Index	SMILES	Probability	Label
Compound_1	CC(c1cccc(c1N=C=O)C(C)C)C	0.88	1.0
Compound_2	CCC(c1ccccc1)(N(C)C)CO	0.06	0.0
Compound_3	CCCCCCCCCCCCNCCNCCNCC(=O)O	0.83	1.0
Compound_4	CC(C(=O)Cl)C	0.97	1.0
Compound_5	CCCC[n+]1ccccc1	0.63	1.0
Compound_6	BrC1CCC(Br)C(Br)CCC(C(CCC1O)Br)Br	0.9	1.0
Compound_7	C[C@H]1OC(=O)c2c(C1)c(Cl)cc(c2O)C(=N[C@H](C(=O)O)Cc1ccccc1)O	0.07	0.0
Compound_8	C=CCC(C)C	0.75	1.0
Compound_9	CCCCCC(c1ccc(cc1)O)CC	0.04	0.0
Compound_10	O=C(C(=O)O)Cc1ccccc1	0.32	0.0
Compound_11	CCOc1nc(O)cc(=O)[nH]1	0.17	0.0
Compound_12	C=Cn1cc[n+](c1)C	0.27	0.0
Compound_13	COC(=O)C(C(OC(C(OC(C(F)(F)F)(C(=O)F)F)(F)F)(C(F)(F)F)F)(F)F)(F)F	0.66	1.0
Compound_14	C=CC(=O)OC(C(=O)c1ccccc1)c1ccccc1	0.9	1.0
Compound_15	Nc1c(Cl)cc(cc1Cl)C(F)(F)F	0.89	1.0
Compound_16	CCC1(CC)C(=O)NC(=O)NC1=O	0.11	0.0
Compound_17	CCCCCc1nc2CCCCc2c2c1CCCC2	0.6	1.0
Compound_18	Clc1cccc(c1)S(=O)C	0.99	1.0
Compound_19	CCOc1c2C(OC(=O)c2c(c(c1OCC)OCC)N)C1N(C)CCc2c1c(OC)c1c(c2)OCO1	0.11	0.0
Compound_20	CCCCOCc1ccc(c(c1)OC)O	0.96	1.0
Compound_21	CN(CCN(c1ccccn1)Cc1ccccc1)C	0.0	0.0
Compound_22	Nc1nc(nc(n1)C(F)C)NC1C(C)Cc2c1cc(C)cc2	0.41	0.0
Compound_23	COc1cc(N(=O)=O)c(cc1Cl)OC	0.88	1.0
Compound_24	Cc1c(CNCS(=O)(=O)O)c(=O)n(n1C)c1ccccc1	0.06	0.0
Compound_25	CCCCCCCCNC(C(c1ccc(cc1)SC(C)C)O)C	0.19	0.0
Compound_26	CCCCN(CCCC)CCCOC(=O)c1ccc(cc1)N	0.0	0.0
Compound_27	CC(c1ccccc1C(C)C)C	0.96	1.0
Compound_28	CN([C@@H]1C(=C(C(=N)O)C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=O)C1=C2O)O)N)N(C)C)O)O)C	0.02	0.0
Compound_29	CCCNc1ccc(cc1)C(=O)OCC(CN(C)C)O	0.02	0.0
Compound_30	O=C1OCCO1	0.9	1.0
Compound_31	COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C	0.31	0.0
Compound_32	O=N(=O)OCC(CON(=O)=O)(CON(=O)=O)CON(=O)=O	0.06	0.0
Compound_33	O=CC=Cc1ccccc1	0.99	1.0
Compound_34	CCCCCCCCCCCC(=O)OCCC(C)C	0.92	1.0
Compound_35	CCN1CCCC1=O	0.61	1.0
Compound_36	CCN(c1ccc(cc1)N)CC	0.8	1.0
Compound_37	CCCOc1ccc(c2c1sc1ccccc1c2=O)Cl	0.77	1.0
Compound_38	CN(CCC1=C(C(c2ccccn2)C)c2c(C1)cccc2)C	0.0	0.0
Compound_39	FC(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F	0.98	1.0
Compound_40	Oc1ccc2c(c1)cccc2	1.0	1.0
Compound_41	O=C(c1ccccc1)OOC(C)(C)C	0.87	1.0
