smiles	loglikelihood	phscore	position
C=CC(=O)N1CCCC(c2nnc(C#CCOc3ccccc3)c3c(N)ncnc23)C1	26.866747	0.94221497	0-12
C=CC(=O)N1CCCC(c2nnc(CCc3ccccc3)c3c(N)ncnc23)C1	33.574806	0.6584786	0-17
C=CC(=O)N1CCCC(c2nnc(Cc3ccccc3)c3c(N)ncnc23)C1	32.161336	0.8163567	0-22
C=CC(=O)N1CCCC(c2nnc(CSc3ccccc3)c3c(N)ncnc23)C1	32.525123	0.6591073	0-18
C=CC(=O)N1CCCC(c2nnc(CNc3ccccc3)c3c(N)ncnc23)C1	34.101340	0.64907074	0-20
C=CC(=O)N1CCCC(c2nnc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	33.711487	0.8127197	0-40
C=CC(=O)N1CCCC(c2nnc(C=CCOc3ccccc3)c3c(N)ncnc23)C1	27.121594	0.8056639	0-16
C=CC(=O)N1CCCC(c2nnc(-c3cccc(C(C)C)c3)c3c(N)ncnc23)C1	35.550850	0.80772597	0-55
C=CC(=O)N1CCCC(c2nnc(C)c3c(N)ncnc23)C1	33.545204	0.7933712	0-43
C=CC(=O)N1CCCC(c2nnc(C=CCNOC)c3c(N)ncnc23)C1	34.706916	0.80904555	0-70
C=CC(=O)N1CCCC(c2nnc(-c3ccc(O)c(OC)c3)c3c(N)ncnc23)C1	35.512918	0.80867416	0-79
C=CC(=O)N1CCCC(c2nnc(CSCc3ccccc3)c3c(N)ncnc23)C1	32.589405	0.80900234	0-33
C=CC(=O)N1CCCC(c2nnc(C#Cc3ccccc3)c3c(N)ncnc23)C1	33.255901	0.7993375	0-46
C=CC(=O)N1CCCC(c2nnc(COc3ccc(C)cc3)c3c(N)ncnc23)C1	36.395844	0.8056564	0-72
C=CC(=O)N1CCCC(c2nnc(-c3ccccc3)c3c(N)ncnc23)C1	36.696259	0.81302905	0-67
C=CC(=O)N1CCCC(Nc2nnc(-c3ccccc3)c3c(N)ncnc23)C1	35.553707	0.82160777	1-67
C=CC(=O)N1CCCC(Nc2nnc(-c3cccc(N)c3)c3c(N)ncnc23)C1	35.380450	0.8095343	1-66
C=CC(=O)N1CCCC(c2nnc(COc3cccc(Cl)c3)c3c(N)ncnc23)C1	37.900048	0.65587765	0-24
C=CC(=O)N1CCC(c2nnc(C#CCOc3cccc(Cl)c3)c3c(N)ncnc23)CC1	28.247025	0.9429644	2-6
C=CC(=O)N1CCCC(c2nnc(C#COc3ccccc3)c3c(N)ncnc23)C1	33.927054	0.80055016	0-60
C=CC(=O)N1CCC(c2nnc(COc3cccc(C(C)C)c3)c3c(N)ncnc23)CC1	35.648952	0.8045132	2-25
C=CC(=O)N1CCC(c2nnc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)CC1	32.029431	0.9447953	2-30
C=CC(=O)N1CCC(c2nnc(C#Cc3ccccc3)c3c(N)ncnc23)CC1	34.247461	0.8084456	2-46
C=CC(=O)N1CCC(c2nnc(-c3ccccc3)c3c(N)ncnc23)CC1	37.801345	0.80459964	2-67
C=CC(=O)N1CCC(c2nnc(-c3cccc(C(C)C)c3)c3c(N)ncnc23)CC1	36.724470	0.8077275	2-55
C=CC(=O)N1CCC(c2nnc(-c3ccc(O)c(OC)c3)c3c(N)ncnc23)CC1	36.619546	0.8098227	2-79
C=CC(=O)N1CCCC(Nc2nnc(-c3ccc(N)cc3)c3c(N)ncnc23)C1	35.831584	0.81026244	1-81
