smiles	loglikelihood	phscore	position
C=CC(=O)N1CCCC(n2nc(-c3ccccc3)c3c(N)ncnc32)C1	19.020658	0.8087819	0-3
C=CC(=O)N1CCCC(n2nc(Oc3ccccc3)c3c(N)ncnc32)C1	19.135235	0.7992973	0-2
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	13.056911	0.95129806	0-0
C=CC(=O)N1CCCC(n2nc(C#CCNc3ccccc3)c3c(N)ncnc32)C1	9.025115	0.8001025	0-8
C=CC(=O)N1CCCC(n2nc(C#CCSc3ccccc3)c3c(N)ncnc32)C1	9.029423	0.8168687	0-9
C=CC(=O)N1CCCC(n2nc(C#CCOc3cccc(Cl)c3)c3c(N)ncnc32)C1	9.367625	0.94312	0-15
C=CC(=O)N1CCCC(n2nc(C=CCOc3ccccc3)c3c(N)ncnc32)C1	9.346729	0.9344031	0-17
C=CC(=O)N1CCCC(n2nc(CCOc3ccccc3)c3c(N)ncnc32)C1	15.498624	0.81416154	0-20
C=CC(=O)N1CCCC(n2nc(CCc3ccccc3)c3c(N)ncnc32)C1	15.765943	0.7943256	0-21
C=CC(=O)N1CCCC(n2nc(Cn3cccc3)c3c(N)ncnc32)C1	22.902867	0.8091282	0-32
C=CC(=O)N1CCCC(n2nc(Cc3ccccn3)c3c(N)ncnc32)C1	18.695974	0.813169	0-27
C=CC(=O)N1CCCC(n2nc(COc3ccccc3)c3c(N)ncnc32)C1	16.745376	0.6517785	0-23
C=CC(=O)N1CCCC(n2nc(CSc3ccccc3)c3c(N)ncnc32)C1	14.799749	0.8012015	0-36
C=CC(=O)N1CCCC(n2nc(OCCc3ccccc3)c3c(N)ncnc32)C1	19.537415	0.6596388	0-31
C=CC(=O)N1CCCC(n2nc(Oc3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1	24.081593	0.9429012	0-28
C=CC(=O)N1CCCC(n2nc(-c3cccc(Cl)c3)c3c(N)ncnc32)C1	15.520127	0.8087926	0-37
C=CC(=O)N1CCCC(n2nc(COc3cccc(Cl)c3)c3c(N)ncnc32)C1	19.992512	0.80897295	0-44
C=CC(=O)N1CCCC(n2nc(OCc3ccccc3)c3c(N)ncnc32)C1	21.281587	0.79479456	0-49
C=CC(=O)N1CCCC(n2nc(C)c3c(N)ncnc32)C1	15.958698	0.8205748	0-46
C=CC(=O)N1CCCC(n2nc(-c3cccc(C)c3)c3c(N)ncnc32)C1	19.524548	0.8086624	0-62
C=CC(=O)N1CCCC(n2nc(COc3ccc(OC)cc3)c3c(N)ncnc32)C1	16.241712	0.6550032	0-51
C=CC(=O)N1CCCC(n2nc(OCCn3cccc3)c3c(N)ncnc32)C1	21.569467	0.6691415	0-68
C=CC(=O)N1CCCC(n2nc(CCc3ccccn3)c3c(N)ncnc32)C1	25.004466	0.8024941	0-67
C=CC(=O)N1CCCC(n2nc(-c3ccncc3)c3c(N)ncnc32)C1	25.905359	0.80181736	0-76
C=CC(=O)N1CCCC(n2nc(-c3ccccn3)c3c(N)ncnc32)C1	28.586047	0.8233495	0-22
C=CC(=O)N1CCCC(n2nc(OCc3ccccn3)c3c(N)ncnc32)C1	26.406181	0.8093872	0-25
