Index	SMILES	Probability	Label
Compound_1	OC(=O)CCCOc1ccc(cc1Cl)Cl	0.12	0.0
Compound_2	CCCCOC(=O)COc1ccc(cc1Cl)Cl	0.95	1.0
Compound_3	OC(=O)COc1ccc(cc1Cl)Cl	0.66	1.0
Compound_4	CCCCC(COC(=O)COc1ccc(cc1Cl)Cl)CC	0.89	1.0
Compound_5	OC(=O)COc1ccc(cc1C)Cl	0.77	1.0
Compound_6	OC(=O)COc1ccc(cc1C)Cl	0.77	1.0
Compound_7	[O-]C(=O)COc1ccc(cc1C)Cl	0.9	1.0
Compound_8	CCCCC(COC(=O)COc1ccc(cc1C)Cl)CC	0.95	1.0
Compound_9	CC1=CCC(CC1)C(=C)C	0.59	1.0
Compound_10	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_11	ClCC[N+](C)(C)C	0.31	0.0
Compound_12	CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C	0.32	0.0
Compound_13	CCCCCC(=O)OCCN(CC)CC	0.63	1.0
Compound_14	C[n+]1ccc(cc1)c1cc[n+](cc1)C	0.73	1.0
Compound_15	N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl	0.98	1.0
Compound_16	Nc1nc(c(s1)C(=O)Nc1ccccc1)C	0.47	0.0
Compound_17	CSc1ccc(cc1C)OP(=S)(OC)OC	0.98	1.0
Compound_18	CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccc(cc1)O)C	0.91	1.0
Compound_19	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C	0.77	1.0
Compound_20	CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2	0.01	0.0
Compound_21	CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl	0.09	0.0
Compound_22	Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F	0.12	0.0
Compound_23	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C)C	0.94	1.0
Compound_24	O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2	0.94	1.0
Compound_25	O=C(c1ccccc1C(=O)O)Nc1ccccc1	0.57	1.0
Compound_26	Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C	0.07	0.0
Compound_27	CCn1ncc(c1OC(=O)c1cn(nc1C)C)C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.11	0.0
Compound_28	CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1	0.94	1.0
Compound_29	OC(=O)COc1cc(c(cc1Cl)F)c1nn(c(c1Cl)OC(F)F)C	0.36	0.0
Compound_30	O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl	0.25	0.0
Compound_31	Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F	0.57	1.0
Compound_32	CCOC(=O)c1cnn(c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C	0.39	0.0
Compound_33	CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C	0.44	0.0
Compound_34	CC1=NNC(=O)N(C1)/N=C/c1cccnc1	0.06	0.0
Compound_35	ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1	0.19	0.0
Compound_36	COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC	0.12	0.0
Compound_37	CCN(C(=O)c1cccc(c1)C)CC	0.55	1.0
Compound_38	c1ccc(cc1)CNc1ncnc2c1[nH]cn2	0.27	0.0
Compound_39	CCCN(C(=O)SCc1ccccc1)CCC	0.91	1.0
Compound_40	O=C(NC(c1ccccc1)(C)C)NCc1ccccc1Cl	0.56	1.0
Compound_41	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC	0.14	0.0
Compound_42	CCCOCCN(c1c(CC)cccc1CC)C(=O)CCl	0.98	1.0
Compound_43	CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl	0.07	0.0
Compound_44	CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C	0.64	1.0
Compound_45	Clc1ccccc1CC(C1(Cl)CC1)(Cn1[nH]cnc1=S)O	0.9	1.0
Compound_46	CCCc1ccc2n(n1)c(c(n2)Cl)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC	0.25	0.0
Compound_47	C#CCOc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C	0.36	0.0
Compound_48	C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2	0.1	0.0
Compound_49	[S-]C(=S)NCC(NC(=S)[S-])C	0.32	0.0
Compound_50	CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC	0.99	1.0
Compound_51	CNC(=O)Oc1ccccc1OC(C)C	0.88	1.0
Compound_52	OC(=O)C(CCP(=O)(O)C)N	0.02	0.0
Compound_53	OC(=O)CNCP(=O)(O)O	0.81	1.0
Compound_54	OC(=O)CNCP(=O)(O)O	0.81	1.0
Compound_55	OC(=O)CNCP(=O)(O)O	0.81	1.0
Compound_56	CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N	0.85	1.0
Compound_57	CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.86	1.0
Compound_58	C=C/C=C\CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C	0.5	0.0
Compound_59	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)OC(C(F)F)(F)F	0.9	1.0
Compound_60	N[C@H]1C[C@H](N=C(C(=O)O)N)[C@H](O[C@@H]1OC1[C@H](O)[C@@H](O)C([C@@H]([C@@H]1O)O)O)C	0.01	0.0
