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acetylcholinesterase_bioactivity_data_3class_pIC50.csv
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,molecule_chembl_id,canonical_smiles,bioactivity_class,MW,LogP,NumHDonors,NumHAcceptors,pIC50
0,CHEMBL133897,CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1,active,312.32500000000005,2.8032000000000004,0.0,6.0,6.1249387366083
1,CHEMBL336398,O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1,active,376.9130000000002,4.554600000000004,0.0,5.0,7.0
2,CHEMBL131588,CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1,inactive,426.8510000000001,5.357400000000003,0.0,5.0,4.301029995663981
3,CHEMBL130628,O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F,active,404.8450000000001,4.706900000000003,0.0,5.0,6.522878745280337
4,CHEMBL130478,CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C,active,346.33400000000006,3.095300000000001,0.0,6.0,6.096910013008056
5,CHEMBL130112,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,338.43600000000004,4.079920000000002,0.0,5.0,5.619788758288394
6,CHEMBL130098,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,296.783,2.850100000000001,0.0,5.0,7.0
7,CHEMBL337486,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1,inactive,408.95500000000027,4.571200000000005,0.0,6.0,4.301029995663981
8,CHEMBL336538,COc1ccc(-c2nc(SC)n(C(=O)N(C)C)n2)cc1,active,292.364,2.2053000000000003,0.0,6.0,6.096910013008056
9,CHEMBL131051,CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)c1ccccc1,inactive,408.4050000000001,4.670100000000003,0.0,6.0,4.301029995663981
10,CHEMBL341437,CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N1CCOCC1,inactive,348.4280000000002,2.3659999999999997,0.0,7.0,4.301029995663981
11,CHEMBL335033,CSc1nc(-c2ccc3ccccc3c2)nn1C(=O)N(C)C,active,312.3980000000001,3.3499000000000017,0.0,5.0,7.301029995663981
12,CHEMBL122983,C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)C(C)(C)C)cc1,inactive,394.4710000000002,4.0084000000000035,1.0,4.0,4.0
13,CHEMBL338720,CSc1nc(-c2ccc(-c3ccccc3)cc2)nn1C(=O)N(C)C,active,338.4360000000001,3.8637000000000032,0.0,5.0,6.251811972993799
14,CHEMBL339995,CSc1nc(/C=C/c2ccccc2)nn1C(=O)N(C)C,active,288.37600000000003,2.700100000000001,0.0,5.0,8.0
15,CHEMBL335158,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1,active,406.9830000000003,5.724900000000006,0.0,5.0,8.0
16,CHEMBL131536,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,358.85400000000004,4.424900000000004,0.0,5.0,5.853871964321762
17,CHEMBL106126,Cc1c(C(C)C)c(=O)on1C(=O)N1CCC[C@H](C)C1,inactive,266.34099999999995,2.5731200000000003,0.0,4.0,4.769551078621726
18,CHEMBL334971,CCSc1nc(-c2ccc(OC)cc2)nn1C(=O)N(C)c1ccccc1,intermediate,368.4620000000001,4.170200000000003,0.0,6.0,5.958607314841775
19,CHEMBL336625,CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)c1ccccc1,inactive,408.57100000000014,6.0304200000000066,0.0,5.0,4.301029995663981
20,CHEMBL130666,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCCCC1,active,336.8480000000002,3.7744000000000026,0.0,5.0,7.585026652029182
21,CHEMBL134061,O=C(N1CCOCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F,inactive,406.81700000000006,3.553200000000002,0.0,6.0,4.301029995663981
22,CHEMBL133388,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C,active,276.365,2.5051200000000007,0.0,5.0,6.096910013008056
23,CHEMBL130645,CSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N1CCOCC1,inactive,338.82000000000016,2.620700000000001,0.0,6.0,4.301029995663981
24,CHEMBL133580,CCCCCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)c1ccccc1,inactive,428.98900000000015,6.375400000000006,0.0,5.0,4.301029995663981
25,CHEMBL336524,CCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,310.81000000000006,3.2402000000000015,0.0,5.0,7.251811972993799
26,CHEMBL336276,CCCCCCSc1nc(-c2ccc(C)cc2)nn1C(=O)N(C)C,active,346.5000000000001,4.455620000000004,0.0,5.0,6.698970004336019
27,CHEMBL334395,CCCSc1nc(-c2ccc(Cl)cc2)nn1C(=O)N(C)C,active,324.8370000000001,3.6303000000000027,0.0,5.0,6.522878745280337
28,CHEMBL131320,Cc1ccc(-c2nc(SCC(F)(F)F)n(C(=O)N(C)C)n2)cc1,active,344.362,3.4376200000000017,0.0,5.0,6.698970004336019
29,CHEMBL339297,COc1nn(-c2ccc(NC(=O)c3ccc(C(C)(C)C)cc3)cc2)c(=O)o1,inactive,367.4050000000001,3.3839000000000015,1.0,6.0,4.301029995663981
30,CHEMBL337714,CSc1nc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)N(C)C,active,330.33500000000004,3.2155000000000022,0.0,5.0,6.301029995663981
31,CHEMBL122575,C[C@H]1C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C(=O)O)cc1,inactive,354.3620000000001,2.4778000000000002,2.0,4.0,4.0
32,CHEMBL130704,CSc1nc(-c2ccc(C)cc2)nn1C(=O)N1CCOCC1,inactive,318.40200000000016,2.2757199999999997,0.0,6.0,4.301029995663981
33,CHEMBL46151,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1,inactive,310.41900000000004,2.7406000000000015,1.0,6.0,3.585026652029182
34,CHEMBL54126,CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-],active,223.29599999999996,1.9437,0.0,2.0,7.657577319177793
35,CHEMBL297316,C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-],inactive,285.36400000000003,2.2355,1.0,4.0,3.0
36,CHEMBL65667,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCN4CCOCC4)ccc3N(C)[C@@H]12,intermediate,388.51200000000017,1.8663999999999992,1.0,6.0,5.42021640338319
37,CHEMBL431519,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,486.7010000000004,4.597100000000005,1.0,6.0,7.3979400086720375
38,CHEMBL296429,Cc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-],inactive,281.401,2.404820000000001,1.0,4.0,3.0
39,CHEMBL154972,N#CC(C#N)=C1Nc2ccccc2N1CCNCc1ccc(CN2CCCCC2)o1,active,402.5020000000003,3.5459600000000027,2.0,7.0,7.136677139879544
40,CHEMBL152722,COc1cc(N)c(Cl)cc1C(=O)NCCNCc1ccc(CN(C)C)o1,intermediate,380.8760000000002,2.1050000000000004,3.0,6.0,5.508638306165727
41,CHEMBL544022,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.Cl,inactive,314.838,3.3854000000000015,1.0,5.0,3.283996656365201
42,CHEMBL349127,CN1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1,intermediate,369.4730000000001,0.2805600000000022,2.0,8.0,5.346787486224656
