0.0
Compound_916	Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl	0.37	0.0
Compound_917	Nc1ccc(cc1)n1c2ccccc2c2c1cncc2	0.54	1.0
Compound_918	OC(=O)C[C@@H](C(=O)O)N	0.03	0.0
Compound_919	[O-]C(=O)CCNC(=O)c1ccc(cc1)N=Nc1ccc(c(c1)C(=O)O)[O-]	0.01	0.0
Compound_920	S=c1ssc(c1C)c1cnccn1	0.16	0.0
Compound_921	CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)C[C@@H]([C@@H]3C2=CC(=O)OC2)O)C)C)O[C@@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C	0.12	0.0
Compound_922	ONc1ccccc1	0.87	1.0
Compound_923	OC[C@@H]1O[C@@H](C[C@H]1O)n1ccc(nc1=O)N	0.01	0.0
Compound_924	CC1=CC2(OC(C1)C(/C=C/C1CCC3(O1)CCC1C(O3)C(O)C(=C)C(O1)C(CC(C1OC3(OCCCC3C)CCC1C)C)O)C)OC(CCC2O)CC(C(=O)O)(O)C	0.08	0.0
Compound_925	NCCCC[C@H](C(=O)N[C@H](C(=O)NCCCCCCCCN)Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCS(=O)(=O)C)N)CCC(=O)O	0.01	0.0
Compound_926	Nc1nc2[nH]c(=O)[nH]c2c(=O)[nH]1	0.04	0.0
Compound_927	NCCC[C@H]1NC(=O)[C@H](CCCCNC(=O)[C@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](CC)C)Cc1ccccc1)Cc1[nH]cnc1)CC(=O)O)NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC(=N1)[C@H]([C@H](CC)C)N)CC(C)C)CCC(=O)O	0.01	0.0
Compound_928	O=C(Nc1ccc(cc1)N(=O)=O)NCc1cccnc1	0.94	1.0
Compound_929	COc1ccc(cc1)CC1OC1	0.98	1.0
Compound_930	N#Cc1ccc(cc1)C1CCCc2n1cnc2	0.94	1.0
Compound_931	Clc1ccc2c(c1)c1=NCCn1c1n2cnc1c1noc(n1)C1CC1	0.02	0.0
Compound_932	O=O	0.76	1.0
Compound_933	CSCCC(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)Cc1c[nH]c2c1cccc2)CCCN=C(N)N)Cc1ccccc1)Cc1[nH]cnc1)CCC(=O)O)N	0.01	0.0
Compound_934	O=C1CCN(N1)c1ccccc1	0.02	0.0
Compound_935	OON=O	0.74	1.0
Compound_936	CN(CC/C=C/1\c2ccccc2CCc2c1cccc2Cl)C	0.1	0.0
Compound_937	CCCCOc1cc(ccc1N)C(=O)OCCN(CC)CC	0.0	0.0
Compound_938	[O-2]	0.94	1.0
Compound_939	COC(=O)N[C@H](CNc1nccc(n1)c1cn(nc1c1cc(Cl)cc(c1F)NS(=O)(=O)C)C(C)C)C	0.01	0.0
Compound_940	CCN(CCNC(=O)N(C(C)C)CCS(=O)(=O)c1ccccc1)CC	0.09	0.0
Compound_941	O/N=C/c1cc[n+](cc1)C[n+]1ccc(cc1)/C=N/O	0.38	0.0
Compound_942	COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)C	0.02	0.0
Compound_943	CC(=O)O[C@H]1CC[C@@H]2[C@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@H]21	0.89	1.0
Compound_944	O=C(c1n[nH]c2c1cccc2)N[C@@H]1CN2CCC1CC2	0.0	0.0
Compound_945	CCOC(=O)N1[C@H](CC)C[C@@H](c2c1ccc(c2)C(F)(F)F)N(C(=O)OC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F	0.11	0.0
Compound_946	ClCCN(P1(=O)NCCCO1)CCCl	0.9	1.0
Compound_947	CCCCCCCCCCCCCCCCC1CO1	0.97	1.0
Compound_949	COc1ccc2c(c1)ccc(c2)[C@@H](C(=O)O)C	0.02	0.0
Compound_950	CN(CCCOc1nn(c2c1cccc2)Cc1ccccc1)C	0.0	0.0
Compound_951	O	0.96	1.0
Compound_952	C1CN=C(N1)Cc1cccc2c1cccc2	0.0	0.0
Compound_953	OC[C@H]1O[C@@H](Oc2cc3occ(c(=O)c3c(c2OC)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O	0.74	1.0