C=CC(=O)N1CCCC(n2nc(COc3cccc(C(C)C)c3)c3c(N)ncnc32)C1	17.728475	0.81348646	0-95
C=CC(=O)N1CCCC(n2nc(OCCOc3ccccc3)c3c(N)ncnc32)C1	16.445031	0.7910119	0-35
C=CC(=O)N1CCCC(n2nc(CSCCCc3ccccc3)c3c(N)ncnc32)C1	16.847482	0.8118548	0-87
C=CC(=O)N1CCCC(n2nc(CSCc3ccccc3)c3c(N)ncnc32)C1	14.904334	0.82109207	0-40
C=CC(=O)N1CCCC(n2nc(Cc3ccccc3)c3c(N)ncnc32)C1	14.449223	0.8158076	0-19
C=CC(=O)N1CCCC(n2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1	16.666555	0.81027395	0-84
C=CC(=O)N1CCCC(n2nc(OC)c3c(N)ncnc32)C1	16.764839	0.65787756	0-29
C=CC(=O)N1CCCC(n2nc(Sc3ccccc3)c3c(N)ncnc32)C1	20.138939	0.81254894	0-38
C=CC(=O)N1CCCC(Nn2nc(-c3cccc(Cl)c3)c3c(N)ncnc32)C1	17.675971	0.8095666	1-37
C=CC(=O)N1CCCC(Nn2nc(COc3cccc(Cl)c3)c3c(N)ncnc32)C1	20.033660	0.7909522	1-44
C=CC(=O)N1CCCC(n2nc(CNCCc3ccccc3)c3c(N)ncnc32)C1	15.998515	0.81911117	0-58
C=CC(=O)N1CCCC(n2nc(-c3cccc(N)c3)c3c(N)ncnc32)C1	16.206538	0.8090491	0-69
C=CC(=O)N1CCCC(n2nc(-c3ccc(OCC)cc3)c3c(N)ncnc32)C1	16.377798	0.9467638	0-73
C=CC(=O)N1CCCC(n2nc(CCNc3ccccc3)c3c(N)ncnc32)C1	17.836535	0.81719273	0-77
C=CC(=O)N1CCCC(n2nc(C#CC#Cc3ccccc3)c3c(N)ncnc32)C1	17.020959	0.9508938	0-89
C=CC(=O)N1CCCC(n2nc(C=CCc3ccccc3)c3c(N)ncnc32)C1	15.131732	0.6525578	0-48
C=CC(=O)N1CCCC(Nn2nc(OCc3ccccc3)c3c(N)ncnc32)C1	22.072853	0.8014837	1-49
C=CC(=O)N1CCCC(n2nc(C#CCCCc3ccccc3)c3c(N)ncnc32)C1	15.576467	0.80488175	0-54
C=CC(=O)N1CCCC(n2nc(-c3ccc(OC)cc3)c3c(N)ncnc32)C1	15.844956	0.8098325	0-61
C=CC(=O)N1CCCC(Nn2nc(COc3ccc(OC)cc3)c3c(N)ncnc32)C1	16.445824	0.80332154	1-51
C=CC(=O)N1CCCC(n2nc(CSCCCOc3ccccc3)c3c(N)ncnc32)C1	16.148452	0.64447474	0-64
C=CC(=O)N1CCCC(n2nc(COc3ccc(C)cc3)c3c(N)ncnc32)C1	18.392629	0.80327445	0-99
C=CC(=O)N1CCCC(n2nc(C#CC(O)c3ccccc3)c3c(N)ncnc32)C1	17.180034	0.81833756	0-96
C=CC(=O)N1CCCC(Nn2nc(COc3ccccc3)c3c(N)ncnc32)C1	17.550236	0.8004611	1-23
C=CC(=O)N1CCC(n2nc(CCc3ccccn3)c3c(N)ncnc32)CC1	25.022861	0.65406466	2-67