Compound_61	O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C	0.31	0.0
Compound_62	CCOP(=S)(Oc1ccc(=O)n(n1)c1ccccc1)OCC	0.14	0.0
Compound_63	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_64	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_65	[S-]C(=S)NCCNC(=S)[S-]	0.27	0.0
Compound_66	O=C(NS(=O)(=O)c1ccccc1C(=O)O)Nc1nccc(n1)C	0.05	0.0
Compound_67	CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC	0.98	1.0
Compound_68	CC(OC(=O)C(=C1SCCS1)C(=O)OC(C)C)C	0.94	1.0
Compound_69	N#CC(C(C)C)(NC(=O)C(Oc1ccc(cc1Cl)Cl)C)C	0.79	1.0
Compound_70	COP(=O)(C(C(Cl)(Cl)Cl)O)OC	0.88	1.0
Compound_71	CCC(=O)Nc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_72	CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC	0.46	0.0
Compound_73	c1cc[n+]2c(c1)c1cccc[n+]1CC2	0.91	1.0
Compound_74	c1cc[n+]2c(c1)c1cccc[n+]1CC2	0.91	1.0
Compound_75	O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl	0.99	1.0
Compound_76	COP(=O)(OC=C(Cl)Cl)OC	0.04	0.0
Compound_77	CN(c1ccc(cc1)N=NS(=O)(=O)[O-])C	0.95	1.0
Compound_78	CCOP(=O)(Sc1ccccc1)Sc1ccccc1	0.99	1.0
Compound_79	CCCCOCN(c1c(CC)cccc1CC)C(=O)CCl	0.99	1.0
Compound_80	N#Cc1nn(c(c1S(=O)C(F)(F)F)NCC(=C)C)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.44	0.0
Compound_81	CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC	0.55	1.0
Compound_82	S=C(NC(C)(C)C)Nc1c(cc(cc1C(C)C)Oc1ccccc1)C(C)C	0.72	1.0
Compound_83	CCCCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccccc1/C(=C\OC)/C(=O)OC	0.78	1.0
Compound_84	N#CN=C(N(Cc1ccc(nc1)Cl)C)C	0.04	0.0
Compound_85	COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F	0.84	1.0
Compound_86	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F	0.42	0.0
Compound_87	Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl	0.98	1.0
Compound_88	CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC	0.57	1.0
Compound_89	ClCC(=O)N(c1ccccc1)C(C)C	0.96	1.0
Compound_90	CCOP(=O)(C(c1ccccc1F)Nc1sc2c(n1)c(C)ccc2)OCC	0.71	1.0
Compound_91	CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC	0.06	0.0
Compound_92	COC(=O)Nc1nc2c([nH]1)cccc2	0.89	1.0
Compound_93	OCc1cn(c(=O)[nH]c1=O)[C@@H]1O[C@@H]([C@H]([C@H]1O)O)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N	0.0	0.0
Compound_94	CC[C@H]1CCC[C@H](O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)[C@@H](C)C(=O)C2=C[C@@H]3[C@H]([C@@H]2CC(=O)O1)C=C[C@H]1[C@H]3C[C@@H](C1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC)OC)OC	0.02	0.0
Compound_95	O[C@H](C(C)(C)C)[C@H](n1ncnc1)Cc1ccc(cc1)Cl	0.98	1.0
Compound_96	O=C([C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C	0.07	0.0
Compound_97	CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C	0.91	1.0
Compound_98	Cc1cc(=O)[nH]o1	0.07	0.0
Compound_99	Clc1cc(Cl)cc(c1)C(N1COC(=C(C1=O)c1ccccc1)C)(C)C	0.75	1.0
Compound_100	COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O	0.15	0.0
Compound_101	O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1	0.38	0.0
Compound_102	Clc1ccc2c(c1)oc(n2)Oc1ccc(cc1)OC(C(=O)N(c1ccccc1F)C)C	0.79	1.0
Compound_103	CCC(Nc1c(cc(c(c1N(=O)=O)C)C)N(=O)=O)CC	0.08	0.0
Compound_104	Clc1ccc(c(n1)C(=O)O)Cl	0.77	1.0
Compound_105	O=C1CCCC(=O)C1C(=O)c1c(Cl)ccc2c1ncc(c2)Cl	0.85	1.0
Compound_106	Clc1cnc2c(c1)ccc(c2C(=O)O)Cl	0.98	1.0
Compound_107	CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC	0.07	0.0
Compound_108	CCC1C(C)C2[NH+]3C1Cc1c(C)c(c4n1[Fe]13(Cl)[NH+]3C(Cc5n1c(C2)c(C=C)c5C)C(C(C3C4CC(=O)[O-])CCC(=O)[O-])C)C(=O)[O-]	0.17	0.0
Compound_109	Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O	0.94	1.0
Compound_110	FC(Oc1n(C)nc(c1CS(=O)(=O)C1=NOC(C1)(C)C)C(F)(F)F)F	0.07	0.0
Compound_111	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC	0.22	0.0
Compound_112	CN/C(=N\N(=O)=O)/NCC1COCC1	0.48	0.0
Compound_113	O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC1CCCO1)S(=O)(=O)C	0.75	1.0
Compound_114	CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC	0.99	1.0
Compound_115	O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F	0.59	1.0
