smiles	loglikelihood	phscore	position
C=CC(=O)N1CCCC(c2nn(-c3ccccc3)c3c(N)ncnc23)C1	25.624938	0.8182652	0-0
C=CC(=O)N1CCCC(c2nn(C#CCc3ccccc3)c3c(N)ncnc23)C1	26.706449	0.6530245	0-3
C=CC(=O)N1CCCC(c2nn(C#CCOc3ccccc3)c3c(N)ncnc23)C1	27.229139	0.9559712	0-5
C=CC(=O)N1CCCC(c2nn(C#CCSc3ccccc3)c3c(N)ncnc23)C1	27.217873	0.8071205	0-4
C=CC(=O)N1CCCC(c2nn(C#CCCc3ccccc3)c3c(N)ncnc23)C1	26.877177	0.81386095	0-9
C=CC(=O)N1CCCC(c2nn(CCCc3ccccc3)c3c(N)ncnc23)C1	31.055357	0.8016143	0-17
C=CC(=O)N1CCCC(c2nn(CSc3ccccc3)c3c(N)ncnc23)C1	35.260486	0.7974184	0-24
C=CC(=O)N1CCCC(c2nn(CCc3ccccc3)c3c(N)ncnc23)C1	30.227527	0.8027125	0-23
C=CC(=O)N1CCCC(c2nn(-c3ccc(CC)cc3)c3c(N)ncnc23)C1	34.238373	0.8134958	0-30
C=CC(=O)N1CCCC(c2nn(Cc3ccccc3)c3c(N)ncnc23)C1	30.521006	0.80599433	0-28
C=CC(=O)N1CCCC(c2nn(CCCCc3ccccc3)c3c(N)ncnc23)C1	31.814877	0.68069935	0-25
C=CC(=O)N1CCCC(c2nn(COc3ccccc3)c3c(N)ncnc23)C1	34.288627	0.67175543	0-36
C=CC(=O)N1CCCC(c2nn(CNc3ccccc3)c3c(N)ncnc23)C1	34.573839	0.7933791	0-31
C=CC(=O)N1CCCC(c2nn(C3CCCN(C(=O)C=CC)C3)c3c(N)ncnc23)C1	34.124520	0.81053585	0-38
C=CC(=O)N1CCCC(c2nn(-c3ccc(OCCC)cc3)c3c(N)ncnc23)C1	34.525049	0.9509923	0-43
C=CC(=O)N1CCCC(c2nn(-c3ccc(CCCC)cc3)c3c(N)ncnc23)C1	35.724725	0.82005554	0-49
C=CC(=O)N1CCCC(c2nn(CCCC)c3c(N)ncnc23)C1	38.106239	0.8132811	0-48
C=CC(=O)N1CCCC(c2nn(CCCCC)c3c(N)ncnc23)C1	38.036248	0.8040139	0-53
C=CC(=O)N1CCCC(c2nn(CCOc3ccccc3)c3c(N)ncnc23)C1	30.813294	0.80147934	0-21
C=CC(=O)N1CCCC(c2nn(CSCc3ccccc3)c3c(N)ncnc23)C1	39.627328	0.80547583	0-58
C=CC(=O)N1CCCC(c2nn(-c3ccc(OCC)cc3)c3c(N)ncnc23)C1	30.873571	0.8044553	0-27
C=CC(=O)N1CCCC(c2nn(CCC)c3c(N)ncnc23)C1	36.041455	0.81570256	0-32
C=CC(=O)N1CCCC(c2nn(Oc3ccccc3)c3c(N)ncnc23)C1	33.879761	0.81715316	0-73
C=CC(=O)N1CCCC(c2nn(Cc3ccccn3)c3c(N)ncnc23)C1	35.868536	0.80685556	0-74
C=CC(=O)N1CCCC(c2nn(C#Cc3ccccc3)c3c(N)ncnc23)C1	30.847401	0.8092857	0-41
C=CC(=O)N1CCCC(c2nn(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	31.775280	0.8185362	0-22
C=CC(=O)N1CCCC(c2nn(-c3ccc(Cc4ccccc4)cc3)c3c(N)ncnc23)C1	33.008913	0.7980651	0-83
C=CC(=O)N1CCCC(c2nn(-c3ccc(C(C)C)cc3)c3c(N)ncnc23)C1	35.537567	0.94171745	0-26
C=CC(=O)N1CCCC(c2nn(-c3ccc(CCC)cc3)c3c(N)ncnc23)C1	33.066755	0.94783753	0-29
