smiles	loglikelihood	phscore	position
C=CC(=O)N1CCCC(c2nc3cnc(N)n(-c4cccc(Cl)c4)c-3n2)C1	34.426982	0.81110805	0-6
C=CC(=O)N1CCCC(c2nc3cnc(N)n(CC(C)(C)CO)c-3n2)C1	41.893902	0.8083977	0-23
C=CC(=O)N1CCCC(c2nc3cnc(N)n(-c4ccccc4C)c-3n2)C1	42.204506	0.80635667	0-33
C=CC(=O)N1CCCC(c2nc3cnc(N)n(CCCC)c-3n2)C1	40.199709	0.8095064	0-50
C=CC(=O)N1CCCC(c2nc3cnc(N)n(-c4ccc(OC)c(F)c4)c-3n2)C1	41.637389	0.8153102	0-57
C=CC(=O)N1CCCC(c2nc3cnc(N)n(-c4ccc(OC)c(OC)c4)c-3n2)C1	42.604997	0.80866337	0-65
C=CC(=O)N1CCCC(c2nc3cnc(N)n(CC(C)(C)C)c-3n2)C1	44.940835	0.80222994	0-77
C=CC(=O)N1CCCC(c2nc3cnc(N)n(CCC(C)C)c-3n2)C1	41.765867	0.6679031	0-76
C=CC(=O)N1CCCC(c2nc3cnc(N)n(C=C)c-3n2)C1	40.370428	0.6477835	0-82
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(CC)c-3n2)C1	41.733298	0.8074215	1-16
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(CC(C)(C)CO)c-3n2)C1	39.848974	0.80823153	1-23
C=CC(=O)N1CCCC(c2nc3cnc(N)n(C(C)(C)C)c-3n2)C1	42.664269	0.81496006	0-34
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(C#CC)c-3n2)C1	44.212853	0.8073905	1-55
C=CC(=O)N1CCCC(c2nc3cnc(N)n(Cc4ccccn4)c-3n2)C1	40.761686	0.80998045	0-47
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(COc4ccc(C)cc4)c-3n2)C1	52.774670	0.8163055	1-75
C=CC(=O)N1CCCC(c2nc3cnc(N)n(COc4ccc(C)cc4)c-3n2)C1	43.503830	0.7957312	0-75
C=CC(=O)N1CCCC(c2nc3cnc(N)n(CC)c-3n2)C1	38.361861	0.643397	0-16
C=CC(=O)N1CCCC(c2nc3cnc(N)n(-c4ccc(OC)c(Cl)c4)c-3n2)C1	40.598876	0.81518394	0-24
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4ccc(OC)c(OC)c4)c-3n2)C1	48.067955	0.81971925	4-65
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(-c4ccccc4)c-3n2)C1	44.136237	0.80497646	5-9
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(CC)c-3n2)C1	47.508827	0.80965126	5-16
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4cccc(Cl)c4)c-3n2)C1	37.487147	0.8300149	4-6
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(CCCC(=O)c4ccc(C)cc4)c-3n2)C1	49.152904	0.6501419	1-92
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C4CNCN(C(=O)C=C)C4)c-3n2)C1	42.753442	0.66832894	4-31
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4ccc(NC)cc4)c-3n2)C1	45.793301	0.8283602	4-53
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(COc4ccc(C)cc4)c-3n2)C1	49.417384	0.80285174	4-75
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4cccc(Cl)c4O)c-3n2)C1	47.081914	0.8183896	4-97
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(-c4ccccc4SC)c-3n2)C1	48.941908	0.815909	1-46
C=CC(=O)N1CCCC(Nc2nc3cnc(N)n(-c4c(Cl)cccc4Cl)c-3n2)C1	42.175113	0.8108899	1-51
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(C(C)(C)C)c-3n2)C1	46.702802	0.8132751	5-34
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(Cc4ccccn4)c-3n2)C1	49.343084	0.81766397	5-47
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(CC)c-3n2)C1	41.003734	0.805039	4-16
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(C(C)(C)C#N)c-3n2)C1	49.432535	0.6622316	5-58
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(CC(C)C)c-3n2)C1	41.658289	0.8075088	4-30
C#CC(=O)N1CCCC(n2c(N)ncc3nc(CC4CCCN(C(=O)C=C)C4)nc2-3)C1	43.776552	0.66891587	4-39
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(CCCCCC)c-3n2)C1	46.417050	0.81237316	4-43
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4ccc(Cl)c(OC)c4)c-3n2)C1	48.494822	0.80483705	4-59
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C4CCC(=C)OC4)c-3n2)C1	42.886436	0.66816264	4-48
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C#CC)c-3n2)C1	44.870806	0.6600394	4-55
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4cc(C)cc(OC)c4)c-3n2)C1	48.936534	0.684768	4-84
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C(C)(C)C#N)c-3n2)C1	42.999552	0.8058922	4-58
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(C(C)(C)C)c-3n2)C1	48.059414	0.78959775	6-34
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4ccc(C)cc4C)c-3n2)C1	48.856912	0.8214305	4-89
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C4CN(C(=O)C=C)CCO4)c-3n2)C1	45.384676	0.66104907	4-94
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4cccc(Cl)c4C)c-3n2)C1	45.440908	0.81866324	4-69
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(CC(C)C)c-3n2)C1	48.331991	0.82077885	5-30
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(C#CC)c-3n2)C1	51.313816	0.6781073	5-55
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(-c4ccccc4)c-3n2)C1	46.158992	0.65630466	6-9
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(CC)c-3n2)C1	48.350559	0.66551566	6-16
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(CC(C)C)c-3n2)C1	49.454194	0.79607856	6-30
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(-c4cccc(NC)c4)c-3n2)C1	51.059812	0.80776554	6-28
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(-c4ccccc4C)c-3n2)C1	55.043945	0.8091375	6-33
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(C#CC)c-3n2)C1	53.152640	0.6603191	6-55
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(C(C)(C)C#N)c-3n2)C1	51.500856	0.8047497	6-58
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(-c4ccc(F)cc4OC)c-3n2)C1	58.047642	0.8098907	6-73
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(-c4ccc(Cl)c(Cl)c4)c-3n2)C1	44.467994	0.8046839	4-26
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(Cc4ccccc4)c-3n2)C1	43.812542	0.8026393	4-61
C=CC(=O)N1CCCC(Cc2nc3cnc(N)n(C#CCc4ccccc4)c-3n2)C1	46.279788	0.93800104	4-96
C=CC(=O)N1CCCC(Oc2nc3cnc(N)n(C#CCOc4cccc(Cl)c4)c-3n2)C1	47.003778	0.9520432	5-20
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(-c4ccccc4SC)c-3n2)C1	54.365494	0.8096359	6-46
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(COC(C)(C)Cc4ccccc4)c-3n2)C1	53.122656	0.64836216	6-56
C=CC(=O)N1CCCC(COc2nc3cnc(N)n(C#CCc4ccccc4)c-3n2)C1	54.107237	0.9425173	6-96