Compound_116	COCC(=O)OC(c1ncccc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(F)C	0.08	0.0
Compound_117	COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.9	1.0
Compound_118	Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F	0.38	0.0
Compound_119	Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F	0.16	0.0
Compound_120	Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F	0.69	1.0
Compound_121	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F	0.97	1.0
Compound_122	N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.06	0.0
Compound_123	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F	0.76	1.0
Compound_124	Clc1cc(cnc1Nc1c(cc(c(c1N(=O)=O)Cl)C(F)(F)F)N(=O)=O)C(F)(F)F	0.51	1.0
Compound_125	Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1	0.09	0.0
Compound_126	N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C	0.65	1.0
Compound_127	N#CCNC(=O)c1cnccc1C(F)(F)F	0.03	0.0
Compound_128	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1)Cl)Oc1ncc(cc1Cl)C(F)(F)F	0.62	1.0
Compound_129	Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C	0.96	1.0
Compound_130	Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl	0.94	1.0
Compound_131	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)N(=O)=O)C(F)(F)F	0.95	1.0
Compound_132	CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1	0.05	0.0
Compound_133	CCCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CCC	0.88	1.0
Compound_134	N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.94	1.0
Compound_135	COc1c(F)c(F)c(c(c1F)F)C(=O)NCc1ncc(cc1Cl)C(F)(F)F	0.19	0.0
Compound_136	CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1	0.04	0.0
Compound_137	Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C	0.93	1.0
Compound_138	O=c1oc2ccccc2c(c1C1CC(Cc2c1cccc2)c1ccc(cc1)OCc1ccc(cc1)C(F)(F)F)O	0.86	1.0
Compound_139	COc1nc(OC)nc(n1)C(=O)c1cccc(c1N(S(=O)(=O)C(F)F)C)F	0.73	1.0
Compound_140	CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C	0.96	1.0
Compound_141	O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F	0.69	1.0
Compound_142	Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F	0.25	0.0
Compound_143	COc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1OC(F)(F)F	0.31	0.0
Compound_144	CC(CC(c1ccccc1NC(=O)c1c(C)nn(c1F)C)C)C	0.72	1.0
Compound_145	Cn1nc(c(c1)C(=O)Nc1ccccc1c1cc(F)c(c(c1)F)F)C(F)F	0.53	1.0
Compound_146	CN(C(=S)SSC(=S)N(C)C)C	0.93	1.0
Compound_147	CN(C(=S)[S-])C	0.94	1.0
Compound_148	OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C	0.74	1.0
Compound_149	N#C[C@@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@H]1[C@H](C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_150	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_151	N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F	0.94	1.0
Compound_152	OC[C@]1(OC(=C)[C@H]([C@H]1O)O)n1cnc2c1ncnc2N	0.01	0.0
Compound_153	C=CCNC(=O)c1c(C)c(sc1[Si](C)(C)C)C	0.83	1.0
Compound_154	CC(=O)OO	0.48	0.0
Compound_155	CCN(C(=O)SCc1ccc(cc1)Cl)CC	0.98	1.0
Compound_156	CCSC(=O)N1CCCCCC1	0.06	0.0
Compound_157	OC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C	0.97	1.0
Compound_158	O=C1CCCCN1c1c(Cl)c(ccc1C(F)(F)F)C(=O)c1c([nH]n(c1=O)C)C1CC1	0.0	0.0
Compound_159	CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1	0.94	1.0
Compound_160	Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2	0.35	0.0
Compound_161	O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.87	1.0
Compound_162	O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C	0.08	0.0
Compound_163	CC(=C1OC(=O)N(C1=O)c1cc(OC2CCCC2)c(cc1F)Cl)C	0.32	0.0
Compound_164	O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O	0.42	0.0
Compound_165	Clc1ccc(cn1)CN1CCN2C1=C(N(=O)=O)[C@@H]1O[C@H]2CC1	0.0	0.0
Compound_166	COc1cc(OC)nc(n1)Sc1cccc2c1C(=O)OC2C	0.78	1.0
Compound_167	O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.93	1.0
Compound_168	CNC(=O)Oc1cc(C)c(c(c1)C)C	0.98	1.0