43,CHEMBL156659,Oc1nc2ccccc2n1CCNCc1ccc(CN2CCCCC2)o1,intermediate,354.4540000000002,3.1106000000000016,2.0,6.0,5.920818753952375
44,CHEMBL45118,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(OC)cc1.[Cl-],inactive,325.45400000000006,2.885200000000001,1.0,5.0,3.0
45,CHEMBL542609,Cc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1.Cl,inactive,266.366,2.2602200000000003,1.0,5.0,3.0
46,CHEMBL155322,CC1CCCCN1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,368.4850000000001,1.90756,2.0,7.0,6.267606240177032
47,CHEMBL154211,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCC2)o1,active,354.4580000000002,1.519059999999999,2.0,7.0,7.522878745280337
48,CHEMBL1203537,CNC(NCCNCc1ccc(CN2CCCCC2)o1)=C(C#N)C#N.Cl,active,342.4470000000001,1.4228600000000002,3.0,7.0,6.080921907623926
49,CHEMBL86,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,inactive,299.8020000000001,2.0023999999999997,2.0,4.0,4.698970004336019
50,CHEMBL47375,COc1ccc(C(=O)/C(=N/O)SCC[N+](C)(C)C)cc1.[Cl-],inactive,297.4,2.105,1.0,5.0,3.0
51,CHEMBL542360,CN(C)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.Cl,inactive,286.784,2.605200000000001,1.0,5.0,3.0
52,CHEMBL345849,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCC(O)CC2)o1,active,370.45700000000016,0.4898599999999996,3.0,8.0,6.4089353929735005
53,CHEMBL154689,CN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,314.39300000000003,0.5947600000000013,2.0,7.0,6.4089353929735005
54,CHEMBL346733,CCN(C)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,active,328.42,0.9848600000000001,2.0,7.0,6.366531544420414
55,CHEMBL416464,COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1,inactive,282.36499999999995,1.9604,1.0,6.0,3.0
56,CHEMBL1203539,CCN(CC)Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1.Cl,active,342.44700000000006,1.3749600000000006,2.0,7.0,6.221848749616356
57,CHEMBL347729,CN(C)Cc1ccc(CNCCN2CCN/C2=C\[N+](=O)[O-])o1,intermediate,309.37,0.4116000000000016,2.0,7.0,5.698970004336019
58,CHEMBL296786,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(Cl)cc1.[Cl-],inactive,329.87300000000005,3.530000000000002,1.0,4.0,3.0
59,CHEMBL63173,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCN4CCOCC4)ccc3N(C)[C@@H]12,inactive,402.5390000000002,2.2565,1.0,6.0,4.6777807052660805
60,CHEMBL433041,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,359.5140000000002,4.114500000000003,1.0,4.0,6.5376020021010435
61,CHEMBL292788,CN1CC[C@@]2(C)c3cc(OC(=O)NCCN4CCOCC4)ccc3N(C)[C@@H]12,active,374.4850000000001,1.4763000000000004,1.0,6.0,6.154901959985743
62,CHEMBL33051,NC(=O)c1cc[n+](COC[n+]2ccccc2/C=N/O)cc1.[Cl-].[Cl-],inactive,288.307,-0.1995999999999986,2.0,4.0,3.337242168318426
63,CHEMBL155392,CNC(NCCNCc1ccc(CN(C)C)o1)=C(C#N)C#N,active,302.38200000000006,0.4985600000000012,3.0,7.0,6.200659450546418
64,CHEMBL153311,CNC(NCCNCc1ccc(CN(C(C)C)C(C)C)o1)=C(C#N)C#N,intermediate,358.4900000000002,2.0557600000000003,3.0,7.0,5.6777807052660805
65,CHEMBL543546,CC(C)N(CCS/C(=N\O)C(=O)c1ccc(Cl)cc1)C(C)C.Cl,inactive,342.89200000000005,4.1624000000000025,1.0,5.0,3.4814860601221125
66,CHEMBL1420,C[n+]1ccccc1C=NO,inactive,137.162,0.3191999999999999,1.0,2.0,3.4685210829577446
67,CHEMBL556172,CCN(CC)CCS/C(=N\O)C(=O)c1ccccc1.Cl,inactive,280.39300000000003,2.732000000000001,1.0,5.0,3.0
68,CHEMBL154263,CC1CCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)CC1,active,368.4850000000001,1.76506,2.0,7.0,6.5376020021010435
69,CHEMBL544669,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl,inactive,359.289,3.494500000000002,1.0,5.0,3.677780705266081
70,CHEMBL62664,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,500.72800000000046,4.987200000000005,1.0,6.0,7.3979400086720375
71,CHEMBL155111,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC2)o1,active,340.43100000000015,1.1289599999999989,2.0,7.0,7.096910013008056
72,CHEMBL1203534,Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CC=CCC2)o1,active,352.4420000000001,1.2950599999999992,2.0,7.0,7.022276394711152
73,CHEMBL541044,CN(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.Cl,inactive,331.235,2.7143000000000006,1.0,5.0,3.1487416512809245
74,CHEMBL543779,CCN(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1.Cl,inactive,305.403,2.6036800000000007,1.0,6.0,3.744727494896694
75,CHEMBL155495,CNC(NCCNCc1ccc(COC)o1)=C(C#N)C#N,inactive,289.339,0.5833600000000008,3.0,7.0,4.698970004336019
76,CHEMBL64011,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,472.6740000000004,4.207000000000003,1.0,6.0,7.221848749616356
77,CHEMBL65585,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,514.7550000000006,5.377300000000006,1.0,6.0,7.154901959985743
78,CHEMBL347539,CNC(NCCNCc1ccc(CN2CCCC2)o1)=C(C#N)C#N,active,328.4200000000001,1.0327600000000006,3.0,7.0,6.552841968657781
79,CHEMBL154433,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCOCC2)o1,inactive,356.4300000000002,0.36536000000000035,2.0,8.0,4.958607314841775
80,CHEMBL157208,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCSCC2)o1,intermediate,372.49800000000016,1.0819599999999991,2.0,8.0,5.823908740944319
81,CHEMBL1790041,CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,active,314.411,1.4589999999999999,2.0,7.0,6.187086643357144
82,CHEMBL65356,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,430.59300000000025,3.0367000000000015,1.0,6.0,6.031517051446065
83,CHEMBL154366,CC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1,active,368.4850000000001,1.7650599999999999,2.0,7.0,6.431798275933005
84,CHEMBL153821,CC1CCCC(C)N1Cc1ccc(CNCCN2CCNC2=C(C#N)C#N)o1,intermediate,382.51200000000017,2.2960599999999998,2.0,7.0,5.346787486224656
85,CHEMBL416644,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(F)cc1.[Cl-],inactive,313.418,3.0157000000000016,1.0,4.0,3.1426675035687315
86,CHEMBL94,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,275.352,1.7739,1.0,4.0,7.522878745280337
87,CHEMBL303574,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,intermediate,416.5660000000002,2.6466000000000003,1.0,6.0,5.119186407719209
88,CHEMBL65018,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,458.64700000000033,3.816900000000002,1.0,6.0,7.096910013008056