Compound_42	OCCn1c(=O)n(CCO)c(=O)n(c1=O)CCO	0.01	0.0
Compound_43	COc1c(Br)cc(cc1Br)S(=O)(=O)c1cc(Br)c(c(c1)Br)OC	0.96	1.0
Compound_44	O=Nc1ccc(cc1)S(=O)(=O)Nc1noc(c1)C	0.06	0.0
Compound_45	OC(=O)C1CCN1C12CC3CC(C2)CC(C1)C3	0.01	0.0
Compound_46	Cc1cc(ccc1Oc1ccc(cc1)S(=O)C(F)(F)F)n1c(=O)[nH]c(=O)n(c1=O)C	0.17	0.0
Compound_47	COC1CCC=CO1	0.95	1.0
Compound_48	Brc1c(O)c(cc(c1C)C1(OS(=O)(=O)c2c1cccc2)c1cc(C(C)C)c(c(c1C)Br)O)C(C)C	0.98	1.0
Compound_49	C1CN=C(N1)Cc1cccc2c1cccc2	0.0	0.0
Compound_50	CNC(Cc1cccs1)C	0.13	0.0
Compound_51	CCCN(c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O)CCC	0.56	1.0
Compound_52	ClC(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)Cl	0.98	1.0
Compound_53	OC(=O)C(=O)N(c1c(C)cccc1C(=O)O)Cn1cccn1	0.03	0.0
Compound_54	Oc1cccc(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_55	CCc1c([nH]n(c1=O)C1CCN(CC1)C)c1ccccc1	0.01	0.0
Compound_56	c1ccc2c(c1)sc1c2cccc1	1.0	1.0
Compound_57	Clc1c(ccc(c1Cl)Cl)c1ccc(c(c1Cl)Cl)Cl	1.0	1.0
Compound_58	OC(=O)c1ccc(cc1Cl)S(=O)(=O)C	0.54	1.0
Compound_59	Oc1ccc(cc1)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_60	Clc1cc(Cl)c(c(c1Cl)N(=O)=O)Cl	0.2	0.0
Compound_61	Cc1ncoc1C#N	0.49	0.0
Compound_62	C#CC1(C)CCCC(O1)(C)C	0.68	1.0
Compound_63	O=C(Nc1ccccc1)ON=C(C)C	0.42	0.0
Compound_64	O=C1C(c2ccccc2)C(=O)c2c1cccc2	0.96	1.0
Compound_65	CCCCCCCC(=O)Cl	0.99	1.0
Compound_66	CCCCOC(=O)c1c(Cl)c(Cl)c(c(c1C(=O)O)Cl)Cl	0.81	1.0
Compound_67	OCC1OC(CC1O)n1cnc2c1[nH]cnc2=O	0.0	0.0
Compound_68	OC1CCC2OC(C(C2)C)C(=CCCC2=NCCCC32C(C=C1C)C(=C(CC3)C1C=C(C(=O)O1)C)C)C	0.06	0.0
Compound_69	COP(=O)(OC(=CC(=O)OC(c1ccccc1)C)C)OC	0.89	1.0
Compound_70	NCc1cccc(c1)N	0.75	1.0
Compound_71	O=C1CCCO1	0.93	1.0
Compound_72	COc1cc(OC)nc(n1)NC(=O)Oc1ccccc1	0.39	0.0
Compound_73	COC(=O)c1sccc1S(=O)(=O)N=C=O	0.6	1.0
Compound_74	CCC(c1cc(N=Nc2ccc(cc2)N(=O)=O)cc(c1O)C(CC)C)C	0.82	1.0
Compound_75	OC(=O)[C@@H]([C@H](C(=O)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1	0.1	0.0
Compound_76	C#CC1(O)CCC2C1(C)CCC1C2CCc2c1ccc(c2)OC1CCCC1	0.41	0.0
Compound_77	CC1CC(C)(C)CC(C1)(c1ccc(cc1)O)c1ccc(cc1)O	0.96	1.0
Compound_78	OC(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C	0.61	1.0
