smiles	loglikelihood	phscore	position
C=CC(=O)N1CCCC(c2ncc(C)c3c(N)ncnc23)C1	27.969468	0.80206794	0-2
C=CC(=O)N1CCCC(c2ncc(C(C)C)c3c(N)ncnc23)C1	26.703551	0.81272715	0-6
C=CC(=O)N1CCCC(c2ncc(-c3ccccc3)c3c(N)ncnc23)C1	30.938484	0.8121684	0-7
C=CC(=O)N1CCCC(c2ncc(OCc3ccccn3)c3c(N)ncnc23)C1	31.660246	0.7955237	0-4
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(OC)c3F)c3c(N)ncnc23)C1	26.619380	0.80623907	0-5
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(Cl)c3)c3c(N)ncnc23)C1	29.621097	0.9457558	0-8
C=CC(=O)N1CCCC(c2ncc(OCc3ccccc3)c3c(N)ncnc23)C1	30.208153	0.78527385	0-11
C=CC(=O)N1CCCC(c2ncc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	29.918770	0.8145548	0-13
C=CC(=O)N1CCCC(c2ncc(Cc3ccccc3)c3c(N)ncnc23)C1	30.337045	0.8058381	0-12
C=CC(=O)N1CCCC(c2ncc(CCc3ccccn3)c3c(N)ncnc23)C1	32.694209	0.7923493	0-24
C=CC(=O)N1CCCC(c2ncc(CC)c3c(N)ncnc23)C1	33.398980	0.8300673	0-29
C=CC(=O)N1CCCC(c2ncc(Oc3ccc(C)cc3)c3c(N)ncnc23)C1	32.918918	0.8068099	0-32
C=CC(=O)N1CCCC(c2ncc(Oc3ccccc3OC)c3c(N)ncnc23)C1	34.723688	0.8069965	0-31
C=CC(=O)N1CCCC(c2ncc(C(C)(C)C)c3c(N)ncnc23)C1	33.615388	0.8065467	0-39
C=CC(=O)N1CCCC(c2ncc(-c3cccc(C)c3)c3c(N)ncnc23)C1	32.557709	0.79793775	0-49
C=CC(=O)N1CCCC(c2ncc(Nc3ccccc3)c3c(N)ncnc23)C1	34.162479	0.802996	0-44
C=CC(=O)N1CCCC(c2ncc(-c3ccccc3OC)c3c(N)ncnc23)C1	34.168857	0.8136959	0-51
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(Cl)c3F)c3c(N)ncnc23)C1	37.524039	0.80937463	0-50
C=CC(=O)N1CCCC(c2ncc(OCCSc3ccccc3)c3c(N)ncnc23)C1	38.095364	0.8071593	0-59
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(Cl)c3Cl)c3c(N)ncnc23)C1	35.006990	0.9415655	0-66
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(O)c3)c3c(N)ncnc23)C1	35.757639	0.8080612	0-67
C=CC(=O)N1CCCC(c2ncc(N)c3c(N)ncnc23)C1	34.056013	0.6735239	0-74
C=CC(=O)N1CCCC(c2ncc(OC(C)(C)CO)c3c(N)ncnc23)C1	38.498087	0.81354296	0-81
C=CC(=O)N1CCCC(c2ncc(Sc3ccccc3)c3c(N)ncnc23)C1	36.095379	0.80174786	0-85
C=CC(=O)N1CCCC(c2ncc(-c3cccc(CC)c3)c3c(N)ncnc23)C1	36.101086	0.81395674	0-83