89,CHEMBL296277,CC[N+](C)(CC)CCS/C(=N\O)C(=O)c1ccc(C#N)cc1.[Cl-],inactive,320.43800000000005,2.7482800000000003,1.0,5.0,3.0
90,CHEMBL66309,CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12,active,444.6200000000003,3.426800000000002,1.0,6.0,6.42021640338319
91,CHEMBL1203535,COC1CCCN(Cc2ccc(CNCCN3CCNC3=C(C#N)C#N)o2)C1.Cl,intermediate,384.4840000000002,1.143960000000001,2.0,8.0,5.481486060122113
92,CHEMBL296560,C[N+](C)(C)CCS/C(=N\O)C(=O)c1ccc(Br)cc1.[I-],inactive,346.27,2.858900000000001,1.0,4.0,3.0
93,CHEMBL152260,N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCC(O)C2)o1,active,370.45700000000016,0.4898599999999996,3.0,8.0,6.431798275933005
94,CHEMBL154950,C/N=c1\c(O)c(O)\c1=N/CCNCc1ccc(CN2CCCCC2)o1,intermediate,346.43100000000015,0.7732999999999994,3.0,7.0,5.031517051446065
95,CHEMBL296669,CN(C)CCCS/C(=N\O)C(=O)c1ccc(Br)cc1.O=C(O)C(=O)O,inactive,345.262,3.104400000000002,1.0,5.0,3.0
96,CHEMBL1203538,Cl.N#CC(C#N)=C1NCCN1CCNCc1ccc(CN2CCCCCC2)o1,active,368.48500000000024,1.9091599999999989,2.0,7.0,6.920818753952375
97,CHEMBL19060,COc1ccccc1CNCCCCCCNCCSSCCNCCCCCCNCc1ccccc1OC,intermediate,590.9440000000003,6.264600000000006,4.0,8.0,5.1399999760652255
98,CHEMBL422977,COc1ccccc1CNCCCCCCNCCCCCCCNCCCCCCNCc1ccccc1OC,intermediate,568.8910000000004,6.833700000000007,4.0,6.0,5.349999603463148
99,CHEMBL11805,COc1ccccc1CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc1ccccc1OC,active,666.9920000000003,7.64580000000001,0.0,6.0,6.770011163455189
100,CHEMBL302179,COc1ccccc1CNCCCCCCNCCCCCCNCCCCCCNCc1ccccc1OC,intermediate,554.8640000000004,6.443600000000006,4.0,6.0,5.190000154058473
101,CHEMBL27673,COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC,intermediate,582.9180000000005,7.223800000000008,4.0,6.0,5.269999835325842
102,CHEMBL132377,COc1ccccc1CNCCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCNCc1ccccc1OC,active,638.9380000000004,6.961400000000008,2.0,6.0,6.509999358109048
103,CHEMBL132133,NCCCCCCNCCSSCCNCCCCCCN,inactive,350.6420000000003,2.5851999999999995,4.0,6.0,3.3000000031431456
104,CHEMBL95,Nc1c2c(nc3ccccc13)CCCC2,active,198.26899999999992,2.695800000000001,1.0,2.0,6.659992382003327
105,CHEMBL134488,COc1ccccc1CNCCCCCC(=O)NCCCCCCCCNC(=O)CCCCCNCc1ccccc1OC,intermediate,610.8840000000005,6.2770000000000055,4.0,6.0,5.7299993321845495
106,CHEMBL134382,COc1ccccc1CNCCCCCCNCCCCCNCCCCCCNCc1ccccc1OC,intermediate,540.8370000000003,6.053500000000005,4.0,6.0,5.1399999760652255
107,CHEMBL59109,NC12CC(C(F)(F)F)=CC(Cc3nc(O)ccc31)/C2=C\C(F)(F)F,intermediate,350.26200000000006,3.494600000000001,2.0,3.0,5.522878745280337
108,CHEMBL286990,C[n+]1ccn(COCC(C)(C)[N+](=O)[O-])c1/C=N/O.[Cl-],inactive,257.27,0.15010000000000018,1.0,6.0,4.97469413473523
109,CHEMBL294891,C/C=C1\C2C=C(C(F)(F)F)CC1(N)c1ccc(O)nc1C2,active,296.29200000000003,2.9522000000000004,2.0,3.0,6.3979400086720375
110,CHEMBL1255901,C/C=C1\[C@H]2C=C(C)C[C@@]1(N)c1ccc(=O)[nH]c1C2,active,242.32199999999997,1.9975,2.0,2.0,8.301029995663981
111,CHEMBL89011,Nc1c2c(nc3ccccc13)-c1ccccc1CO2,inactive,248.28499999999997,3.376400000000002,1.0,3.0,3.6108339156354674
112,CHEMBL748,C[n+]1ccccc1/C=N/O.[Cl-],inactive,137.162,0.3191999999999999,1.0,2.0,3.4365189146055894
113,CHEMBL50608,Nc1cc(-c2ccccc2)nc2ccccc12,inactive,220.275,3.4840000000000018,1.0,2.0,4.940058111938045
114,CHEMBL29300,CN(CCn1cc[n+](C)c1/C=N/O)S(C)(=O)=O.[Cl-],intermediate,261.327,-0.9878999999999978,1.0,5.0,5.167491087293763
115,CHEMBL27675,C[n+]1ccn(COCCS(C)(=O)=O)c1/C=N/O.[Cl-],inactive,262.311,-0.860599999999998,1.0,6.0,4.576754126063192
116,CHEMBL435373,CC1=CC2Cc3nc(O)ccc3C(N)(C1)/C2=C/C(F)(F)F,intermediate,296.292,2.9522000000000004,2.0,3.0,5.698970004336019
117,CHEMBL60167,Nc1c2c(nc3ccccc13)-c1ccccc1C2,active,232.28599999999997,3.388200000000001,1.0,2.0,6.170053304058364
118,CHEMBL89012,Nc1c2c(nc3ccccc13)-c1ccccc1CC2,intermediate,246.31299999999996,3.582600000000002,1.0,2.0,5.525783735923745
119,CHEMBL314800,Nc1c2c(nc3ccccc13)-c1ccccc1CS2,inactive,264.35299999999995,4.0897000000000014,1.0,3.0,4.730954290342377
120,CHEMBL553212,C[n+]1ccn(CCN2CCCC2)c1/C=N/O.[Cl-],inactive,223.29999999999998,0.21649999999999975,1.0,4.0,4.747146969020107
121,CHEMBL156630,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NCc3ccccc3)c(Br)c21,intermediate,426.3140000000001,4.5945000000000045,1.0,4.0,5.377785977033705
122,CHEMBL315013,COc1cc2cc(C(=O)CC(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,454.6120000000002,4.909000000000005,1.0,5.0,6.6595558851598815
123,CHEMBL155754,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21,active,305.76500000000004,2.915000000000001,1.0,4.0,6.638272163982407
124,CHEMBL314658,COc1cc2cc(C(=O)CC3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,422.57000000000016,5.468200000000007,0.0,4.0,6.1249387366083
125,CHEMBL87170,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccccc4)cc3)sc2cc1OC,active,418.53800000000007,5.069800000000005,0.0,4.0,8.337242168318426
126,CHEMBL87959,COc1cc2cc(C(=O)CCC3CC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC.[Br-],active,468.6390000000002,5.817000000000006,0.0,5.0,6.4089353929735005
127,CHEMBL87295,CCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],intermediate,370.4940000000001,4.431500000000004,0.0,4.0,5.590066876668706
128,CHEMBL82810,COc1cc2cc(C(=O)CCc3cc[n+](CC4CCC4)cc3)sc2cc1OC.[Br-],active,396.5320000000001,4.821600000000005,0.0,4.0,7.3979400086720375
129,CHEMBL157182,C/N=C1/CCc2c1n(C)c1cc(Cl)c(OC(=O)NC)cc21,active,305.765,2.915000000000001,1.0,4.0,6.173925197299173
130,CHEMBL88049,COc1cc2cc(C(=O)CCCCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,466.6670000000002,6.718400000000008,0.0,4.0,6.958607314841775
131,CHEMBL87128,CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],active,356.46700000000004,4.041400000000003,0.0,4.0,6.552841968657781
132,CHEMBL160219,CNC(=O)Oc1ccc2c(c1)c1c(n2C)/C(=N\CCc2ccccc2)CC1,active,361.4450000000001,3.874500000000003,1.0,4.0,6.795880017344075
133,CHEMBL445916,CCCn1c2c(c3c(Br)c(OC(=O)NC)ccc31)CC/C2=N/CC,active,392.2970000000002,4.287200000000003,1.0,4.0,6.638272163982407