Compound_79	CCOP(=O)(OP(=O)(OCC)OCC)OCC	0.95	1.0
Compound_80	OP(=O)(Oc1ccccc1)O	0.57	1.0
Compound_81	Fc1ccc(cc1)C(c1ccc(cc1)F)N1CCN(CC1)CC=Cc1ccccc1	0.01	0.0
Compound_82	ClCC(=CCl)Cl	0.93	1.0
Compound_83	Clc1ccc(c(c1)N(=O)=O)N	0.78	1.0
Compound_84	COC(=O)C	0.86	1.0
Compound_85	OCCC1CCN(CC1)CCCN1c2ccccc2Sc2c1cc(cc2)S(=O)(=O)N(C)C	0.01	0.0
Compound_86	NC(=O)O	0.4	0.0
Compound_87	FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)F	0.2	0.0
Compound_88	Clc1ccc(cc1)C1(O)c2ccccc2C2=NCCN12	0.0	0.0
Compound_89	CCC(CCCC(C)C)(O)C	0.67	1.0
Compound_90	O=C(NC1C(=O)N2C1SCC(=C2C(=O)O)COC(=O)C)CSc1ccncc1	0.0	0.0
Compound_91	O=C1OCCN1N=Cc1ccc(o1)N(=O)=O	0.05	0.0
Compound_92	CCCCN(CCC(c1cc2c(Cl)cc(cc2c2c1ccc(c2)C(F)(F)F)Cl)O)CCCC	0.01	0.0
Compound_93	CCc1ccc(cc1)C(c1ccc(cc1)CC)C(Cl)Cl	0.98	1.0
Compound_94	CC(Cl)C	0.96	1.0
Compound_95	S=c1ccccn1O	0.09	0.0
Compound_96	CCCc1ccc(cc1)Br	0.99	1.0
Compound_97	COc1ccc(c(c1)N(=O)=O)N=NC(C(=O)Nc1ccccc1OC)C(=O)C	0.85	1.0
Compound_98	COc1nccnc1NS(=O)(=O)c1ccc(cc1)N	0.06	0.0
Compound_99	ClCCN(C(=O)NC1CCCCC1)N=O	0.05	0.0
Compound_100	FC(C(Cl)(Cl)F)(Cl)Cl	0.86	1.0
Compound_101	CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1	0.01	0.0
Compound_102	CCC1=NC(CC1(c1ccccc1)c1ccccc1)C	0.19	0.0
Compound_103	BrCC=CCBr	0.71	1.0
Compound_104	CCC(=O)C1C(=O)CC(CC1=O)C(=O)O	0.49	0.0
Compound_105	c1ccc(cc1)c1ccc(cc1)c1ccccc1	0.16	0.0
Compound_106	Cc1ccc(cc1)N1N=C(C(C1=O)N=Nc1ccc(cc1Cl)c1ccc(c(c1)Cl)N=NC1C(=NN(C1=O)c1ccc(cc1)C)C)C	0.55	1.0
Compound_107	CC=C(C(C(C)(C)C)C)C	0.84	1.0
Compound_108	CN(c1ccc(cc1)N=Nc1ccccc1)C	0.72	1.0
Compound_109	OC(=NCc1ccccc1)CCNNC(=O)c1ccncc1	0.02	0.0
Compound_110	c1ccc(cc1)c1nc(nnc1c1ccccc1)c1ccc(cc1)c1nnc(c(n1)c1ccccc1)c1ccccc1	0.44	0.0
Compound_111	CCCOCCO	0.98	1.0
Compound_112	NNc1nnc(c2c1cccc2)NN	0.73	1.0
Compound_113	OCCN(CC(=O)O)CCO	0.24	0.0
Compound_114	CCCCC[C@@H]1CCC(CC1)c1ccc(cc1)C(=O)C	0.77	1.0
Compound_115	OC(=O)c1cc(ccc1Cl)N(=O)=O	0.8	1.0
Compound_116	Nc1ccc2c(c1)C(=O)c1c(C2=O)cccc1	0.97	1.0
Compound_117	CNCC(=O)c1ccc(c(c1)O)O	0.05	0.0
Compound_118	Nc1ccc(cc1)C(=C1C=CC(=N)C(=C1)C)c1ccc(cc1)N	0.84	1.0
Compound_119	CCOCCN=C(c1ccccc1)C(C)C	0.22	0.0