Compound_169	CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O	0.89	1.0
Compound_170	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.21	0.0
Compound_171	CC[C@@H]([C@H]1O[C@@]2(C=C[C@@H]1C)O[C@@H]1C/C=C(\C)/[C@@H](O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)O[C@H]3C[C@H](OC)[C@H]([C@@H](O3)C)NC)[C@@H](C)/C=C/C=C\3/[C@]4([C@H](C(=O)O[C@H](C2)C1)C=C(C)[C@H]([C@H]4OC3)O)O)C	0.21	0.0
Compound_172	CCSCSP(=S)(OCC)OCC	0.92	1.0
Compound_173	COCN(c1c(CC)cccc1CC)C(=O)CCl	0.99	1.0
Compound_174	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC	0.24	0.0
Compound_175	COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC	0.68	1.0
Compound_176	COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC	0.99	1.0
Compound_177	COC(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)CNS(=O)(=O)C	0.12	0.0
Compound_178	O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C	0.77	1.0
Compound_179	COP(=S)(Oc1c(Cl)cc(cc1Cl)C)OC	0.98	1.0
Compound_180	COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC	0.95	1.0
Compound_181	CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC	0.43	0.0
Compound_182	COP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C	0.98	1.0
Compound_183	Cc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.04	0.0
Compound_184	CNC(=O)Oc1cccc2c1cccc2	0.84	1.0
Compound_185	C[N+]1(C)CCCCC1	0.1	0.0
Compound_186	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C	0.98	1.0
Compound_187	COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C	0.76	1.0
Compound_188	O=CNc1ccc(c(c1)S(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC)C(=O)N(C)C	0.62	1.0
Compound_189	COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C	0.54	1.0
Compound_190	COCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.06	0.0
Compound_191	N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl	0.94	1.0
Compound_192	N#C/C(=C(\c1n(C)nc(c1C)C)/OC(=O)C(C)(C)C)/c1ccc(cc1)C(C)(C)C	0.7	1.0
Compound_193	CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N	0.11	0.0
Compound_194	CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C	0.11	0.0
Compound_195	OC(=O)[C@H](CCP(=O)(O)C)N	0.02	0.0
Compound_196	OC(=O)[C@H](Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C	0.89	1.0
Compound_197	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_198	COCC(=O)N(c1c(C)cccc1C)[C@@H](C(=O)OC)C	0.76	1.0
Compound_199	CCOC(=O)[C@H](Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.92	1.0
Compound_200	COC[C@H](N(c1c(C)cccc1CC)C(=O)CCl)C	0.99	1.0
Compound_201	OC[C@H]1C[C@H](N[C@H]2C=C(CO)[C@H]([C@@H]([C@H]2O)O)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	0.05	0.0
Compound_202	O=C1CCC(=O)N1c1cc(Cl)cc(c1)Cl	0.7	1.0
Compound_203	CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C	0.92	1.0
Compound_204	CNC(=O)Oc1cccc2c1OC(C2)(C)C	0.92	1.0
Compound_205	ClCc1cccc(c1NC(=O)C)C(C)(C)C	0.91	1.0
Compound_206	ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl	0.93	1.0
Compound_207	NCCCC1NC(=O)C(CCCCNC(=O)C(CC(=O)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)C(CC)C)Cc1ccccc1)CC1N=CN=C1)CC(=O)O)NC(=O)C(C(CC)C)NC(=O)C(NC(=O)C(NC(=O)C1CSC(=N1)C(C(CC)C)N)CC(C)C)CCC(=O)O	0.01	0.0
Compound_208	Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C	0.39	0.0
Compound_209	CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C	0.92	1.0
Compound_210	CCOP(=S)(Oc1cnc2c(n1)cccc2)OCC	0.79	1.0
Compound_211	CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C	0.5	0.0
Compound_212	CNC(=O)CSP(=S)(OC)OC	0.88	1.0
Compound_213	COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1	0.59	1.0
Compound_214	O=C([C@@H]1[C@@H](C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1cccc(c1C)c1ccccc1	0.08	0.0
Compound_215	OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1	0.96	1.0
Compound_216	CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C	0.34	0.0
Compound_217	CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C	0.06	0.0