C=CC(=O)N1CCCC(c2ncc(-c3ccc(C)cc3)c3c(N)ncnc23)C1	34.915840	0.9329326	0-90
C=CC(=O)N1CCCC(c2ncc(-c3ccc(C(C)C)cc3)c3c(N)ncnc23)C1	33.613327	0.94174224	0-88
C=CC(=O)N1CCCC(c2ncc(CCC)c3c(N)ncnc23)C1	37.852585	0.81269103	0-98
C=CC(=O)N1CCCC(c2ncc(OCCNc3ccccc3)c3c(N)ncnc23)C1	38.321047	0.79193324	0-97
C=CC(=O)N1CCCC(c2ncc(COc3ccc(O)cc3)c3c(N)ncnc23)C1	37.969703	0.65871346	0-89
C=CC(=O)N1CCCC(Nc2ncc(-c3ccccc3)c3c(N)ncnc23)C1	35.478089	0.8143098	1-7
C=CC(=O)N1CCCC(c2ncc(CNc3ccccc3)c3c(N)ncnc23)C1	33.468684	0.6624709	0-26
C=CC(=O)N1CCCC(c2ncc(Oc3cccc(C)c3)c3c(N)ncnc23)C1	31.577952	0.9400044	0-20
C=CC(=O)N1CCCC(c2ncc(CCc3ccccc3)c3c(N)ncnc23)C1	34.100289	0.7869701	0-35
C=CC(=O)N1CCCC(c2ncc(CC(C)C)c3c(N)ncnc23)C1	35.394961	0.81706256	0-41
C=CC(=O)N1CCCC(c2ncc(Oc3ccc(C(C)C)cc3)c3c(N)ncnc23)C1	32.320214	0.9487965	0-42
C=CC(=O)N1CCCC(c2ncc(Cc3ccccn3)c3c(N)ncnc23)C1	33.927359	0.8003635	0-25
C=CC(=O)N1CCCC(Nc2ncc(C(C)(C)C)c3c(N)ncnc23)C1	34.358707	0.81627506	1-39
C=CC(=O)N1CCCC(c2ncc(Oc3ccccn3)c3c(N)ncnc23)C1	32.162338	0.800447	0-40
C=CC(=O)N1CCCC(c2ncc(CO)c3c(N)ncnc23)C1	32.963795	0.67357796	0-52
C=CC(=O)N1CCCC(c2ncc(Oc3ccc(CC)cc3)c3c(N)ncnc23)C1	35.133738	0.81029433	0-65
C=CC(=O)N1CCCC(c2ncc(C(C)OCC)c3c(N)ncnc23)C1	37.243989	0.6520535	0-70
C=CC(=O)N1CCCC(Nc2ncc(C)c3c(N)ncnc23)C1	27.092971	0.8100688	1-2
C=CC(=O)N1CCCC(Nc2ncc(C(C)C)c3c(N)ncnc23)C1	27.997461	0.8235946	1-6
C=CC(=O)N1CCCC(Nc2ncc(CC)c3c(N)ncnc23)C1	33.336920	0.80652523	1-29
C=CC(=O)N1CCC(c2ncc(C(C)(C)C)c3c(N)ncnc23)CC1	39.146527	0.8004311	2-39
C=CC(=O)N1CCCC(Nc2ncc(CC(C)C)c3c(N)ncnc23)C1	35.437422	0.8040651	1-41
C=CC(=O)N1CCC(c2ncc(C(=O)OC)c3c(N)ncnc23)CC1	37.516700	0.672782	2-80
C=CC(=O)N1CCCC(c2ncc(Oc3ccc(Cl)c(Cl)c3)c3c(N)ncnc23)C1	36.948273	0.94626707	0-68
C=CC(=O)N1CCC(c2ncc(-c3ccccc3)c3c(N)ncnc23)CC1	28.308149	0.80387104	2-7
C=CC(=O)N1CCCC(c2ncc(-c3cccc(O)c3)c3c(N)ncnc23)C1	36.814449	0.81241727	0-86
C=CC(=O)N1CCCC(c2ncc(OCCCCc3ccccc3)c3c(N)ncnc23)C1	40.501180	0.8031939	0-99