134,CHEMBL85473,COc1cc2cc(C(O)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],inactive,412.57500000000016,5.008700000000005,1.0,4.0,4.708187312532881
135,CHEMBL314502,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC#N)CC3)sc2cc1OC.[Br-],active,387.5250000000001,4.261580000000004,0.0,5.0,6.0
136,CHEMBL87320,COCC[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-],active,406.5680000000002,4.384400000000004,0.0,5.0,7.275724130399211
137,CHEMBL87280,COC(=O)c1ccc(C[n+]2ccc(CCC(=O)c3cc4cc(OC)c(OC)cc4s3)cc2)cc1,active,476.5740000000002,4.856400000000004,0.0,6.0,6.0
138,CHEMBL348607,CCCCNC(=O)Oc1ccc2c(c1Br)c1c(n2C)/C(=N\C)CC1,intermediate,392.2970000000002,4.1944000000000035,1.0,4.0,5.498940737782249
139,CHEMBL313809,COc1cc2cc(C(=O)C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,422.57000000000016,5.468200000000007,0.0,4.0,6.2839966563652006
140,CHEMBL87849,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc(F)cc4)cc3)sc2cc1OC,active,436.5280000000001,5.208900000000005,0.0,4.0,8.585026652029182
141,CHEMBL314398,COc1cc2cc(C(=O)CC(OC)C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,468.63900000000024,5.563100000000007,0.0,5.0,6.920818753952375
142,CHEMBL87373,COc1cc2cc(C(=O)CCc3cc[n+](CC4CC4)cc3)sc2cc1OC.[Br-],active,382.50500000000005,4.431500000000004,0.0,4.0,6.958607314841775
143,CHEMBL156931,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,271.32,2.2616000000000005,1.0,4.0,5.473660722610156
144,CHEMBL83005,COc1cc2cc(C(=O)CC3(O)CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,440.58500000000015,4.663000000000005,1.0,5.0,7.045757490560675
145,CHEMBL315515,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC.[Br-],active,446.6330000000003,5.3071000000000055,0.0,5.0,7.552841968657781
146,CHEMBL441632,COc1cc2cc(C(=O)CCc3cc[n+](C)cc3)sc2cc1OC.[Br-],active,342.44000000000005,3.558500000000002,0.0,4.0,6.045757490560675
147,CHEMBL87937,COCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1,active,386.4930000000001,3.667900000000003,0.0,5.0,7.522878745280337
148,CHEMBL441808,COc1cc2cc(C(=O)CC(O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,482.6660000000002,5.689200000000007,1.0,5.0,6.42021640338319
149,CHEMBL87649,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccsc4)cc3)sc2cc1OC,active,424.56700000000006,5.131300000000005,0.0,5.0,8.221848749616356
150,CHEMBL160836,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21,active,364.24300000000005,3.414200000000002,1.0,4.0,6.853871964321762
151,CHEMBL156861,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Br)c21,active,350.216,3.0241000000000016,1.0,4.0,6.7447274948966935
152,CHEMBL314766,COC(=O)C[N+]1(C)CCC(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)CC1.[Br-],active,420.5510000000002,3.9110000000000023,0.0,6.0,7.267606240177032
153,CHEMBL88026,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],active,438.6130000000001,5.938200000000007,0.0,4.0,8.096910013008056
154,CHEMBL86233,COc1cc2cc(CC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],inactive,396.57600000000014,5.517800000000006,0.0,3.0,5.0
155,CHEMBL155350,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)c(Cl)c21,active,319.7920000000001,3.3051000000000013,1.0,4.0,6.795880017344075
156,CHEMBL155863,CCC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,299.37399999999997,3.041800000000001,1.0,4.0,5.4156687756324695
157,CHEMBL87980,C=CC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1.[Br-],active,368.47800000000007,4.207500000000003,0.0,4.0,6.267606240177032
158,CHEMBL87441,CCOCC[n+]1ccc(CCC(=O)c2cc3cc(OC)c(OC)cc3s2)cc1,active,400.5200000000001,4.058000000000003,0.0,5.0,8.154901959985743
159,CHEMBL158946,C/N=C1/CCc2c1n(C)c1ccc(OC(=O)N(C)C)c(Br)c21,active,364.24300000000005,3.3663000000000025,0.0,4.0,7.221848749616356
160,CHEMBL87550,COc1cc2cc(C=C3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC.[Br-],intermediate,394.5600000000002,5.742500000000006,0.0,3.0,5.573488738635425
161,CHEMBL609440,COc1cc2cc(C(=O)CCc3cc[n+](Cc4ccc([N+](=O)[O-])o4)cc3)sc2cc1OC.[Br-],active,453.49600000000015,4.571000000000005,0.0,7.0,8.346787486224656
162,CHEMBL350464,CC/N=C1/CCc2c1n(C)c1ccc(OC(=O)NC)cc21,intermediate,285.34700000000004,2.651700000000001,1.0,4.0,5.245651664288981
163,CHEMBL313271,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[Br-],active,473.5710000000002,5.439400000000005,0.0,7.0,7.494850021680094
164,CHEMBL423313,COc1cc2cc(C(=O)CCC3CC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC.[Br-],active,462.63200000000023,5.079700000000005,0.0,6.0,7.102372908709558
165,CHEMBL309667,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2,active,247.29799999999997,1.4073999999999998,3.0,4.0,7.962573502059376
166,CHEMBL419470,C[C@@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12,active,309.369,3.3001000000000014,3.0,4.0,7.655607726314889
167,CHEMBL80221,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1,active,351.45000000000005,3.3443000000000023,1.0,4.0,6.79317412396815
168,CHEMBL431844,Nc1c2c(nc3ccccc13)C1CCC2C1,active,210.27999999999994,3.181700000000002,1.0,2.0,7.501689446210399
169,CHEMBL80247,CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CCNC12,active,323.3960000000001,3.3244000000000016,2.0,4.0,7.860120913598763
170,CHEMBL418917,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12,active,323.396,3.6423000000000014,2.0,4.0,7.38933983691012
171,CHEMBL77896,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,427.54800000000006,4.914700000000005,1.0,4.0,5.962573502059376
172,CHEMBL369661,Nc1c2c(nc3c(Cl)cccc13)CCCC2,active,232.71399999999997,3.3492000000000015,1.0,2.0,7.161780778092374
173,CHEMBL502,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,active,379.50000000000017,4.361100000000004,0.0,4.0,8.63264407897398
174,CHEMBL74089,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C,active,261.325,1.4317,2.0,4.0,7.6777807052660805
175,CHEMBL134057,Nc1c2c(nc3cccc(Cl)c13)CCCC2,active,232.7139999999999,3.3492000000000015,1.0,2.0,8.0268721464003
176,CHEMBL76640,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2C,intermediate,275.352,1.7739,1.0,4.0,5.004803708402821