Compound_218	CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC	0.03	0.0
Compound_219	CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C	0.53	1.0
Compound_220	O=C(N(C)C)Nc1ccc(c(c1)Cl)C	0.98	1.0
Compound_221	CC(OC(=O)Nc1cccc(c1)Cl)C	0.99	1.0
Compound_222	COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)c1n(C)nc(c1C(=O)OC)Cl	0.61	1.0
Compound_223	O=C(Nc1ccnc(c1)Cl)Nc1ccccc1	0.79	1.0
Compound_224	CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncccc1Cl)Br)C	0.29	0.0
Compound_225	CON(c1ccccc1COc1nc(Cl)c(cc1Cl)Cl)C(=O)OC	0.56	1.0
Compound_226	COc1c(Cl)ccc(c1F)c1nc(C(=O)OCc2ccccc2)c(c(c1F)N)Cl	0.87	1.0
Compound_227	OC(=O)COc1nc(F)c(c(c1Cl)N)Cl	0.04	0.0
Compound_228	CCCCCCC(OC(=O)COc1nc(F)c(c(c1Cl)N)Cl)C	0.14	0.0
Compound_229	Clc1ccc(cc1)Oc1ccc(c(c1)C(F)(F)F)C(Cn1cncn1)(O)C	0.84	1.0
Compound_230	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl	0.96	1.0
Compound_231	ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl	0.73	1.0
Compound_232	CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC	0.09	0.0
Compound_233	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl	0.97	1.0
Compound_234	Clc1ncc(s1)CN1CCN=C1NN(=O)=O	0.6	1.0
Compound_235	Cln1c(=O)[nH]c(=O)n(c1=O)Br	0.09	0.0
Compound_236	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC	0.23	0.0
Compound_237	CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC	0.95	1.0
Compound_238	COc1c(Cl)ccc(c1C(=O)O)Cl	0.92	1.0
Compound_239	CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl	0.12	0.0
Compound_240	CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C	0.13	0.0
Compound_241	CCc1cnc(c(c1)C(=O)O)C1=NC(C(=O)N1)(C)C(C)C	0.06	0.0
Compound_242	COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(n1)OC	0.15	0.0
Compound_243	CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C	0.08	0.0
Compound_244	CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC	0.29	0.0
Compound_245	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C	0.44	0.0
Compound_246	CO/N=C(/c1cccc(c1C(=O)OC)Oc1nc(OC)cc(n1)OC)\C	0.06	0.0
Compound_247	CCOP(=S)(Oc1cc(C)nc(n1)N(CC)CC)OCC	0.32	0.0
Compound_248	COc1cc(OC)nc(n1)Oc1cccc(c1C(=O)ON=C(c1ccccc1)c1ccccc1)Oc1nc(OC)cc(n1)OC	0.08	0.0
Compound_249	Cc1nc(Nc2ccccc2)nc(c1)C1CC1	0.96	1.0
Compound_250	CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC	0.21	0.0
Compound_251	Cc1cc(C)nc(n1)Nc1ccccc1	0.99	1.0
Compound_252	CC(N1C(=O)c2ccccc2NS1(=O)=O)C	0.94	1.0
Compound_253	OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C	0.29	0.0
Compound_254	Nc1nc(NC2CC2)nc(n1)N	0.96	1.0
Compound_255	O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1)Cl	0.55	1.0
Compound_256	CNCC(=O)N[C@H](C(=O)N[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)n1ccc(nc1=O)N)C(=O)N)CO	0.0	0.0
Compound_257	O=C(N1CCCCC1)SC(c1ccccc1)(C)C	0.21	0.0
Compound_258	CCCOC1CC(C)C(=C2N1CCN2Cc1ccc(nc1)Cl)N(=O)=O	0.03	0.0
Compound_259	CSc1nc(NC(C)C)nc(n1)NC(C)C	0.07	0.0
Compound_260	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n(C)nc(c1C1=NOCC(O1)C)Cl	0.12	0.0
Compound_261	COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(cc1Cl)F	0.09	0.0
Compound_262	CSc1nnc(c(=O)n1N)C(C)(C)C	0.11	0.0
Compound_263	CCNc1nc(nc(n1)Cl)NC(C#N)(C)C	0.08	0.0
Compound_264	CCCCOC(=O)[C@H](Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C	0.89	1.0
Compound_265	N#Cc1ccc(cc1)C/C(=N\NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1cccc(c1)C(F)(F)F	0.12	0.0
Compound_266	N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl	0.8	1.0
Compound_267	N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C	0.99	1.0
Compound_268	CCOC(=O)/C(=C(/c1ccccc1)\N)/C#N	0.76	1.0
Compound_269	C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C	0.44	0.0
Compound_270	C#CCOC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C	0.74	1.0
Compound_271	OC(=O)[C@H](Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C	0.85	1.0