Compound_120	OC(=O)c1cccnc1	0.12	0.0
Compound_121	OC(=O)CCCCn1c(=O)c2n(C)cnc2n(c1=O)C	0.0	0.0
Compound_122	OC(=O)CC[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C	0.13	0.0
Compound_123	CCCCC1(CC)C(=O)NC(=O)NC1=O	0.03	0.0
Compound_124	OCC(CNC(=O)c1c(I)c(C(=O)N(CC(CO)O)C)c(c(c1I)N)I)O	0.01	0.0
Compound_125	CSc1ccc(c(c1C)Cl)C(=O)C	0.97	1.0
Compound_126	COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C	0.97	1.0
Compound_127	CCC(n1ncn(c1=O)c1ccc(cc1)N1CCN(CC1)c1ccc(cc1)OC[C@H]1CO[C@](O1)(Cn1cncn1)c1ccc(cc1Cl)Cl)C	0.02	0.0
Compound_128	Oc1ccc2c(c1)N(C(=O)N)c1ccccc1C=C2	0.03	0.0
Compound_129	O=C1CCCCCCCCCCCN1	0.42	0.0
Compound_130	Clc1ccc(cc1)CSC(=Nc1ccc(cc1Cl)Cl)Cn1cncn1	0.14	0.0
Compound_131	OCCN(c1nc(Nc2ccc(c(c2)S(=O)(=O)O)C=Cc2ccc(cc2S(=O)(=O)O)Nc2nc(Nc3ccccc3)nc(n2)N(CCC(=O)N)CCO)nc(n1)Nc1ccccc1)CCC(=O)N	0.08	0.0
Compound_132	OC(C1CCc2c(O1)ccc(c2)F)CNCC(C1CCc2c(O1)ccc(c2)F)O	0.01	0.0
Compound_133	OC(=O)[C@H](Cc1c[nH]c2c1cccc2)N	0.01	0.0
Compound_134	Clc1ccc2c(c1)[nH]c(=S)o2	0.87	1.0
Compound_135	ClC=CCN12(Cl)CN3CN(C2)CN(C1)C3	0.95	1.0
Compound_136	OCC(OCn1cnc2c1[nH]c(N)nc2=O)CO	0.0	0.0
Compound_137	ClCCCC(C(=O)OCC(C)C)(C)C	0.78	1.0
Compound_138	O=C1NC(=O)CN1Cc1ccccc1	0.02	0.0
Compound_139	Cc1cc(N)c(cc1C)C	1.0	1.0
Compound_140	CC(=O)OC1CC2CC1C1C2C=CC1	0.99	1.0
Compound_141	COc1cc(cc(c1OC)OC)C(c1cnc(nc1N)N)O	0.18	0.0
Compound_142	N#CCCN(c1ccc(cc1)N=Nc1c(Cl)cc(cc1Cl)N(=O)=O)CC	0.82	1.0
Compound_143	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C	0.01	0.0
Compound_144	CCCC1CCC(CC1)C1CCC(=O)CC1	0.97	1.0
Compound_145	O=C(Cc1ccccc1)OCCc1ccccc1	0.95	1.0
Compound_146	O=CC=O	0.4	0.0
Compound_147	N#CC(=C(c1ccccc1)c1ccccc1)C(=O)OCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N	0.91	1.0
Compound_148	BrCC(=O)c1cc(O)cc(c1)O	0.99	1.0
Compound_149	CC(CCNCCC(C)C)C	0.7	1.0
Compound_150	CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC	0.75	1.0
Compound_151	COc1cc(ccc1O)c1oc2cc(O)cc(c2c(=O)c1O)O	0.97	1.0
Compound_152	OC(COc1ccc(cc1)C(=O)O)CNC(C)C	0.01	0.0
Compound_153	C1CCC2C(C1)CCCC2	0.84	1.0
Compound_154	FC(C(=O)O)F	0.93	1.0
Compound_155	Clc1ccc(cc1Cl)c1cc(Cl)c(c(c1Cl)Cl)Cl	1.0	1.0