177,CHEMBL76241,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2C,active,351.45,3.3443000000000023,1.0,4.0,6.481486060122113
178,CHEMBL431784,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2,active,261.32499999999993,1.7496,2.0,4.0,7.246416941107094
179,CHEMBL51934,Nc1c2c(nc3ccccc13)CCCC2O,active,214.26799999999994,2.1867000000000005,2.0,3.0,6.785156151952302
180,CHEMBL352500,Nc1c2c(nc3cc(Cl)ccc13)C1CCC2C1,active,244.72499999999997,3.8351000000000015,1.0,2.0,8.346787486224656
181,CHEMBL292314,Nc1c2c(nc3cc(Cl)ccc13)CCCC2,active,232.71399999999994,3.3492000000000015,1.0,2.0,8.744727494896694
182,CHEMBL355740,Nc1c2c(nc3c(Cl)cccc13)C1CCC2C1,active,244.725,3.8351000000000015,1.0,2.0,7.074172425375258
183,CHEMBL54727,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.619788758288394
184,CHEMBL75919,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,intermediate,337.42300000000006,3.6666000000000025,1.0,4.0,5.455931955649724
185,CHEMBL309351,C[C@]12CCNC1Nc1ccc(OC(=O)Nc3ccccc3)cc12,active,309.369,3.3001000000000014,3.0,4.0,6.636388020107856
186,CHEMBL75743,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCNC1N2,intermediate,247.29799999999997,1.4073999999999998,3.0,4.0,5.826813731587726
187,CHEMBL76135,C[C@@]12CCN(Cc3ccccc3)C1N(Cc1ccccc1)c1ccc(OC(=O)Nc3ccccc3)cc12,inactive,489.6190000000002,6.807400000000007,1.0,4.0,4.385841290490825
188,CHEMBL440497,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,427.54800000000006,4.914700000000005,1.0,4.0,5.448550002027125
189,CHEMBL368196,Nc1c2c(nc3cccc(Cl)c13)C1CCC2C1,active,244.72499999999994,3.8351000000000015,1.0,2.0,7.374687549038326
190,CHEMBL62084,Nc1c2c(nc3ccc(Cl)cc13)CCCC2,active,232.7139999999999,3.3492000000000015,1.0,2.0,6.129011186239425
191,CHEMBL172118,Nc1c2c(nc3ccc(Cl)cc13)C1CCC2C1,intermediate,244.72499999999994,3.8351000000000015,1.0,2.0,5.958607314841775
192,CHEMBL1202875,Cl.Cl.O.c1ccc(CN2CCC(CCOc3ccc(-c4ccccc4)nn3)CC2)cc1,active,373.5000000000001,4.824700000000004,0.0,4.0,6.1487416512809245
193,CHEMBL436367,Nc1c2c(nc3c1CCCO3)CCCC2,active,204.27299999999994,1.8676000000000001,1.0,3.0,6.341988603342887
194,CHEMBL132365,COc1cccc2nc3c(c(N)c12)CCCC3,active,228.29499999999993,2.7044000000000006,1.0,3.0,6.211124884224583
195,CHEMBL3215535,Cl.Cl.c1ccc(CN2CCC(CCNc3ccc(-c4ccccc4)nn3)CC2)cc1,active,372.51600000000013,4.857800000000004,1.0,4.0,6.853871964321762
196,CHEMBL1202865,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CCC4)CC2)cc1,active,412.58100000000024,5.346500000000005,1.0,4.0,6.920818753952375
197,CHEMBL133520,Nc1c2c(nc3cccc(F)c13)OCCC2,active,218.2309999999999,2.2811000000000003,1.0,3.0,6.474955192963154
198,CHEMBL130373,Nc1c2c(nc3cnccc13)OCCC2,active,201.22899999999996,1.537,1.0,4.0,7.376750709602099
199,CHEMBL1202884,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4ccc5ccccc5c4nn3)CC2)cc1,active,396.5380000000002,5.497200000000005,1.0,4.0,6.721246399047171
200,CHEMBL263198,Nc1c2c(nc3c1CCCC3)CCCC2,active,202.30099999999993,2.4214,1.0,2.0,6.443697499232712
201,CHEMBL133906,Cc1cccc2nc3c(c(N)c12)CCCC3,active,212.29599999999994,3.004220000000002,1.0,2.0,7.00436480540245
202,CHEMBL1204162,Cl.O.c1ccc(CN2CCC(CCN=c3cc4c(n[nH]3)-c3ccccc3C4)CC2)cc1,active,384.52700000000016,4.183900000000003,1.0,3.0,7.130768280269024
203,CHEMBL134240,Nc1c2c(nc3ccc(Cl)cc13)OCCC2,intermediate,234.68599999999992,2.7954000000000008,1.0,3.0,5.008330992620052
204,CHEMBL132030,Nc1c2c(nc3cccc(F)c13)CCCC2,active,216.2589999999999,2.834900000000001,1.0,2.0,7.107905397309519
205,CHEMBL133448,Nc1c2c(nc3ncccc13)CCCC2,active,199.25699999999995,2.0907999999999998,1.0,3.0,6.367542707815276
206,CHEMBL130880,Nc1c2c(nc3c1CCC3)CCCC2,active,188.27399999999994,2.0313,1.0,2.0,6.181774106386045
207,CHEMBL1202874,Cl.Cl.c1ccc(CN2CCC(CCSc3ccc(-c4ccccc4)nn3)CC2)cc1,active,389.5680000000001,5.538000000000006,0.0,4.0,6.327902142064283
208,CHEMBL133441,Nc1c2c(nc3ncccc13)OCCC2,intermediate,201.22899999999996,1.537,1.0,4.0,5.2032869367191035
209,CHEMBL130427,Nc1c2c(nc3cnccc13)CCCC2,intermediate,199.25699999999995,2.0907999999999998,1.0,3.0,5.585026652029182
210,CHEMBL134154,COc1cccc2nc3c(c(N)c12)CCCO3,active,230.26699999999994,2.1506,1.0,4.0,6.217527375833714
211,CHEMBL132260,Nc1c2c(nc3ccccc13)OCCC2,active,200.24099999999993,2.1420000000000003,1.0,3.0,6.575118363368933
212,CHEMBL1204299,Cc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O,active,386.5430000000001,4.5881200000000035,1.0,3.0,7.4089353929735005
213,CHEMBL1204296,CCc1cc(=NCCC2CCN(Cc3ccccc3)CC2)[nH]nc1-c1ccccc1.Cl.Cl.O,active,400.5700000000001,4.842100000000005,1.0,3.0,7.180456064458132
214,CHEMBL1202885,Cl.Cl.O.c1ccc(CN2CCC(CCNc3cc4c(nn3)-c3ccccc3CC4)CC2)cc1,active,398.5540000000002,4.956400000000005,1.0,4.0,6.721246399047171
215,CHEMBL337453,Nc1c2c(nc3cccc(Cl)c13)OCCC2,active,234.68599999999992,2.7954000000000017,1.0,3.0,6.504455662453552
216,CHEMBL335922,Nc1c2c(nc3c1CCCO3)CCC2,intermediate,190.24599999999995,1.4775,1.0,3.0,5.950781977329818
217,CHEMBL132619,Cc1cccc2nc3c(c(N)c12)CCCO3,active,214.26799999999994,2.4504200000000003,1.0,3.0,6.823908740944319
218,CHEMBL293316,C=CC[N+](C)(C)c1cccc(OC)c1.[Br-],inactive,192.28199999999998,2.4481,0.0,1.0,5.0
219,CHEMBL61515,C=CCC[N+](C)(C)c1ccccc1O.[Br-],inactive,192.28199999999998,2.535200000000001,1.0,1.0,5.0
220,CHEMBL442361,COc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-],inactive,242.342,3.4623000000000017,0.0,1.0,5.0
221,CHEMBL58034,C[N+](C)(C)Cc1cccc(O)c1.[Br-],inactive,166.24399999999997,1.5984,1.0,1.0,5.0
222,CHEMBL61965,COc1ccc(C(=O)COc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-],inactive,406.5020000000001,4.732600000000005,0.0,4.0,5.0
223,CHEMBL59790,COc1ccc(C(=O)CCc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-],intermediate,328.4320000000001,3.716000000000003,0.0,3.0,5.522878745280337
224,CHEMBL62210,CC(=O)Oc1ccc([N+](C)(C)Cc2ccccc2)cc1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
225,CHEMBL57003,C=CC[N+](C)(C)c1ccc(OC(C)=O)cc1.[Br-],inactive,220.29199999999997,2.3648000000000007,0.0,2.0,5.0
226,CHEMBL291783,C[N+](C)(Cc1ccccc1)c1ccccc1O.[Br-],inactive,228.315,3.159300000000002,1.0,1.0,5.0