Compound_272	C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C	0.9	1.0
Compound_273	CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F)C	0.98	1.0
Compound_274	O=C(Nc1cnns1)Nc1ccccc1	0.86	1.0
Compound_275	CN/C(=N\N(=O)=O)/NCc1cnc(s1)Cl	0.77	1.0
Compound_276	N#CN=C1SCCN1Cc1ccc(nc1)Cl	0.02	0.0
Compound_277	CN1COCN(/C/1=N/N(=O)=O)Cc1cnc(s1)Cl	0.96	1.0
Compound_278	COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC	0.23	0.0
Compound_279	Cc1sc(c(n1)C(F)(F)F)C(=O)Nc1c(Br)cc(cc1Br)OC(F)(F)F	0.74	1.0
Compound_280	c1scc(n1)c1nc2c([nH]1)cccc2	0.03	0.0
Compound_281	[S-]c1nnc(s1)N	0.88	1.0
Compound_282	C[C@@H]1N(C(=O)NC2CCCCC2)C(=O)S[C@H]1c1ccc(cc1)Cl	0.86	1.0
Compound_283	O=c1[nH]sc2c1cccc2	0.63	1.0
Compound_284	CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C	0.15	0.0
Compound_285	COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C	0.42	0.0
Compound_286	[S-]c1nnc(s1)N	0.88	1.0
Compound_287	O=c1c(c2cccc(c2)C(F)(F)F)c([O-])[n+](c2n1cccc2)Cc1cncnc1	0.01	0.0
Compound_288	Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F	0.84	1.0
Compound_289	Cc1cccc2c1n1cnnc1s2	0.93	1.0
Compound_290	CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC	0.45	0.0
Compound_291	OC(=O)COc1nc(Cl)c(cc1Cl)Cl	0.6	1.0
Compound_292	O=c1n(Cl)c(=O)n(c(=O)n1Cl)Cl	0.09	0.0
Compound_293	OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_294	Cc1cc(n(n1)Cc1c(Cl)c(ccc1S(=O)(=O)C)C(=O)c1c(C)nn(c1OC(=O)c1cn(nc1C)C)C)C	0.18	0.0
Compound_295	CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC	0.62	1.0
Compound_296	O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl	0.99	1.0
Compound_297	C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1	0.9	1.0
Compound_298	CN(C(CSS(=O)(=O)O)CSS(=O)(=O)[O-])C	0.05	0.0
Compound_299	CN(C1CSSSC1)C	0.16	0.0
Compound_300	CN(C(CSS(=O)(=O)[O-])CSS(=O)(=O)[O-])C	0.09	0.0
Compound_301	O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F	0.79	1.0
Compound_302	Clc1ccc(c(c1)C(=O)Nc1ccc(cc1Cl)N(=O)=O)O	0.24	0.0
Compound_303	CN(C(CSC(=O)N)CSC(=O)N)C	0.19	0.0
Compound_304	COP(=O)(Oc1ccc(c(c1)C)N(=O)=O)OC	0.99	1.0
Compound_305	COP(=S)(SCC(=O)N(c1ccc(cc1)Cl)C(C)C)OC	0.94	1.0
Compound_306	OC(=O)c1cccc2c1nc1ccccc1n2	0.26	0.0
Compound_307	O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F	0.85	1.0
Compound_308	O=C([C@@H](NC(=O)[C@H](CCP(=O)(O)C)N)C)N[C@H](C(=O)[O-])C	0.01	0.0
Compound_309	O=C(C1CC1)OC[C@]1(C)[C@H](CC[C@]2([C@H]1C[C@H](O)[C@@]1([C@@H]2[C@@H](O)c2c(O1)cc(oc2=O)c1cccnc1)C)C)OC(=O)C1CC1	0.25	0.0
Compound_310	COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC	0.28	0.0
Compound_311	COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F	0.42	0.0
Compound_312	O=C1C2CCC(C2)C(=C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C)Sc1ccccc1	0.8	1.0
Compound_313	CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C	0.25	0.0
Compound_314	CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1Cl	0.5	0.0
Compound_315	C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C	0.08	0.0
Compound_316	CCNC(=O)[C@H](OC(=O)Nc1ccccc1)C	0.12	0.0
Compound_317	C#CCN(c1c(C#N)cnn1c1nn2c(c1Cl)CCCC2)C	0.1	0.0
Compound_318	Cn1nc(c(c1)C(=O)Oc1n(C)nc(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)C)C	0.27	0.0
Compound_319	CCCOC(=O)NCCCN(C)C	0.13	0.0
Compound_320	CCCOC(=O)NCCCN(C)C	0.13	0.0
Compound_321	CCNC(=O)NC(=O)/C(=N/OC)/C#N	0.09	0.0
Compound_322	COP(=S)(Oc1ccccc1C(=O)OC(C)C)N	0.95	1.0
Compound_323	Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F	0.69	1.0
Compound_324	CC1OC(C)OC(OC(O1)C)C	0.47	0.0
Compound_325	CNC(=O)c1cc(Cl)cc(c1NC(=O)c1cc(nn1c1ncc(cc1Cl)Cl)Br)Cl	0.17	0.0
Compound_326	Clc1ccccc1c1nnc(nn1)c1ccccc1Cl	0.97	1.0
Compound_327	CCC1/C=C/C=C/C=C/C=C/C(CC2OC(CC(CC(C/C=C/C(=O)OC1C)O)O)(O)CC(C2C(=O)O)O)OC1OC(C)C(C(C1O)N)O	0.01	0.0
Compound_328	N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Cn1nnc(n1)C(F)(F)F	0.07	0.0
Compound_329	CNC(=O)Oc1cccc(c1)C	0.91	1.0
Compound_330	CCNc1nc(Cl)nc(n1)NC(C)(C)C	0.36	0.0