Compound_156	O[C@H](COc1cccc2c1CCCC2=O)CNC(C)(C)C	0.0	0.0
Compound_157	CCC1C2CCc3c(C2CCC1(C)C(=O)O)ccc(c3)O	0.31	0.0
Compound_158	CC(=O)OC1(CCC2C1(C)CC1OC31C2CC(C1=CC(=O)C=CC31C)F)C(=O)COC(=O)C	0.55	1.0
Compound_159	CCOP(=S)(SCCS(=O)(=O)CC)OCC	0.6	1.0
Compound_160	O=CC(=O)O	0.15	0.0
Compound_161	CCCCCCC(OC(=O)CC#N)C	0.93	1.0
Compound_162	Nc1cc(Cl)cc(c1)Cl	0.92	1.0
Compound_163	O=Cc1ccc(cc1)Cl	0.97	1.0
Compound_164	COC(=O)Nc1cccc(c1)O	0.78	1.0
Compound_165	Cc1ccccc1O	0.99	1.0
Compound_166	O=c1oc(nc2c1cccc2)c1ccc(cc1)c1nc2ccccc2c(=O)o1	0.16	0.0
Compound_167	O[C@H]1CCC(=C)C(=CC=C2CCC[C@]3([C@H]2CC[C@@H]3[C@@H](C=C[C@@H](C(C)C)C)C)C)C1	0.03	0.0
Compound_168	CCOS(=O)(=O)O	0.17	0.0
Compound_169	ClC1C(Cl)C2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl	0.96	1.0
Compound_170	CCCCCC	0.98	1.0
Compound_171	C=CCCCC=C(C)C	0.38	0.0
Compound_172	OCCO	0.98	1.0
Compound_173	O=P(Oc1ccccc1C(C)(C)C)(Oc1ccccc1C(C)(C)C)Oc1ccccc1	0.98	1.0
Compound_174	O=C1NN(CC1(C)C)c1ccc(cc1)C(=O)O	0.02	0.0
Compound_175	CCCCC(=O)O	0.57	1.0
Compound_176	OCCc1ccc(cc1)OCC(CNC(C)C)O	0.01	0.0
Compound_177	Clc1ccc(c(c1)O)N(=O)=O	0.95	1.0
Compound_178	CC(=O)C(=O)C	0.85	1.0
Compound_179	FCF	0.99	1.0
Compound_180	COC(=O)Oc1cc(N)c(cc1C(C)(C)C)C(C)(C)C	0.95	1.0
Compound_181	Oc1ccc2c(c1)CCC2	0.99	1.0
Compound_182	FC(c1ccc(cc1)C1OCC(=O)NC1)(F)F	0.03	0.0
Compound_183	COc1cc2c(cc1OC)N1C3[C@@]42CCN2[C@H]4C[C@@H]4[C@H]3C(CC1=O)OCC=C4C2	0.01	0.0
Compound_184	O=N(=O)c1ccc(c(c1)S(=O)(=O)O)C	0.42	0.0
Compound_185	CCOC(=O)CP(=O)(OCC)OCC	0.96	1.0
Compound_186	OCCCl	0.98	1.0
Compound_187	CCCCNCCO	0.9	1.0
Compound_188	FC(OC(C(Cl)(F)F)(Cl)F)(F)F	0.39	0.0
Compound_189	OC(=O)C1OC(Oc2ccc3c(c2)oc(=O)cc3C)C(C(C1O)O)O	0.76	1.0
Compound_190	Oc1c(C)n(n(c1=O)c1ccccc1)C	0.03	0.0
Compound_191	Brc1cc(Cl)c2c(c1)C(=O)C(=C1Nc3c(C1=O)cc(cc3Br)Br)N2	0.25	0.0
Compound_192	CC(=C)CC1CCCCCCCCCCC1=O	0.92	1.0
Compound_193	COCCOc1cc(ccc1OCCOC)C(=O)OCC	0.7	1.0
Compound_194	CCn1c(=CC(=c2sc(=C3SC(=S)N(C3=O)CC(=O)O)n(c2=O)CC(=O)O)C)sc2c1cccc2	0.04	0.0
Compound_195	C=CC(O)(C)C	0.88	1.0
Compound_196	OC(=O)C(Cl)(Cl)C	0.9	1.0
Compound_197	CC(=C)c1cccc(c1)C(=C)C	0.93	1.0
Compound_198	CC(=C)C(=O)OCC[N+](C)(C)C	0.06	0.0