227,CHEMBL294498,C=CC[N+](C)(C)Cc1cccc(O)c1.[Br-],inactive,192.282,2.1546000000000003,1.0,1.0,5.0
228,CHEMBL300170,COc1ccc(C(=O)CCc2ccc([N+](C)(C)Cc3ccccc3)cc2)cc1OC.[Br-],intermediate,404.5300000000001,5.286400000000005,0.0,3.0,5.886056647693163
229,CHEMBL61312,C=CC[N+](C)(C)c1cccc(O)c1.[Br-],intermediate,178.255,2.1451000000000002,1.0,1.0,5.522878745280337
230,CHEMBL293268,COc1cccc(C[N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,256.36899999999997,3.4718000000000027,0.0,1.0,5.0
231,CHEMBL293751,COc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,242.342,3.4623000000000026,0.0,1.0,5.0
232,CHEMBL59192,C=CC[N+](C)(C)c1cccc(OC(C)=O)c1.[Br-],active,220.29199999999997,2.3648,0.0,2.0,6.0
233,CHEMBL300176,COc1cccc(C[N+](C)(C)C)c1.[Br-],inactive,180.271,1.9014,0.0,1.0,5.0
234,CHEMBL61905,COc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-],inactive,242.34199999999998,3.4623000000000026,0.0,1.0,5.0
235,CHEMBL58511,C=CC[N+](C)(C)c1ccc(OCC(=O)c2ccc(OC)c(OC)c2)cc1.[Br-],inactive,356.44200000000006,3.7184000000000026,0.0,4.0,5.0
236,CHEMBL59074,COc1ccc(C(=O)CCc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-],intermediate,404.53000000000014,5.286400000000005,0.0,3.0,5.982966660701219
237,CHEMBL294674,C=C(C)C[N+](C)(C)c1ccccc1O.[Br-],inactive,192.28199999999998,2.535200000000001,1.0,1.0,5.0
238,CHEMBL57842,C=CC[N+](C)(C)c1ccc(OC)cc1.[Br-],inactive,192.28199999999998,2.4481,0.0,1.0,5.0
239,CHEMBL299898,CC(=O)Oc1ccccc1[N+](C)(C)Cc1ccccc1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
240,CHEMBL60596,C=CC[N+](C)(C)c1ccccc1O.[Br-],intermediate,178.255,2.1451000000000007,1.0,1.0,5.732828271596986
241,CHEMBL62031,COc1ccc(C(=O)COc2cccc([N+](C)(C)C)c2)cc1OC.[Br-],inactive,330.4040000000001,3.162200000000002,0.0,4.0,5.0
242,CHEMBL60074,COc1ccc(C(=O)COc2cccc([N+](C)(C)Cc3ccccc3)c2)cc1OC.[Br-],active,406.5020000000002,4.732600000000005,0.0,4.0,6.481486060122113
243,CHEMBL59490,C=CC[N+](C)(C)Cc1cccc(OC)c1.[Br-],inactive,206.309,2.4576000000000002,0.0,1.0,5.0
244,CHEMBL61180,C[N+](C)(Cc1ccccc1)Cc1cccc(O)c1.[Br-],inactive,242.34199999999998,3.168800000000002,1.0,1.0,5.0
245,CHEMBL60180,COc1ccc(C(=O)COc2ccc([N+](C)(C)C)cc2)cc1OC.[Br-],inactive,330.40400000000005,3.162200000000002,0.0,4.0,5.0
246,CHEMBL294152,C=C(C)C[N+](C)(C)c1ccccc1OC.[Br-],inactive,206.30899999999997,2.8382000000000014,0.0,1.0,5.0
247,CHEMBL305386,C=C(C)C[N+](C)(C)c1cccc(OC)c1.[Br-],inactive,206.30899999999997,2.8382000000000014,0.0,1.0,5.0
248,CHEMBL294897,C[N+](C)(Cc1ccccc1)c1ccc(O)cc1.[Br-],inactive,228.315,3.1593000000000018,1.0,1.0,5.0
249,CHEMBL58190,CC(=O)Oc1cccc([N+](C)(C)Cc2ccccc2)c1.[Br-],inactive,270.352,3.3790000000000022,0.0,2.0,5.0
250,CHEMBL60745,CC[N+](C)(C)c1cccc(O)c1.[Br-],intermediate,166.24399999999997,1.9790000000000003,1.0,1.0,5.402304814074488
251,CHEMBL58252,C=CC[N+](C)(C)c1ccc(O)cc1.[Br-],inactive,178.255,2.1451000000000002,1.0,1.0,5.0
252,CHEMBL58194,C=CC[N+](C)(C)c1ccccc1OC.[Br-],active,192.28199999999998,2.4481,0.0,1.0,6.0
253,CHEMBL61126,C=C(C)C[N+](C)(C)c1cccc(O)c1.[Br-],inactive,192.28199999999998,2.5352000000000006,1.0,1.0,5.0
254,CHEMBL294251,COc1ccc(C(=O)CCc2cccc([N+](C)(C)C)c2)cc1OC.[Br-],inactive,328.4320000000001,3.716000000000003,0.0,3.0,5.0
255,CHEMBL60874,C[N+](C)(Cc1ccccc1)c1cccc(O)c1.[Br-],inactive,228.315,3.1593000000000018,1.0,1.0,5.0
256,CHEMBL294292,C=C(C)C[N+](C)(C)c1ccc(O)cc1.[Br-],inactive,192.28199999999998,2.5352000000000006,1.0,1.0,5.0
257,CHEMBL299435,C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4c(N(C)C)cccc34)[C@H]12,inactive,538.6700000000002,2.4433000000000007,0.0,6.0,4.0
258,CHEMBL305670,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C,active,261.325,1.4317,2.0,4.0,7.638272163982407
259,CHEMBL75729,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)[C@@H]1N2C,active,365.477,3.3868000000000027,1.0,4.0,6.823908740944319
260,CHEMBL74950,COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,367.4490000000001,3.675200000000002,1.0,5.0,6.638272163982407
261,CHEMBL74107,CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,373.54100000000017,4.5046000000000035,1.0,4.0,7.823908740944319
262,CHEMBL301610,CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2c(N(C)C)cccc12,inactive,512.6320000000002,2.053200000000001,0.0,6.0,4.0
263,CHEMBL74257,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)[C@@H]1N2C,active,351.45,3.3443000000000023,1.0,4.0,6.721246399047171
264,CHEMBL307721,C=CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3N(C)[C@@H]12,active,301.39000000000004,2.3301000000000007,1.0,4.0,7.494850021680094
265,CHEMBL308503,CN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3N(C)[C@@H]12,inactive,317.43300000000005,2.9426000000000014,1.0,4.0,4.494850021680094
266,CHEMBL308043,CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,289.37899999999996,2.1161000000000003,0.0,4.0,6.508638306165727
267,CHEMBL74926,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.443697499232712
268,CHEMBL340542,COc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1,inactive,450.5380000000002,5.196800000000005,0.0,5.0,4.154901959985743
269,CHEMBL128894,O=C1CCN(Cc2ccccc2)C/C1=C\c1cccn1C(=O)c1ccccc1,inactive,370.4520000000001,4.035000000000004,0.0,4.0,4.522878745280337
270,CHEMBL340866,O=C1/C(=C/c2ccc[nH]2)CN(Cc2ccccc2)C/C1=C\c1ccc[nH]1,inactive,343.43,3.894700000000002,2.0,2.0,4.7447274948966935
271,CHEMBL337002,N#Cc1ccc(C(=O)n2cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c3ccccc32)cc1,inactive,445.5220000000002,5.059880000000004,0.0,5.0,4.698970004336019
272,CHEMBL422971,O=C1/C(=C/c2cc[nH]c2)CN(Cc2ccccc2)C/C1=C\c1cc[nH]c1,intermediate,343.43,3.894700000000002,2.0,2.0,5.221848749616356
273,CHEMBL340854,O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccc(OCc3ccccc3)cc12,inactive,422.5280000000002,5.605300000000005,1.0,3.0,4.6020599913279625
274,CHEMBL340599,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12,inactive,454.9570000000001,5.841600000000005,0.0,4.0,4.301029995663981
275,CHEMBL128292,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12,inactive,465.5090000000002,5.0964000000000045,0.0,6.0,4.301029995663981