C=CC(=O)N1CCC(c2ncc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)CC1	32.609213	0.9445671	2-30
C=CC(=O)N1CCC(c2ncc(Oc3cccc(Cl)c3Cl)c3c(N)ncnc23)CC1	35.653917	0.9438408	2-66
C=CC(=O)N1CCCC(Nc2ncc(-c3cccc(OC)c3F)c3c(N)ncnc23)C1	41.500475	0.81047577	1-77
C=CC(=O)N1CCCC(Nc2ncc(-c3cccc(C)c3)c3c(N)ncnc23)C1	37.297928	0.82598877	1-49
C=CC(=O)N1CCCC(Nc2ncc(-c3ccc(O)cc3)c3c(N)ncnc23)C1	40.342008	0.8252776	1-60
C=CC(=O)N1CCCC(Nc2ncc(-c3ccc(N)cc3)c3c(N)ncnc23)C1	45.076790	0.8252261	1-96
C=CC(=O)N1CCCC(Nc2ncc(-c3ccc(C)cc3)c3c(N)ncnc23)C1	35.267605	0.9484194	1-90
C=CC(=O)N1CCCC(Nc2ncc(-c3ccccc3Cl)c3c(N)ncnc23)C1	39.996593	0.8135208	1-93
C=CC(=O)N1CCC(c2ncc(C)c3c(N)ncnc23)CC1	31.168975	0.800512	2-2
C=CC(=O)N1CCC(c2ncc(CCc3ccccc3)c3c(N)ncnc23)CC1	33.775322	0.6566038	2-35
C=CC(=O)N1CCCC(Cc2ncc(OCC)c3c(N)ncnc23)C1	33.633847	0.8059944	4-3
C=CC(=O)N1CCC(c2ncc(-c3cccc(C)c3)c3c(N)ncnc23)CC1	34.793592	0.8049892	2-49
C=CC(=O)N1CCC(c2ncc(-c3ccc(O)cc3)c3c(N)ncnc23)CC1	33.686890	0.79852146	2-60
C=CC(=O)N1CCCC(Cc2ncc(Oc3cccc(Cl)c3)c3c(N)ncnc23)C1	45.279248	0.8008391	4-8
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(OC)cc3)c3c(N)ncnc23)C1	39.370004	0.7949059	4-28
C=CC(=O)N1CCC(c2ncc(-c3ccc(OC)cc3)c3c(N)ncnc23)CC1	34.396678	0.8071823	2-61
C=CC(=O)N1CCC(c2ncc(-c3ccc(N)cc3)c3c(N)ncnc23)CC1	35.836229	0.79856044	2-96
C=CC(=O)N1CCCC(Cc2ncc(-c3ccccc3)c3c(N)ncnc23)C1	36.392105	0.81513345	4-7
C=CC(=O)N1CCCC(Cc2ncc(Oc3cccc(C)c3)c3c(N)ncnc23)C1	38.918346	0.8150074	4-20
C=CC(=O)N1CCCC(Cc2ncc(C(C)(C)C)c3c(N)ncnc23)C1	37.659148	0.8100719	4-39
C=CC(=O)N1CCCC(Cc2ncc(Nc3ccccc3)c3c(N)ncnc23)C1	39.089678	0.6608277	4-44
C=CC(=O)N1CCC(Nc2ncc(CC(C)C)c3c(N)ncnc23)CC1	39.218068	0.81270796	3-41
C=CC(=O)N1CCCC(Cc2ncc(-c3ccc(O)cc3)c3c(N)ncnc23)C1	43.443682	0.8110168	4-60
C=CC(=O)N1CCCC(Cc2ncc(Oc3cccc(Cl)c3F)c3c(N)ncnc23)C1	54.544983	0.8090408	4-50
C=CC(=O)N1CCCC(Cc2ncc(Oc3cccc(O)c3)c3c(N)ncnc23)C1	46.204171	0.8097597	4-67
C=CC(=O)N1CCCC(Cc2ncc(-c3ccccc3Cl)c3c(N)ncnc23)C1	43.401353	0.64536095	4-93
C=CC(=O)N1CCCC(Oc2ncc(OCC)c3c(N)ncnc23)C1	32.507059	0.80451256	5-3