C=CC(=O)N1CCC(n2nc(-c3ccccc3)c3c(N)ncnc32)CC1	17.253823	0.81541073	2-3
C=CC(=O)N1CCCC(Nn2nc(COc3ccc(C)cc3)c3c(N)ncnc32)C1	18.347444	0.7881053	1-99
C=CC(=O)N1CCC(n2nc(Cc3ccccc3)c3c(N)ncnc32)CC1	22.498934	0.8009761	2-19
C=CC(=O)N1CCC(Nn2nc(-c3ccccc3)c3c(N)ncnc32)CC1	10.814427	0.8197734	3-3
C=CC(=O)N1CCCC(Nn2nc(C)c3c(N)ncnc32)C1	16.608565	0.66712457	1-46
C=CC(=O)N1CCC(n2nc(-c3cccc(Cl)c3)c3c(N)ncnc32)CC1	16.560657	0.7983151	2-37
C=CC(=O)N1CCCC(Nn2nc(C#CCCCc3ccccc3)c3c(N)ncnc32)C1	16.592248	0.9482539	1-54
C=CC(=O)N1CCC(Nn2nc(-c3cccc(Cl)c3)c3c(N)ncnc32)CC1	30.055562	0.81407416	3-37
C=CC(=O)N1CCC(n2nc(COc3ccccc3)c3c(N)ncnc32)CC1	23.506977	0.66048634	2-23
C=CC(=O)N1CCC(Nn2nc(-c3ccccn3)c3c(N)ncnc32)CC1	14.003830	0.80829746	3-22
C=CC(=O)N1CCC(n2nc(C)c3c(N)ncnc32)CC1	23.567442	0.8216579	2-46
C=CC(=O)N1CCC(Nn2nc(C)c3c(N)ncnc32)CC1	21.259979	0.7982906	3-46
C=CC(=O)N1CCC(Nn2nc(-c3cccc(C)c3)c3c(N)ncnc32)CC1	29.030512	0.7953255	3-62
C=CC(=O)N1CCCC(Cn2nc(-c3ccccn3)c3c(N)ncnc32)C1	28.909058	0.8040705	4-22
C=CC(=O)N1CCCC(Cn2nc(COc3ccccc3)c3c(N)ncnc32)C1	17.691342	0.79525137	4-23
C=CC(=O)N1CCC(Nn2nc(-c3ccc(C)cc3)c3c(N)ncnc32)CC1	29.865605	0.93421084	3-93
C=CC(=O)N1CCCC(Cn2nc(C)c3c(N)ncnc32)C1	17.452039	0.79901356	4-46
C=CC(=O)N1CCCC(Cn2nc(-c3ccccc3)c3c(N)ncnc32)C1	19.172888	0.82224184	4-3
C=CC(=O)N1CCCC(Cn2nc(-c3ccc(S(C)(=O)=O)cc3)c3c(N)ncnc32)C1	36.777287	0.8150494	4-71
C=CC(=O)N1CCCC(Cn2nc(OC)c3c(N)ncnc32)C1	15.755896	0.6845023	4-29
C=CC(=O)N1CCC(Nn2nc(C#Cc3ccccc3)c3c(N)ncnc32)CC1	17.834770	0.9435163	3-50
C=CC(=O)N1CCCC(Cn2nc(-c3cccc(Cl)c3)c3c(N)ncnc32)C1	17.005190	0.8178128	4-37
C=CC(=O)N1CCCC(Cn2nc(C#CC(O)c3ccccc3)c3c(N)ncnc32)C1	29.340683	0.65411365	4-96
C=CC(=O)N1CCC(Nn2nc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1	26.950652	0.7947775	3-78
C=CC(=O)N1CCC(Nn2nc(-c3ccc(N)cc3)c3c(N)ncnc32)CC1	30.728212	0.7958431	3-84
C=CC(=O)N1CCCC(On2nc(-c3ccccn3)c3c(N)ncnc32)C1	35.781264	0.7941389	5-22