C=CC(=O)N1CCCC(c2nn(C3CCCN(C(=O)CCC)C3)c3c(N)ncnc23)C1	36.735026	0.804286	0-63
C=CC(=O)N1CCCC(c2nn(CCc3ccccn3)c3c(N)ncnc23)C1	38.314606	0.791078	0-35
C=CC(=O)N1CCCC(c2nn(COc3ccc(C)cc3)c3c(N)ncnc23)C1	38.388863	0.9452674	0-51
C=CC(=O)N1CCCC(c2nn(-c3cccc(C)c3)c3c(N)ncnc23)C1	35.235105	0.7968003	0-61
C=CC(=O)N1CCCC(c2nn(CCCSc3ccccc3)c3c(N)ncnc23)C1	34.516893	0.80756706	0-68
C=CC(=O)N1CCCC(c2nn(-c3ccc(C)cc3)c3c(N)ncnc23)C1	33.565309	0.93952954	0-72
C=CC(=O)N1CCCC(c2nn(C=CCCc3ccccc3)c3c(N)ncnc23)C1	35.082896	0.9571153	0-76
C=CC(=O)N1CCCC(c2nn(CCNc3ccccc3)c3c(N)ncnc23)C1	33.163902	0.80338204	0-90
C=CC(=O)N1CCCC(c2nn(-c3ccc(Nc4ccccc4)cc3)c3c(N)ncnc23)C1	32.260892	0.9515203	0-66
C=CC(=O)N1CCCC(c2nn(C3CCCN(C(=O)CC(C)C)C3)c3c(N)ncnc23)C1	35.434603	0.8065947	0-91
C=CC(=O)N1CCCC(c2nn(COc3ccc(OC)cc3)c3c(N)ncnc23)C1	36.284349	0.6571113	0-95
C=CC(=O)N1CCCC(Nc2nn(-c3ccccc3)c3c(N)ncnc23)C1	24.934377	0.822332	1-0
C=CC(=O)N1CCCC(c2nn(CCN3CCCCO3)c3c(N)ncnc23)C1	36.837222	0.69198465	0-87
C=CC(=O)N1CCC(c2nn(COc3ccccc3)c3c(N)ncnc23)CC1	35.493486	0.79886425	2-36
C=CC(=O)N1CCC(c2nn(-c3ccc(OC)cc3)c3c(N)ncnc23)CC1	33.576329	0.8071671	2-46
C=CC(=O)N1CCC(c2nn(C#CCCCc3ccccc3)c3c(N)ncnc23)CC1	36.176516	0.94396156	2-88
C=CC(=O)N1CCC(c2nn(C(C)C)c3c(N)ncnc23)CC1	41.232950	0.65499735	2-92
C=CC(=O)N1CCCC(Nc2nn(-c3cccc(C)c3)c3c(N)ncnc23)C1	32.750972	0.80544436	1-61
C=CC(=O)N1CCCC(Nc2nn(C(C)C)c3c(N)ncnc23)C1	39.589048	0.6615049	1-92
C=CC(=O)N1CCC(c2nn(-c3cccc(Cl)c3)c3c(N)ncnc23)CC1	33.738294	0.81567323	2-22
C=CC(=O)N1CCC(c2nn(COc3ccc(C)cc3)c3c(N)ncnc23)CC1	38.577516	0.94477737	2-51
C=CC(=O)N1CCC(c2nn(-c3ccc(Nc4ccccc4)cc3)c3c(N)ncnc23)CC1	36.414717	0.9528656	2-66
C=CC(=O)N1CCCC(Cc2nn(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc23)C1	29.347379	0.93931293	4-1
C=CC(=O)N1CCCC(Cc2nn(-c3ccc(CC)cc3)c3c(N)ncnc23)C1	43.026048	0.80122775	4-30
C=CC(=O)N1CCCC(Oc2nn(-c3ccc(CC)cc3)c3c(N)ncnc23)C1	44.595752	0.80682117	5-30
C=CC(=O)N1CCCC(Cc2nn(-c3ccc(C(C)C)cc3)c3c(N)ncnc23)C1	38.507128	0.9379149	4-26
C=CC(=O)N1CCCC(Cc2nn(-c3ccccc3)c3c(N)ncnc23)C1	37.627882	0.8000443	4-0
C=CC(=O)N1CCCC(Cc2nn(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	33.289006	0.8041962	4-22