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccccc3)c3c(N)ncnc23)C1	27.946367	0.8090844	4-0
C=CC(=O)N1CCCC(Oc2ncc(Oc3cccc(Cl)c3)c3c(N)ncnc23)C1	38.597819	0.80753154	5-8
C=CC(=O)N1CCCC(Cc2ncc(C(C)C)c3c(N)ncnc23)C1	29.802432	0.8203045	4-6
C=CC(=O)N1CCCC(Cc2ncc(C#N)c3c(N)ncnc23)C1	39.620064	0.6550185	4-72
C=CC(=O)N1CCCC(Oc2ncc(Oc3ccc(OCC)cc3)c3c(N)ncnc23)C1	40.227926	0.8090867	5-33
C=CC(=O)N1CCCC(Cc2ncc(CC(C)C)c3c(N)ncnc23)C1	38.199234	0.81987303	4-41
C=CC(=O)N1CCCC(Oc2ncc(C(C)(C)C)c3c(N)ncnc23)C1	38.937478	0.816496	5-39
C=CC(=O)N1CCCC(Oc2ncc(Nc3ccccc3)c3c(N)ncnc23)C1	39.148655	0.8012627	5-44
C=CC(=O)N1CCCC(Cc2ncc(C#CCc3ccccn3)c3c(N)ncnc23)C1	47.618034	0.9412734	4-53
C=CC(=O)N1CCCC(Cc2ncc(C)c3c(N)ncnc23)C1	26.916313	0.8139694	4-2
C=CC(=O)N1CCCC(Cc2ncc(Oc3cccc(Cl)c3Cl)c3c(N)ncnc23)C1	49.854103	0.80867124	4-66
C=CC(=O)N1CCCC(Cc2ncc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	39.286766	0.92900336	4-13
C=CC(=O)N1CCCC(Cc2ncc(CCC)c3c(N)ncnc23)C1	37.241185	0.6463577	4-98
C=CC(=O)N1CCCC(Oc2ncc(-c3ccccc3)c3c(N)ncnc23)C1	36.340274	0.8068891	5-7
C=CC(=O)N1CCCC(Cc2ncc(CC)c3c(N)ncnc23)C1	33.228684	0.8135985	4-29
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(C)cc3)c3c(N)ncnc23)C1	40.855260	0.93505305	4-32
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(C(C)C)cc3)c3c(N)ncnc23)C1	45.167642	0.9389158	4-42
C=CC(=O)N1CCCC(Oc2ncc(Oc3cccc(C)c3)c3c(N)ncnc23)C1	37.533297	0.66599876	5-20
C=CC(=O)N1CCCC(Cc2ncc(OC(C)C)c3c(N)ncnc23)C1	38.604314	0.8131723	4-69
C=CC(=O)N1CCCC(Cc2ncc(OC)c3c(N)ncnc23)C1	26.423278	0.6805304	4-1
C=CC(=O)N1CCCC(Oc2ncc(Oc3cccc(OC)c3)c3c(N)ncnc23)C1	40.829251	0.8006866	5-55
C=CC(=O)N1CCCC(Cc2ncc(-c3cccc(CC)c3)c3c(N)ncnc23)C1	40.003545	0.9429053	4-83
C=CC(=O)N1CCCC(Cc2ncc(COc3ccc(O)cc3)c3c(N)ncnc23)C1	48.465963	0.6813633	4-89
C=CC(=O)N1CCCC(Oc2ncc(C)c3c(N)ncnc23)C1	35.832348	0.80768204	5-2
C=CC(=O)N1CCCC(Oc2ncc(C(C)CC)c3c(N)ncnc23)C1	41.815056	0.8171134	5-91
C=CC(=O)N1CCCC(Oc2ncc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	37.629685	0.8077525	5-13