Compound_199	FC1(F)OCC1(F)F	0.97	1.0
Compound_200	CCCOC(OCCC)OCCC	0.97	1.0
Compound_201	CC(OC(=O)c1ccc(c(c1)NN=C1C(=O)C(=Cc2c1cccc2)C(=O)Nc1cc(Cl)c(cc1Cl)NC(=O)C1=Cc2ccccc2C(=NNc2cc(ccc2C)C(=O)OC(C)C)C1=O)C)C	0.27	0.0
Compound_202	Oc1ccc(cc1)C(=O)c1ccc(cc1)Cl	0.99	1.0
Compound_203	O=C1CC(=NN1c1ccc(cc1)S(=O)(=O)O)C	0.21	0.0
Compound_204	CC(c1cc(ccc1OP(Oc1ccc(cc1C(C)(C)C)C(C)(C)C)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C	0.99	1.0
Compound_205	COC(=O)C1C2C=CC(N1C(c1ccccc1)C)C2	0.21	0.0
Compound_206	C[C@@H]1O[C@H](C)C[NH2+]C1	0.05	0.0
Compound_207	COc1ccc2c(c1)ccc(c2)CCC(=O)C	0.08	0.0
Compound_208	Oc1ccc(cc1)C(c1ccccc1S(=O)(=O)Oc1ccccc1)c1ccc(cc1)O	0.91	1.0
Compound_209	Fc1cc(F)c(c(c1F)C(=O)O)F	0.92	1.0
Compound_210	N#CC=C(CCC=C(C)C)C	0.46	0.0
Compound_211	Clc1ccc(cc1)C(=O)c1ccccc1Cl	0.99	1.0
Compound_212	CC(=O)Nc1ccccc1	0.94	1.0
Compound_213	CC(=C)C1CC=C(C(=O)C1)C	0.78	1.0
Compound_214	O=C(c1ccccn1)Nc1c(C)cccc1C	0.53	1.0
Compound_215	COCCN(c1ccc(c(c1)NC(=O)C)N=Nc1snc2c1cc(cc2)N(=O)=O)CCOC	0.29	0.0
Compound_216	Cc1ccc(cc1)C(=O)OCC1OC(CC1OC(=O)c1ccc(cc1)C)n1cc(C)c(=O)[nH]c1=O	0.01	0.0
Compound_217	C=CCOC1CC2CC1C1C2CC=C1	0.99	1.0
Compound_218	N#CC=Cc1cc(C)c(c(c1)C)Nc1ccnc(n1)Nc1ccc(cc1)C#N	0.05	0.0
Compound_219	COC(=O)C1=C(C#N)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC(C)C)C	0.03	0.0
Compound_220	O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@]2(Br)[C@@H](O)C[C@]2([C@H]1CC[C@]2(O)C(=O)C)C)C	0.24	0.0
Compound_221	CCCCCCCCOC(=O)[C@H](Oc1ccc(cc1C)Cl)C	0.92	1.0
Compound_222	COB(OC)OC	0.97	1.0
Compound_223	ClC1CC(C(C1Cl)Cl)Cl	0.83	1.0
Compound_224	CN(CCOCCOC(=O)NCC1(C)CC(NC(=O)OCCOCCN(C)C)CC(C1)(C)C)C	0.02	0.0
Compound_225	CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC	0.05	0.0
Compound_226	CCCCCC#CC(=O)OC	0.98	1.0
Compound_227	CCOC(=O)C(OC(=O)C)(CC(=O)OCC)CC(=O)OCC	0.3	0.0
Compound_228	ONC(C)C	0.78	1.0
Compound_229	O=C1C[C@]2([C@@H]([C@H]1C)C2)C(C)C	0.92	1.0
Compound_230	O=C1OCCCCCCCCCCCCC=C1	0.97	1.0
Compound_231	Cc1ccc(cc1)C(O)C	0.51	1.0
Compound_232	NC[C@@H](c1ccc(cc1)O)O	0.02	0.0
Compound_233	c1ccc(cc1)c1ccc(cc1)C(n1ccnc1)c1ccccc1	0.05	0.0