C=CC(=O)N1CCCC(Cn2nc(C#CC#Cc3ccccc3)c3c(N)ncnc32)C1	29.801428	0.8122472	4-89
C=CC(=O)N1CCCC(On2nc(C)c3c(N)ncnc32)C1	22.954600	0.7965962	5-46
C=CC(=O)N1CCCC(On2nc(CSCc3ccccc3)c3c(N)ncnc32)C1	21.920956	0.8053386	5-40
C=CC(=O)N1CCCC(On2nc(COc3ccc(OC)cc3)c3c(N)ncnc32)C1	22.886498	0.79384923	5-51
C=CC(=O)N1CCCC(COn2nc(COc3ccccc3)c3c(N)ncnc32)C1	26.260470	0.7963241	6-23
C=CC(=O)N1CCCC(COn2nc(C)c3c(N)ncnc32)C1	25.125315	0.7973237	6-46
C=CC(=O)N1CCCC(COn2nc(-c3ccccc3)c3c(N)ncnc32)C1	28.758447	0.81747067	6-3
C=CC(=O)N1CCCC(COn2nc(-c3ccccn3)c3c(N)ncnc32)C1	38.189327	0.6433611	6-22
C=CC(=O)N1CCCC(COn2nc(Sc3ccccc3)c3c(N)ncnc32)C1	29.189256	0.6535955	6-38
C=CC(=O)N1CCCC(Cn2nc(-c3cccc(OC)c3)c3c(N)ncnc32)C1	22.073794	0.81730103	4-78
C=CC(=O)N1CCCC(On2nc(C#CC#Cc3ccccc3)c3c(N)ncnc32)C1	24.096261	0.6501494	5-89
C=CC(=O)N1CCCC(On2nc(COc3ccc(C)cc3)c3c(N)ncnc32)C1	24.898342	0.8039093	5-99
C=CC(=O)N1CCCC(COn2nc(Cc3ccccc3)c3c(N)ncnc32)C1	24.104524	0.6535556	6-19
C=CC(=O)N1CCCC(COn2nc(OC)c3c(N)ncnc32)C1	25.593229	0.6634104	6-29
C=CC(=O)N1CCCC(COn2nc(CCCOc3ccccc3)c3c(N)ncnc32)C1	19.261679	0.80810374	6-18
C=CC(=O)N1CCCC(COn2nc(COc3cccc(Cl)c3)c3c(N)ncnc32)C1	28.660317	0.79555357	6-44
C=CC(=O)N1CCCC(COn2nc(CCOc3cccc(Cl)c3)c3c(N)ncnc32)C1	30.587708	0.80389744	6-34
C=CC(=O)N1CCCC(COn2nc(CNCCc3ccccc3)c3c(N)ncnc32)C1	25.479944	0.8158526	6-58
C=CC(=O)N1CCCC(COn2nc(OCCn3cccc3)c3c(N)ncnc32)C1	30.736897	0.6561894	6-68
C=CC(=O)N1CCCC(COn2nc(CCNc3ccccc3)c3c(N)ncnc32)C1	27.505318	0.8076989	6-77
C=CC(=O)N1CCCC(COn2nc(-c3ccc(N)cc3)c3c(N)ncnc32)C1	26.458828	0.8182899	6-84
C=CC(=O)N1CCCC(COn2nc(-c3ccc(C)cc3)c3c(N)ncnc32)C1	28.041325	0.7952604	6-93
C=CC(=O)N1CCCC(COn2nc(COc3ccc(C)cc3)c3c(N)ncnc32)C1	27.103031	0.8122435	6-99
C=CC(=O)N1CCCC(Cn2nc(-c3cccc(C)c3)c3c(N)ncnc32)C1	31.633828	0.82172054	4-62
C=CC(=O)N1CCCC(Cn2nc(C=CCCc3ccccc3)c3c(N)ncnc32)C1	23.544850	0.80573595	4-91
C=CC(=O)N1CCCC(On2nc(-c3cccc(C)c3)c3c(N)ncnc32)C1	26.660676	0.80176556	5-62