C=CC(=O)N1CCCC(COc2ncc(C)c3c(N)ncnc23)C1	33.392676	0.80580777	6-2
C=CC(=O)N1CCCC(Oc2ncc(CC)c3c(N)ncnc23)C1	38.325031	0.817839	5-29
C=CC(=O)N1CCCC(COc2ncc(-c3ccccc3)c3c(N)ncnc23)C1	44.001725	0.78954893	6-7
C=CC(=O)N1CCCC(Oc2ncc(Oc3ccc(C)cc3)c3c(N)ncnc23)C1	38.461847	0.8167675	5-32
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(CC)cc3)c3c(N)ncnc23)C1	41.216981	0.80024856	4-65
C=CC(=O)N1CCCC(Cc2ncc(C(C)OCC)c3c(N)ncnc23)C1	41.250443	0.8012236	4-70
C=CC(=O)N1CCCC(COc2ncc(C(=O)OCC)c3c(N)ncnc23)C1	47.391094	0.65561455	6-23
C=CC(=O)N1CCCC(COc2ncc(Oc3cccc(C(C)C)c3)c3c(N)ncnc23)C1	45.509369	0.95035946	6-15
C=CC(=O)N1CCCC(COc2ncc(CCc3ccccn3)c3c(N)ncnc23)C1	49.499226	0.7906643	6-24
C=CC(=O)N1CCCC(COc2ncc(Oc3ccc(C)cc3)c3c(N)ncnc23)C1	47.901158	0.8050656	6-32
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(Cl)c(Cl)c3)c3c(N)ncnc23)C1	54.398058	0.94276536	4-68
C=CC(=O)N1CCCC(Oc2ncc(OC(C)C)c3c(N)ncnc23)C1	40.484834	0.80916923	5-69
C=CC(=O)N1CCCC(Cc2ncc(-c3cccc(O)c3)c3c(N)ncnc23)C1	43.256580	0.80967855	4-86
C=CC(=O)N1CCCC(Cc2ncc(C(C)CC)c3c(N)ncnc23)C1	40.375586	0.80472064	4-91
C=CC(=O)N1CCCC(Cc2ncc(-c3ccc(N)cc3)c3c(N)ncnc23)C1	49.743690	0.81366724	4-96
C=CC(=O)N1CCCC(Cc2ncc(Oc3ccc(N)cc3)c3c(N)ncnc23)C1	56.665293	0.81105345	4-84
C=CC(=O)N1CCCC(Cc2ncc(-c3ccc(C)cc3)c3c(N)ncnc23)C1	38.543115	0.93562555	4-90
C=CC(=O)N1CCCC(Oc2ncc(-c3cccc(O)c3)c3c(N)ncnc23)C1	44.267497	0.80741996	5-86
C=CC(=O)N1CCCC(Oc2ncc(Oc3ccccc3)c3c(N)ncnc23)C1	31.146432	0.8059438	5-0
C=CC(=O)N1CCCC(Oc2ncc(Oc3cccc(OC)c3F)c3c(N)ncnc23)C1	33.581007	0.80476236	5-5
C=CC(=O)N1CCCC(COc2ncc(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	46.261153	0.66017133	6-13
C=CC(=O)N1CCCC(Oc2ncc(CCc3ccccn3)c3c(N)ncnc23)C1	37.791335	0.8043399	5-24
C=CC(=O)N1CCCC(Oc2ncc(CC(C)C)c3c(N)ncnc23)C1	39.058634	0.813019	5-41
C=CC(=O)N1CCCC(COc2ncc(CC)c3c(N)ncnc23)C1	40.909337	0.8140481	6-29
C=CC(=O)N1CCCC(COc2ncc(COc3ccccc3)c3c(N)ncnc23)C1	42.219093	0.7959291	6-21