C=CC(=O)N1CCC(c2nnc(COc3ccc(OC)cc3)c3c(N)ncnc23)CC1	34.906112	0.64904785	2-29
C=CC(=O)N1CCC(c2nnc(-c3cccc(Cl)c3)c3c(N)ncnc23)CC1	35.120312	0.80813026	2-40
C=CC(=O)N1CCC(c2nnc(-c3cccc(N)c3)c3c(N)ncnc23)CC1	35.037984	0.80812335	2-66
C=CC(=O)N1CCC(c2nnc(-c3cccc(N(C)C)c3)c3c(N)ncnc23)CC1	35.572098	0.8099038	2-75
C=CC(=O)N1CCC(c2nnc(-c3ccc(N)cc3)c3c(N)ncnc23)CC1	35.573834	0.8077542	2-81
C=CC(=O)N1CCC(c2nnc(COc3ccc(COC)cc3)c3c(N)ncnc23)CC1	38.286359	0.6521461	2-85
C=CC(=O)N1CCCC(Nc2nnc(C)c3c(N)ncnc23)C1	33.869233	0.8094946	1-43
C=CC(=O)N1CCCC(Cc2nnc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	36.710885	0.6501243	4-40
C=CC(=O)N1CCCC(Nc2nnc(-c3cc(Cl)ccc3OC)c3c(N)ncnc23)C1	35.253395	0.82678413	1-94
C=CC(=O)N1CCC(c2nnc(C#CCOc3cccc(OC)c3)c3c(N)ncnc23)CC1	27.541602	0.94798887	2-2
C=CC(=O)N1CCC(c2nnc(Cc3ccccc3)c3c(N)ncnc23)CC1	33.159347	0.79972106	2-22
C=CC(=O)N1CCC(c2nnc(-c3ccc(OC)cc3)c3c(N)ncnc23)CC1	34.858904	0.8015464	2-34
C=CC(=O)N1CCC(c2nnc(CCCc3ccccc3)c3c(N)ncnc23)CC1	34.877457	0.6584053	2-26
C=CC(=O)N1CCC(c2nnc(-c3cc(Cl)ccc3OC)c3c(N)ncnc23)CC1	37.143420	0.80459565	2-94
C=CC(=O)N1CCC(c2nnc(-c3ccc(OCCCO)cc3)c3c(N)ncnc23)CC1	36.018219	0.807524	2-96
C=CC(=O)N1CCCC(COc2nnc(COc3ccc(C)cc3)c3c(N)ncnc23)C1	44.069473	0.78951156	6-72
C=CC(=O)N1CCCC(COc2nnc(-c3cc(Cl)ccc3OC)c3c(N)ncnc23)C1	43.857936	0.6480653	6-94
C=CC(=O)N1CCCC(Cc2nnc(-c3ccccc3)c3c(N)ncnc23)C1	38.147304	0.8236563	4-67
C=CC(=O)N1CCCC(Cc2nnc(-c3cccc(N(C)C)c3)c3c(N)ncnc23)C1	36.629622	0.6569927	4-75
C=CC(=O)N1CCCC(COc2nnc(C=CCOc3ccccc3)c3c(N)ncnc23)C1	37.782059	0.9486824	6-16
C=CC(=O)N1CCCC(Cc2nnc(OC)c3c(N)ncnc23)C1	34.744516	0.66793156	4-28
C=CC(=O)N1CCCC(COc2nnc(COc3ccccc3)c3c(N)ncnc23)C1	43.210808	0.79337615	6-21
C=CC(=O)N1CCCC(Cc2nnc(C)c3c(N)ncnc23)C1	35.110627	0.8003019	4-43
C=CC(=O)N1CCCC(Oc2nnc(-c3ccc(N)cc3)c3c(N)ncnc23)C1	41.529111	0.8125802	5-81
C=CC(=O)N1CCCC(COc2nnc(-c3ccccc3)c3c(N)ncnc23)C1	42.678297	0.8042857	6-67
C=CC(=O)N1CCCC(Oc2nnc(C)c3c(N)ncnc23)C1	40.296816	0.8077177	5-43
C=CC(=O)N1CCCC(COc2nnc(-c3cccc(N)c3)c3c(N)ncnc23)C1	44.111657	0.65235144	6-66
C=CC(=O)N1CCCC(COc2nnc(COc3ccc(COC)cc3)c3c(N)ncnc23)C1	43.346817	0.64571404	6-85