276,CHEMBL348318,CN1CCC(C2Cc3ccccc3C2=O)CC1,intermediate,229.32299999999995,2.383400000000001,0.0,2.0,5.481486060122113
277,CHEMBL263322,CN1CCC(CCCC2Cc3ccccc3C2=O)CC1,active,271.40400000000005,3.5537000000000027,0.0,2.0,8.823908740944319
278,CHEMBL340216,COc1ccc2[nH]cc(/C=C3\CN(Cc4ccccc4)CCC3=O)c2c1,intermediate,346.4300000000001,4.034900000000003,1.0,3.0,5.221848749616356
279,CHEMBL131286,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccc(F)cc2)c2ccccc12,inactive,438.5020000000001,5.327300000000005,0.0,4.0,4.221848749616356
280,CHEMBL131318,COc1ccc2c(c1)c(/C=C1\CN(Cc3ccccc3)CCC1=O)cn2C(=O)c1ccccc1,inactive,450.53800000000024,5.196800000000004,0.0,5.0,4.096910013008056
281,CHEMBL340929,CC(C)(C)OC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21,inactive,416.5210000000002,5.282900000000005,0.0,5.0,4.522878745280337
282,CHEMBL156157,CN1CCN(CC2Cc3ccccc3C2=O)CC1,active,244.33799999999997,1.289,0.0,3.0,7.026872146400302
283,CHEMBL129684,CC(=O)n1cc(/C=C2\CN(Cc3ccccc3)CCC2=O)c2ccccc21,inactive,358.4410000000001,4.159800000000003,0.0,4.0,4.958607314841775
284,CHEMBL155121,CC1CCN(Cc2cccc3ccccc23)CC1,active,239.36199999999997,4.071700000000003,0.0,1.0,6.657577319177793
285,CHEMBL153865,CN1CCC(C[C@@H]2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,8.275724130399212
286,CHEMBL157410,CN1CCC(CC2=Cc3ccccc3C2)CC1,intermediate,227.35099999999997,3.3580000000000023,0.0,1.0,5.356547323513812
287,CHEMBL155945,CN1CCC(CC/C=C2\Cc3ccccc3C2=O)CC1,active,269.388,3.4738000000000024,0.0,2.0,9.086186147616283
288,CHEMBL158232,CC1CCN(Cc2ccccc2)CC1,active,189.30199999999996,2.9185000000000016,0.0,1.0,8.275724130399212
289,CHEMBL340409,O=C1CCN(Cc2ccccc2)C/C1=C\c1ccc[nH]1,inactive,266.344,2.873100000000001,1.0,2.0,4.958607314841775
290,CHEMBL335329,O=C1CCN(Cc2ccccc2)C/C1=C\c1ccn(C(=O)c2ccccc2)c1,inactive,370.4520000000001,4.035000000000004,0.0,4.0,4.522878745280337
291,CHEMBL155768,CC1CCN(C(=O)c2ccccc2)CC1,inactive,203.28499999999997,2.558700000000001,0.0,1.0,5.0
292,CHEMBL130831,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(C(=O)c2ccccc2)c2ccccc12,inactive,420.5120000000001,5.188200000000005,0.0,4.0,4.154901959985743
293,CHEMBL155746,CN1CCC(/C=C/C=C2\Cc3ccccc3C2=O)CC1,active,267.37199999999996,3.2498000000000022,0.0,2.0,8.522878745280337
294,CHEMBL347354,CC1CCN(Cc2ccccc2[N+](=O)[O-])CC1,active,234.29899999999995,2.8267000000000007,0.0,3.0,6.795880017344075
295,CHEMBL130738,Cc1[nH]c(C)c(/C=C2\CN(Cc3ccccc3)CCC2=O)c1C=O,inactive,322.4080000000001,3.3024400000000025,1.0,3.0,4.522878745280337
296,CHEMBL158174,Cc1ccccc1CN1CCC(C)CC1,active,203.32899999999995,3.2269200000000016,0.0,1.0,8.0
297,CHEMBL345241,CC1CCN(CC2CCCCC2)CC1,active,195.34999999999994,3.298600000000002,0.0,1.0,8.050609993355087
298,CHEMBL156763,CC1CCN(CC2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,6.318758762624412
299,CHEMBL343237,CC1CCN(CCc2ccccc2)CC1,active,203.32899999999998,2.961000000000001,0.0,1.0,6.7447274948966935
300,CHEMBL345905,CN1CCC(C[C@H]2Cc3ccccc3C2=O)CC1,active,243.34999999999997,2.773500000000001,0.0,2.0,8.113509274827518
301,CHEMBL128172,O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccccc12,intermediate,316.40400000000005,4.026300000000003,1.0,2.0,5.096910013008056
302,CHEMBL157017,CN1CCC(=C2Cc3ccccc3C2=O)CC1,intermediate,227.30699999999996,2.4476000000000004,0.0,2.0,5.920818753952375
303,CHEMBL155128,CC1CCN(Cc2ccc3ccccc3c2)CC1,intermediate,239.36199999999997,4.071700000000003,0.0,1.0,5.5376020021010435
304,CHEMBL345847,CN1CCC(CCN2C(=O)c3ccccc3C2=O)CC1,active,272.34800000000007,2.0145,0.0,3.0,9.045757490560675
305,CHEMBL158252,CN1CCC(CCC2C(=O)Nc3ccccc3C2=O)CC1,active,286.3750000000001,2.5596000000000005,1.0,3.0,8.3767507096021
306,CHEMBL156874,CN1CCC(/C=C2\Cc3ccccc3C2=O)CC1,active,241.33399999999997,2.693600000000001,0.0,2.0,8.075720713938118
307,CHEMBL341251,O=C1CCN(Cc2ccccc2)C/C1=C\c1cc[nH]c1,intermediate,266.344,2.873100000000001,1.0,2.0,5.221848749616356
308,CHEMBL445124,O=C1CCN(Cc2ccccc2)C/C1=C\c1cn(Cc2ccccc2)c2ccccc12,inactive,406.5290000000001,5.548000000000005,0.0,3.0,4.0
309,CHEMBL92142,c1ccc(CN2CCC(CCc3nccc4ccccc34)CC2)cc1,active,330.47500000000014,5.079600000000005,0.0,2.0,6.657992070982661
310,CHEMBL553187,CN(CCCCCNc1ccc(-c2ccccc2)nn1)Cc1ccccc1.Cl,active,360.5050000000001,4.857800000000004,1.0,4.0,6.031517051446065
311,CHEMBL130956,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,351.45000000000005,3.9750200000000024,1.0,4.0,6.853871964321762
312,CHEMBL93936,c1ccc(CN2CCC(CCc3noc4cc(N5CCOCC5)ccc34)CC2)cc1,active,405.54200000000026,4.509200000000004,0.0,5.0,9.097018600202498
313,CHEMBL335167,CCc1cccc(CC)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,intermediate,393.5310000000002,4.791400000000004,1.0,4.0,5.823908740944319
314,CHEMBL92629,c1ccc(CN2CCC(CNc3noc4ccccc34)CC2)cc1,active,321.42400000000015,4.151900000000003,1.0,4.0,6.49499933607313
315,CHEMBL130270,CC(C)c1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,379.50400000000013,4.7900000000000045,1.0,4.0,7.823908740944319
316,CHEMBL340867,Cc1cccc(C)c1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,365.47700000000015,4.283440000000003,1.0,4.0,6.105130343254747
317,CHEMBL330004,Brc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,399.33200000000005,5.435100000000005,0.0,3.0,7.301029995663981
318,CHEMBL93123,O=C(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1,active,439.55900000000014,5.924900000000005,1.0,4.0,8.027010773144651
319,CHEMBL420625,Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,335.45100000000014,4.254800000000004,1.0,4.0,7.698970004336019
320,CHEMBL92460,c1ccc(CN2CCC(CCc3noc4ccccc34)CC2)cc1,active,320.4360000000001,4.6726000000000045,0.0,3.0,7.26003230324049
321,CHEMBL340391,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,365.47700000000015,4.229000000000004,1.0,4.0,8.0
322,CHEMBL92955,O=S(=O)(Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1)c1ccccc1,active,475.61400000000015,5.473400000000005,1.0,5.0,7.853871964321762
323,CHEMBL131210,Cc1cc(C)cc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,365.47700000000015,4.283440000000003,1.0,4.0,7.107905397309519