C=CC(=O)N1CCCC(COc2ncc(C(C)(C)C)c3c(N)ncnc23)C1	44.300881	0.81824034	6-39
C=CC(=O)N1CCCC(Oc2ncc(-c3ccc(O)cc3)c3c(N)ncnc23)C1	44.531614	0.81418437	5-60
C=CC(=O)N1CCCC(Oc2ncc(Oc3ccc(CC)cc3)c3c(N)ncnc23)C1	40.238400	0.9621607	5-65
C=CC(=O)N1CCCC(Oc2ncc(OC(C)(C)CO)c3c(N)ncnc23)C1	48.007461	0.8210603	5-81
C=CC(=O)N1CCCC(COc2ncc(OC(C)C)c3c(N)ncnc23)C1	44.997671	0.6499429	6-69
C=CC(=O)N1CCCC(Oc2ncc(Oc3ccc(N)cc3)c3c(N)ncnc23)C1	50.844782	0.8054965	5-84
C=CC(=O)N1CCCC(Oc2ncc(-c3ccc(N)cc3)c3c(N)ncnc23)C1	45.554715	0.82367903	5-96
C=CC(=O)N1CCCC(COc2ncc(CC(C)C)c3c(N)ncnc23)C1	44.583033	0.8180539	6-41
C=CC(=O)N1CCCC(COc2ncc(C(C)C)c3c(N)ncnc23)C1	36.610510	0.8193848	6-6
C=CC(=O)N1CCCC(COc2ncc(OC)c3c(N)ncnc23)C1	32.858063	0.6829125	6-1
C=CC(=O)N1CCCC(COc2ncc(Oc3cccc(C)c3)c3c(N)ncnc23)C1	45.413064	0.94667774	6-20
C=CC(=O)N1CCCC(COc2ncc(-c3cccc(OC)c3F)c3c(N)ncnc23)C1	49.405717	0.7928018	6-77
C=CC(=O)N1CCCC(COc2ncc(-c3ccccc3OC)c3c(N)ncnc23)C1	47.248672	0.6470155	6-51
C=CC(=O)N1CCCC(COc2ncc(CCc3ccccc3)c3c(N)ncnc23)C1	43.782479	0.7873883	6-35
C=CC(=O)N1CCCC(COc2ncc(OC(C)(C)CO)c3c(N)ncnc23)C1	45.988330	0.6489943	6-81
C=CC(=O)N1CCCC(COc2ncc(-c3ccc(OCC)cc3)c3c(N)ncnc23)C1	52.185645	0.9356517	6-56
C=CC(=O)N1CCCC(COc2ncc(-c3cccc(O)c3)c3c(N)ncnc23)C1	49.903624	0.78673154	6-86
C=CC(=O)N1CCCC(COc2ncc(C(N)CO)c3c(N)ncnc23)C1	50.406463	0.65260094	6-92
C=CC(=O)N1CCCC(COc2ncc(-c3cccc(C)c3)c3c(N)ncnc23)C1	48.978299	0.6515726	6-49
C=CC(=O)N1CCCC(COc2ncc(Oc3ccc(CC)cc3)c3c(N)ncnc23)C1	48.384164	0.6634066	6-65
C=CC(=O)N1CCCC(COc2ncc(-c3ccc(O)cc3)c3c(N)ncnc23)C1	50.098351	0.6513375	6-60
C=CC(=O)N1CCCC(COc2ncc(C(C)CC)c3c(N)ncnc23)C1	47.890104	0.7836317	6-91
C=CC(=O)N1CCCC(COc2ncc(C(=O)OC)c3c(N)ncnc23)C1	41.581504	0.66742545	6-80
C=CC(=O)N1CCCC(COc2ncc(-c3ccc(C)cc3)c3c(N)ncnc23)C1	45.328619	0.8020568	6-90
C=CC(=O)N1CCCC(COc2ncc(-c3ccccc3Cl)c3c(N)ncnc23)C1	50.233679	0.7950233	6-93
C=CC(=O)N1CCCC(COc2ncc(Oc3cccc(Cl)c3F)c3c(N)ncnc23)C1	60.654258	0.93867654	6-50
C=CC(=O)N1CCCC(COc2ncc(OCCCC)c3c(N)ncnc23)C1	44.595733	0.7896018	6-94