Compound_331	CNC(=O)O/N=C/C(SC)(C)C	0.26	0.0
Compound_332	CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1	0.54	1.0
Compound_333	O=C(C1=C(C)OCCS1)Nc1ccccc1	0.11	0.0
Compound_334	CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC	0.13	0.0
Compound_335	COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC	0.46	0.0
Compound_336	Clc1c(Cl)c(N(=O)=O)c(c(c1Cl)Cl)Cl	0.17	0.0
Compound_337	CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1	0.96	1.0
Compound_338	Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O	0.13	0.0
Compound_339	CCNc1nc(NCC)nc(n1)SC	0.68	1.0
Compound_340	CCNc1nc(NCC)nc(n1)Cl	0.95	1.0
Compound_341	C=CCOC1=NS(=O)(=O)c2c1cccc2	0.47	0.0
Compound_342	Cl/C=C/CO/N=C(/C1=C(O)CC(CC1=O)CC(SCC)C)\CC	0.91	1.0
Compound_343	CCN(/C(=C/N(=O)=O)/NC)Cc1ccc(nc1)Cl	0.04	0.0
Compound_344	CCSC(CC1CC(=C(C(=O)C1)/C(=N/OCC)/CCC)O)C	0.67	1.0
Compound_345	CO/N=C(\c1ccccc1CO/N=C(/C=C/c1c(Cl)cccc1Cl)\C)/C(=O)NC	0.14	0.0
Compound_346	CO/C=C(\c1ccccc1CO/N=C(/C=C/c1ccc(cc1)Cl)\C)/C(=O)OC	0.57	1.0
Compound_347	COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl	0.92	1.0
Compound_348	CC(=CCNc1ncnc2c1[nH]cn2)C	0.09	0.0
Compound_349	O[C@@H](C(C)(C)C)/C(=C\c1ccc(cc1)Cl)/n1ncnc1	0.82	1.0
Compound_350	Clc1ccc(c(c1)Cl)/C=C(\C(C(C)(C)C)O)/n1cncn1	0.86	1.0
Compound_351	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C	0.27	0.0
Compound_352	CCCCCCCCNCCNCCNCCCCCCCC	0.63	1.0
Compound_353	CCOP(=S)(O/N=C(/c1ccccc1)\C#N)OCC	0.78	1.0
Compound_354	CCCCCCCC(=O)Oc1c(I)cc(cc1I)C#N	0.86	1.0
Compound_355	CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N	0.84	1.0
Compound_356	N#Cc1cc(Br)c(c(c1)Br)O	0.19	0.0
Compound_357	N#CCCC(C#N)(CBr)Br	0.86	1.0
Compound_358	CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C	0.98	1.0
Compound_359	N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br	0.26	0.0
Compound_360	N#C[C@H](c1cccc(c1)Oc1ccccc1)OC(=O)[C@@H]1[C@@H](C1(C)C)C=C(Br)Br	0.98	1.0
Compound_361	OCC(N(=O)=O)(CO)Br	0.96	1.0
Compound_362	COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC	0.88	1.0
Compound_363	Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1	0.14	0.0
Compound_364	COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C	0.37	0.0
Compound_365	N=C(N1CCOCC1)N=C(N)N	0.02	0.0
Compound_366	CNC(=O)CSP(=O)(OC)OC	0.84	1.0
Compound_367	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_368	CCOCN(c1c(C)cccc1CC)C(=O)CCl	0.99	1.0
Compound_369	N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.67	1.0
Compound_370	CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C	0.02	0.0
Compound_371	CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C	0.08	0.0
Compound_372	CCOc1cc(ccc1OCC)NC(=O)OC(C)C	0.67	1.0
Compound_373	CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC	0.95	1.0
Compound_374	[O-]C(=O)C	0.75	1.0
Compound_375	CCSS(=O)(=O)CC	0.88	1.0
Compound_376	OC(=O)COC(=O)c1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.88	1.0
Compound_377	ClCCP(=O)(O)O	0.62	1.0
Compound_378	COP(=O)(NC(=O)C)SC	0.91	1.0
Compound_379	CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C	0.93	1.0
Compound_380	CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F	0.95	1.0
Compound_381	N#C/C(=C(/c1cc(nn1CC)C)\OC(=O)C(C)(C)C)/c1ccc(cc1)C(C)(C)C	0.66	1.0
Compound_382	ClCC(=O)N(c1c(C)cccc1CC)COC(C)C	0.99	1.0
Compound_383	COC[C@@H](N(c1c(C)cccc1CC)C(=O)CCl)C	0.99	1.0
Compound_384	O=C(N(C)C)Nc1ccc(cc1)C(C)C	0.97	1.0
Compound_385	CNC(=O)Oc1ccccc1C(C)C	0.97	1.0
Compound_386	CC(OP(=O)(OC(C)C)SCc1ccccc1)C	0.98	1.0
Compound_387	O=C1N(OCC1(C)C)Cc1ccccc1Cl	0.94	1.0
Compound_388	O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1	0.53	1.0
Compound_389	CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C	0.83	1.0
Compound_390	N#Cc1ccccc1NC(=O)c1snc(c1Cl)Cl	0.9	1.0
Compound_391	C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1	0.94	1.0
Compound_392	O=C(c1ccccc1)NN(C(C)(C)C)C(=O)c1ccccc1	0.86	1.0
Compound_393	O=c1ccc(=O)[nH][nH]1	0.1	0.0