Compound_954	CCC(=O)O[C@@]1([C@@H](C)C[C@@H]2[C@]1(C)C[C@H](O)[C@]1([C@H]2CCC2=CC(=O)C=C[C@]12C)F)C(=O)COC(=O)CC	0.49	0.0
Compound_955	C=CCOc1ccccc1OCC(CNC(C)C)O	0.01	0.0
Compound_956	COc1ccccc1N1CCN(CC1)CC1CNc2n1c(=O)nc1c2cccc1	0.0	0.0
Compound_957	CCOC(=O)Cc1c(C)n(c2c1cc(OC)cc2)C(=O)c1ccc(cc1)Cl	0.52	1.0
Compound_958	CCCCS(=O)(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCCCCC1CCNCC1	0.09	0.0
Compound_959	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.98	1.0
Compound_960	OC(=O)CCC1=C(C)C2=NC1=Cc1[nH]c(c(c1CCC(=O)O)CC(=O)O)C=c1[nH]c(=CC3=NC(=C2)C(=C3CCC(=O)O)CC(=O)O)c(c1CCC(=O)O)CC(=O)O	0.04	0.0
Compound_961	COc1ccc(cc1)CC(NC[C@@H](c1cc(O)cc2c1OCC(=O)N2)O)(C)C	0.0	0.0
Compound_962	CS(=O)(=O)OCCCCOS(=O)(=O)C	0.92	1.0
Compound_963	OC1CCN(CC1)c1ccc(nn1)c1ccc(cc1Cl)Cl	0.1	0.0
Compound_964	CCCCCN=C(N/N=C/c1c[nH]c2c1cc(OC)cc2)N	0.03	0.0
Compound_965	CN1[C@@H]2CC[C@H]1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_966	CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1	0.0	0.0
Compound_967	Clc1cc2N=C[N-]S(=O)(=O)c2cc1S(=O)(=O)N	0.03	0.0
Compound_968	CCOc1ccc(cc1)NC(=O)C	0.61	1.0
Compound_969	C=CN1CCCC1=O	0.04	0.0
Compound_970	O=[Mg]	0.96	1.0
Compound_971	COC(=O)c1ccc2c(c1)[nH]c(c2C(=Nc1ccc(cc1)N(C(=O)CN1CCN(CC1)C)C)c1ccccc1)O	0.0	0.0
Compound_972	CNNCc1ccc(cc1)C(=O)NC(C)C	0.01	0.0
Compound_973	COc1ccc2c(c1)OC(C=C2)(C)C	0.99	1.0
Compound_974	CCN(CCCC(Nc1nc(Nc2ccc3c(c2)c(N)cc(n3)C)cc(n1)C)C)CC	0.05	0.0
Compound_975	NC1=NN(CC1)c1cccc(c1)C(F)(F)F	0.01	0.0
Compound_976	[O-2]	0.94	1.0
Compound_977	O=C1N(C[C@@H]2c3c1cccc3CCC2)[C@@H]1CN2CCC1CC2	0.0	0.0
Compound_978	ClCCNP1(=O)OCCCN1CCBr	0.23	0.0
Compound_979	O=CCCN(N=O)C	0.48	0.0
Compound_980	COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	0.06	0.0
Compound_981	NCCC(=O)N[C@H](C(=O)O)Cc1[nH]cnc1	0.01	0.0
Compound_982	C[N+](CCCCCNCC12CC3CC(C2)CC(C1)C3)(C)C	0.07	0.0
Compound_983	C1CN=C(O1)NC(C1CC1)C1CC1	0.0	0.0
Compound_984	OC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C	0.2	0.0
Compound_985	NC[C@@H](c1ccc(c(c1)C)O)O	0.02	0.0
Compound_987	C=C1C2CCC(C1(C)C)C2	0.96	1.0
Compound_988	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_989	OC(=O)[C@H](Cc1ccc2c(c1)oc1c2cccc1)NCP(=O)(O)O	0.05	0.0
Compound_990	CC12CCC(CC1)C(O2)(C)C	0.51	1.0
Compound_991	CC(=O)C	0.99	1.0
Compound_992	CCCCCON=O	0.81	1.0
Compound_993	OC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F	0.97	1.0
Compound_994	COc1cccc(c1)Nc1ncnn2c1c(cc2)CN1CC[C@H]([C@@H](C1)O)N	0.0	0.0
Compound_995	CC1CCC2=C1CC1CCC2(C1(C)C)C	0.83	1.0
Compound_996	[O-]S(=O)(=O)[O-]	0.35	0.0
Compound_997	CSc1ccccc1OCC(CNC(C)C)O	0.02	0.0