Compound_234	OC(=N)C1(CCN(CC1)CCCN1c2ccccc2CCc2c1cccc2)N1CCCCC1	0.0	0.0
Compound_235	CC(OC(=O)c1cccc(n1)Cl)C	0.9	1.0
Compound_236	O=C1OC(C(N1)Cc1ccccc1)COS(=O)(=O)c1ccc(cc1)N(=O)=O	0.58	1.0
Compound_237	N#Cc1c(N)nc(nc1N)NC1CC1	0.65	1.0
Compound_238	CCC(C(=O)O)(C)C	0.71	1.0
Compound_239	NNC(C(=O)O)(Cc1ccc(c(c1)OC)OC)C	0.03	0.0
Compound_240	N#Cc1ccc(cc1N(=O)=O)C(F)(F)F	0.99	1.0
Compound_241	CCCCC(C(=O)OOC(CC)(C)C)CC	0.81	1.0
Compound_242	ClC=C(CSC(=O)N(C(C)C)C(C)C)Cl	0.85	1.0
Compound_243	C=CCc1ccc(c(c1)OC)O	0.11	0.0
Compound_244	Clc1ccc(c(c1)Cl)C(Cn1cncc1)OCc1ccc(cc1)Sc1ccccc1	0.3	0.0
Compound_245	C=Cc1ccc(c(c1)C=C)O	0.98	1.0
Compound_246	Clc1cccc(c1)c1ccccc1	0.78	1.0
Compound_247	CCCOC(=O)c1c(C(=O)OCCC)c(Cl)c(c(c1Cl)Cl)Cl	0.9	1.0
Compound_248	OC(C(C(C(F)(F)F)(F)F)(F)F)(F)F	0.83	1.0
Compound_249	Nc1nc2[nH]cc(c2c(=O)[nH]1)CCc1ccc(cc1)C(=O)O	0.01	0.0
Compound_250	CC(C(c1ccccc1)O)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	0.0	0.0
Compound_251	Brc1ccc2c(c1)[nH]c(n2)C1C2CCC(N1C(=O)OC(C)(C)C)C2	0.12	0.0
Compound_252	CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	0.93	1.0
Compound_253	ICC#N	0.84	1.0
Compound_254	C1COC=CC1	0.96	1.0
Compound_255	COC(=O)COc1ccc(cc1Cl)Cl	0.98	1.0
Compound_256	CCCCOCC(O)C	0.98	1.0
Compound_257	SCC(C(CS)O)O	0.5	0.0
Compound_258	O=C1NC(=O)CC2(C1)CCCC2	0.03	0.0
Compound_259	CCCCCCCCCC=O	0.96	1.0
Compound_260	Clc1ccc(cc1)CNC1CCCC1	0.22	0.0
Compound_261	N#CC(c1ccc(c(c1)OC)OC)(C(C)C)CCCNCCc1ccc(c(c1)OC)OS(=O)(=O)O	0.14	0.0
Compound_262	CCC(Nc1ccc(cc1)NC(CC(CC)C)CC)CC(CC)C	0.44	0.0
Compound_263	COP(=O)(Oc1ccc(c(c1)C)S(=O)C)OC	0.94	1.0
Compound_264	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_265	CC(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)(Sc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C)C	0.14	0.0
Compound_266	CCCCC(COC(=O)c1c(C(=O)OCC(CCCC)CC)c(Cl)c(c(c1Cl)Cl)Cl)CC	0.98	1.0
Compound_267	ON=C1[C@H](C)C[C@@](C)(O)[C@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C(=O)O[C@@H]([C@@]([C@@H]([C@H]1C)O)(C)O)CC)C	0.01	0.0
Compound_268	COc1ccc(cc1N)S(=O)(=O)O	0.75	1.0