Compound_394	COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F	0.04	0.0
Compound_395	CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC	0.94	1.0
Compound_396	CCNc1nc(NC(C)C)nc(n1)SC	0.93	1.0
Compound_397	CCNc1nc(NC(C)C)nc(n1)OC	0.44	0.0
Compound_398	CCCCCCN[C@H]1C(O[C@@H]([C@@H]([C@H]1O)OC(=O)N)CO)NC1=NC2C(N1)C(O)CNC2=O	0.01	0.0
Compound_399	CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C	0.62	1.0
Compound_400	CCC(Nc1c(cc(cc1N(=O)=O)C(C)(C)C)N(=O)=O)C	0.81	1.0
Compound_401	CCC(c1ccccc1OC(=O)NC)C	0.93	1.0
Compound_402	CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl	0.14	0.0
Compound_403	CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC	0.03	0.0
Compound_404	Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C	0.12	0.0
Compound_405	Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc1c(F)cccc1F	0.92	1.0
Compound_406	CCCCCCCCc1c(CC)nc2n(c1N)ncn2	0.1	0.0
Compound_407	CCOc1ccccc1OS(=O)(=O)NC(=O)Nc1nc(OC)cc(n1)OC	0.55	1.0
Compound_408	O=C1C[C@@H]2[C@@H]([C@@]3([C@H]1CC(=C(C3)O)O)C)CC[C@]1([C@@]2(O)C=C[C@]1(C)[C@]([C@@H](CCC(O)(C)C)O)(O)C)C	0.09	0.0
Compound_409	OC(=O)/C=C(\C=C\[C@@]1(O)C(=CC(=O)CC1(C)C)C)/C	0.25	0.0
Compound_410	COC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1N)O)O)CO)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)N)O[C@@H]1[C@@H](CO)O[C@H]([C@@H]([C@H]1O)N)O	0.01	0.0
Compound_411	CC([C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](OC(=O)[C@@H](N(C(=O)[C@H](OC(=O)[C@@H](N(C1=O)C)Cc1ccccc1)C(C)C)C)Cc1ccccc1)C(C)C)C	0.56	1.0
Compound_412	CCC(=O)O[C@@H]1C[C@]2(C)[C@H]3CC[C@]4([C@H]([C@@H]3COC(=O)[C@H]2C[C@@H]1OC(=O)CC)CC[C@@H]4[C@@H]([C@H]1O[C@@H]1[C@H](C(C)C)CC)C)C	0.75	1.0
Compound_413	OC(=O)[C@H]1[C@H]2[C@]3([C@H]4[C@]51CC(=C)[C@](C5)(O)CC4)C=C[C@@H]([C@@]2(C)C(=O)O3)O	0.29	0.0
Compound_414	OC(=O)C1C2C=CC(C1(C(=O)O)N(=O)=O)C2	0.88	1.0
Compound_415	COc1ccc(cc1[O-])N(=O)=O	0.99	1.0
Compound_416	c1coc(c1)CNc1ncnc2c1[nH]cn2	0.11	0.0
Compound_417	CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1	0.94	1.0
Compound_418	O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3	0.03	0.0
Compound_419	CC(=O)OC[C@]12[C@@H](OC(=O)C)[C@@H](OC(=O)C)C[C@]([C@@]32OC([C@@H]([C@H]([C@H]1OC(=O)c1ccccc1)OC(=O)C)C3OC(=O)C)(C)C)(C)O	0.74	1.0
Compound_420	CCCCCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(COP(=O)(OP(=O)(OCC1OC(C(C1OP(=O)([O-])[O-])O)n1cnc2c1ncnc2N)[O-])[O-])(C)C)O	0.01	0.0
Compound_421	[S]	0.98	1.0
Compound_422	OC(=O)Cc1cccc2c1cccc2	0.57	1.0
Compound_423	OC(=O)C(CC(=O)O)(CC(=O)O)O	0.02	0.0
Compound_424	OC/C(=C/CNc1ncnc2c1[nH]cn2)/C	0.06	0.0
Compound_425	NC#N	0.97	1.0
Compound_426	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO	0.98	1.0
Compound_427	COc1ccc2c(c1CC=C(C)C)oc(=O)cc2	0.44	0.0
Compound_428	CCCC/C=C\CCCCCCCCCC=O	0.99	1.0
Compound_429	CCCC/C=C\CCCCCCCCCCOC(=O)C	0.94	1.0
Compound_430	O=CCCCCCCCCCCC/C=C\CCCC	0.99	1.0
Compound_431	CCCC/C=C\CCCCCCOC(=O)C	0.9	1.0
Compound_432	CCCCCC/C=C\CCCCCCCC=O	0.92	1.0
Compound_433	CCCC/C=C\CCCCCCCCOC(=O)C	0.94	1.0
Compound_434	CC(C1=CC2=CC[C@@H]3[C@]([C@H]2CC1)(C)CCC[C@@]3(C)C(=O)[O-])C	0.48	0.0
Compound_435	CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-]	0.08	0.0
Compound_436	OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@@H]([C@H]2O)CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O	0.29	0.0
Compound_437	CC(c1ccc(c(c1)O)C)C	0.79	1.0
Compound_438	O	0.96	1.0
Compound_439	OC(=O)CCCc1c[nH]c2c1cccc2	0.05	0.0
Compound_440	OC(=O)Cc1c[nH]c2c1cccc2	0.12	0.0
Compound_441	C/C=C(/C(=O)O[C@H]1C[C@@H](OC(=O)C)[C@@]2([C@H]3[C@@]41CO[C@]([C@H]4[C@@](C)([C@@H]([C@@H]3OC2)O)[C@@]12O[C@@]2(C)[C@H]2C[C@@H]1O[C@H]1[C@]2(O)C=CO1)(O)C(=O)OC)C(=O)OC)\C	0.09	0.0
Compound_442	O[C@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2COC(=O)[C@@H]2[C@]1(C)C[C@@H](O)[C@H](C2)O)C)[C@@H]([C@H](C(C)C)C)O	0.11	0.0
Compound_443	CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C	0.94	1.0