C=CC(=O)N1CCCC(Cc2nn(C#Cc3ccccc3)c3c(N)ncnc23)C1	33.845876	0.9363995	4-41
C=CC(=O)N1CCCC(Cc2nn(-c3ccc(OC)cc3)c3c(N)ncnc23)C1	34.481948	0.80365944	4-46
C=CC(=O)N1CCCC(COc2nn(-c3ccccc3)c3c(N)ncnc23)C1	45.507882	0.8054373	6-0
C=CC(=O)N1CCCC(Cc2nn(-c3cccc(C)c3)c3c(N)ncnc23)C1	37.733918	0.7967146	4-61
C=CC(=O)N1CCCC(Cc2nn(-c3ccc(C)cc3)c3c(N)ncnc23)C1	37.816788	0.9361525	4-72
C=CC(=O)N1CCCC(Oc2nn(-c3ccccc3)c3c(N)ncnc23)C1	40.747049	0.8223014	5-0
C=CC(=O)N1CCCC(COc2nn(-c3cccc(C(C)C)c3)c3c(N)ncnc23)C1	43.487224	0.82410985	6-19
C=CC(=O)N1CCCC(COc2nn(-c3ccc(CC)cc3)c3c(N)ncnc23)C1	53.365621	0.94284034	6-30
C=CC(=O)N1CCCC(Oc2nn(-c3cccc(Cl)c3)c3c(N)ncnc23)C1	38.899149	0.8257747	5-22
C=CC(=O)N1CCCC(Oc2nn(CCC)c3c(N)ncnc23)C1	43.085481	0.8110435	5-32
C=CC(=O)N1CCCC(Oc2nn(-c3cccc(CC)c3)c3c(N)ncnc23)C1	41.969973	0.7999094	5-40
C=CC(=O)N1CCCC(COc2nn(-c3ccc(CCCC)cc3)c3c(N)ncnc23)C1	50.337791	0.8051568	6-49
C=CC(=O)N1CCCC(COc2nn(C#COc3ccccc3)c3c(N)ncnc23)C1	42.342321	0.7959722	6-64
C=CC(=O)N1CCCC(Oc2nn(C(C)C)c3c(N)ncnc23)C1	44.825263	0.82724714	5-92
C=CC(=O)N1CCCC(COc2nn(C#CCNc3ccccc3)c3c(N)ncnc23)C1	35.934308	0.9426443	6-6
C=CC(=O)N1CCCC(Oc2nn(-c3ccc(C)cc3)c3c(N)ncnc23)C1	42.172421	0.94963497	5-72
C=CC(=O)N1CCCC(Oc2nn(Cc3ccccn3)c3c(N)ncnc23)C1	41.648506	0.81448495	5-74
C=CC(=O)N1CCCC(COc2nn(COc3ccccc3)c3c(N)ncnc23)C1	41.404802	0.6543387	6-36
C=CC(=O)N1CCCC(COc2nn(-c3cccc(CC)c3)c3c(N)ncnc23)C1	50.756709	0.82444555	6-40
C=CC(=O)N1CCCC(COc2nn(CNc3ccccc3)c3c(N)ncnc23)C1	40.836476	0.6559337	6-31
C=CC(=O)N1CCCC(COc2nn(COc3ccc(C)cc3)c3c(N)ncnc23)C1	43.418688	0.79231095	6-51
C=CC(=O)N1CCCC(COc2nn(-c3ccc(C)cc3)c3c(N)ncnc23)C1	45.191494	0.804851	6-72
C=CC(=O)N1CCCC(COc2nn(C#Cc3ccccc3)c3c(N)ncnc23)C1	41.856219	0.94102716	6-41
C=CC(=O)N1CCCC(COc2nn(-c3ccc(OC)cc3)c3c(N)ncnc23)C1	41.557247	0.8219519	6-46
C=CC(=O)N1CCCC(COc2nn(-c3cccc(C)c3)c3c(N)ncnc23)C1	45.728267	0.7957614	6-61
C=CC(=O)N1CCCC(COc2nn(COc3ccc(OC)cc3)c3c(N)ncnc23)C1	42.572045	0.79534584	6-95
C=CC(=O)N1CCCC(COc2nn(C3CCN(C(C)c4ccccc4)CC3)c3c(N)ncnc23)C1	58.284886	0.65059996	6-85
C=CC(=O)N1CCCC(Oc2nn(-c3cccc(CCC)c3)c3c(N)ncnc23)C1	43.346422	0.66068447	5-33
C=CC(=O)N1CCCC(COc2nn(CCC3CCCO3)c3c(N)ncnc23)C1	61.188077	0.66617334	6-98