Compound_269	CCCCCCCCCC(=O)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)Oc1c2cc3cc1Oc1ccc(cc1Cl)C[C@@H]1C(=O)N[C@H](C(=O)N[C@H]3C(=O)N[C@H]3C(=O)N[C@@H]([C@@H](c4ccc(O2)c(Cl)c4)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2NC(=O)C)O)O)C(=O)N[C@H](c2c(c4cc3ccc4O)c(cc(c2)O)O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)C(=O)O)c2cc(O)cc(c2)Oc2cc([C@H](C(=O)N1)N)ccc2O	0.05	0.0
Compound_270	Clc1cnc(c(c1Cl)Cl)C(Cl)(Cl)Cl	0.95	1.0
Compound_271	CCCCCCCCCCCC[N+](Cc1ccc(cc1)CC)(C)C	0.24	0.0
Compound_272	CCCC(C(Cc1ccc(cc1)OP(=S)(Oc1ccc(cc1)CC(C(C(CCC)C)CCC)C)S)C)C(CCC)C	0.96	1.0
Compound_273	OC(=O)CN(CP(=O)(O)O)CC(=O)O	0.06	0.0
Compound_274	NC(=O)c1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F	0.46	0.0
Compound_275	CCOC(=O)C(C(=O)C)Cl	0.87	1.0
Compound_276	Ic1cc(I)c2c(c1O)nccc2	0.03	0.0
Compound_277	CCNC1C2CCC(C1c1ccccc1)C2	0.02	0.0
Compound_278	ClC(=O)C1CCCO1	0.74	1.0
Compound_279	O=C1CCC(C(=O)N1)N1Cc2c(C1=O)cccc2N	0.0	0.0
Compound_280	CCCCCCCCCCCCCCCCOC(=O)c1ccc(c(c1)NC(=O)C(C(=O)C(C)(C)C)N1C(=O)OC(C1=O)(C)C)Cl	0.49	0.0
Compound_281	Cc1ccccc1C(c1cccc(c1O)O)c1ccccc1C	0.99	1.0
Compound_282	O=C(OC(C)(C)C)NC(C(=O)O)C(C)C	0.2	0.0
Compound_283	CCOP(=O)(Oc1ccc(cc1)N(=O)=O)OCC	0.99	1.0
Compound_284	COc1cc2[nH]c(=O)c(=O)[nH]c2cc1N(=O)=O	0.06	0.0
Compound_285	CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@@H](OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(OCC[N+](C)(C)C)[O-]	0.37	0.0
Compound_286	OC(=O)CCCC(=O)O	0.07	0.0
Compound_287	O=N(=O)c1ccc(cc1)CCc1ccc(cc1)N(=O)=O	0.97	1.0
Compound_288	O=NN(c1c(C)n(n(c1=O)c1ccccc1)C)C	0.15	0.0
Compound_289	Clc1ccc(c(c1O)C(=O)O)Cl	0.78	1.0
Compound_290	Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1C)Cl	1.0	1.0
Compound_291	CC(C(=O)c1ccccc1)C	0.99	1.0
Compound_292	ClCBr	0.97	1.0
Compound_293	c1ccc(cc1)CC1=NCCN1	0.0	0.0
Compound_294	CCNC(=O)C1CCCN1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)CO)CC(C)C)CC(C)C)CCCN=C(N)N	0.01	0.0
Compound_295	CCc1cccc(c1N)C	0.79	1.0
Compound_296	CC(=O)OCCC(OC(=O)C)C	0.42	0.0
Compound_297	COC(=O)[C@H](C(C)C)NC(=O)Oc1ccccc1	0.75	1.0
Compound_298	CNNCc1ccc(cc1)C(=O)NC(C)C	0.01	0.0
Compound_299	CC#CCC([C@@H](C=CC1[C@H](O)C[C@H]2[C@@H]1CC(=CCCCC(=O)O)C2)O)C	0.14	0.0
Compound_300	CCCCCCCCCCCCCCCCCCN(C)C	0.87	1.0