324,CHEMBL126939,C(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12,active,318.42,4.753200000000004,0.0,3.0,6.678008252452735
325,CHEMBL329531,c1ccc(CN2CCC(CCc3ncnc4ccccc34)CC2)cc1,active,331.46300000000014,4.474600000000004,0.0,3.0,6.467997690417565
326,CHEMBL418955,COc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,350.4620000000001,4.681200000000004,0.0,4.0,8.08097423541264
327,CHEMBL92663,NC(=O)c1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,363.46100000000007,3.771500000000003,1.0,4.0,8.056011124926227
328,CHEMBL131598,Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,351.4500000000001,3.9750200000000033,1.0,4.0,7.552841968657781
329,CHEMBL543711,Cl.c1ccc(-c2ccc(NCCCCCN3CCc4ccccc4C3)nn2)cc1,inactive,372.51599999999996,4.784100000000003,1.0,4.0,4.327902142064283
330,CHEMBL335962,Cc1cccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1C,active,365.47700000000015,4.283440000000004,1.0,4.0,7.638272163982407
331,CHEMBL131825,CN(C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C)c1ccccc1,active,351.45000000000005,3.6909000000000027,0.0,4.0,6.161150909262744
332,CHEMBL93619,COc1cccc2c(CCC3CCN(Cc4ccccc4)CC3)noc12,active,350.4620000000001,4.681200000000004,0.0,4.0,8.14898639317633
333,CHEMBL134251,CNC(=O)Oc1cc2c(cc1C)N(C)[C@H]1N(C)CC[C@@]21C,inactive,289.3790000000001,2.08232,1.0,4.0,5.0
334,CHEMBL337675,Cc1ccc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c1,active,365.47700000000015,4.283440000000003,1.0,4.0,7.585026652029182
335,CHEMBL94186,COc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1,active,350.46200000000005,4.681200000000005,0.0,4.0,8.143029566517507
336,CHEMBL92463,Oc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,336.4350000000001,4.378200000000004,1.0,4.0,7.585026652029182
337,CHEMBL335220,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1,active,365.4770000000001,4.283440000000003,1.0,4.0,7.853871964321762
338,CHEMBL130363,Cc1cc(C)c(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)c(C)c1,intermediate,379.50400000000013,4.591860000000004,1.0,4.0,5.886056647693163
339,CHEMBL92958,c1ccc(CN2CCC(CCc3n[nH]c4ccccc34)CC2)cc1,active,319.4520000000001,4.407700000000004,1.0,2.0,6.9209997476961505
340,CHEMBL130672,Cc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1C,active,365.4770000000001,4.283440000000003,1.0,4.0,7.508638306165727
341,CHEMBL94059,c1ccc(CN2CCC(COc3noc4ccccc34)CC2)cc1,intermediate,322.40800000000013,4.118800000000004,0.0,4.0,5.588000032061663
342,CHEMBL132531,Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C,active,351.45000000000016,3.9750200000000033,1.0,4.0,6.585026652029182
343,CHEMBL132285,CN(C)Cc1cc2c(cc1OC(=O)Nc1ccccc1)[C@]1(C)CCN(C)[C@@H]1N2C,intermediate,394.5190000000002,3.728200000000003,1.0,5.0,5.6020599913279625
344,CHEMBL433379,Cc1ccc2onc(CCC3CCN(Cc4ccccc4)CC3)c2c1,active,334.4630000000001,4.981020000000005,0.0,3.0,8.108016769148033
345,CHEMBL129837,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.119186407719209
346,CHEMBL328102,c1ccc(CN2CCC(CCc3nsc4ccccc34)CC2)cc1,active,336.50400000000013,5.141100000000005,0.0,3.0,7.010016541698601
347,CHEMBL130458,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,active,351.4500000000001,3.9750200000000033,1.0,4.0,8.0
348,CHEMBL92775,N#Cc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,345.44600000000014,4.544280000000004,0.0,4.0,6.995979726746758
349,CHEMBL92736,CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1,active,377.48800000000006,4.631000000000004,1.0,4.0,8.552997101533837
350,CHEMBL91291,Cc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C,active,348.4900000000002,5.289440000000005,0.0,3.0,8.237021509132257
351,CHEMBL413765,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)[C@@H]1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,7.698970004336019
352,CHEMBL359198,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(CC)[C@H]1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,6.632644078973981
353,CHEMBL609671,CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,317.433,2.9442000000000013,1.0,4.0,6.818156412055227
354,CHEMBL609672,CC(C)NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,inactive,303.406,2.552500000000001,1.0,4.0,4.455931955649724
355,CHEMBL612098,CCN(CC)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,inactive,317.433,2.896300000000001,0.0,4.0,4.3979400086720375
356,CHEMBL612099,CN(C(=O)NCc1ccccc1)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,intermediate,408.50200000000024,3.3961000000000023,1.0,5.0,5.200659450546418
357,CHEMBL612100,CN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3N(C)C12,active,351.45000000000005,3.3443000000000023,1.0,4.0,6.337242168318426
358,CHEMBL539109,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C.COS(=O)(=O)[O-],active,290.38699999999994,1.9185,1.0,3.0,7.468521082957745
359,CHEMBL609409,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccc(Cl)cc4)ccc3N(C)C12,intermediate,371.8680000000001,4.320000000000003,1.0,4.0,5.7447274948966935
360,CHEMBL609149,CN(C)C(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,289.37899999999996,2.1161000000000003,0.0,4.0,6.013228265733755
361,CHEMBL609150,CCCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,373.54100000000017,4.5046000000000035,1.0,4.0,6.958607314841775
362,CHEMBL140020,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,active,406.6140000000001,5.3269000000000055,0.0,1.0,8.096910013008056
363,CHEMBL609668,COc1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1,intermediate,367.4490000000001,3.675200000000002,1.0,5.0,5.769551078621726
364,CHEMBL542467,CNC(=O)Oc1cccc(CN(C)CCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,530.6650000000003,6.905900000000008,1.0,6.0,7.931814138253839
365,CHEMBL540833,CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(=O)c4ccccc4oc3c1)CC2.Cl,active,458.5140000000002,4.491600000000004,1.0,6.0,7.906578314837765
366,CHEMBL127465,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCN2CCOCC2)c1,active,629.798,6.608300000000006,1.0,8.0,7.562249437179612
367,CHEMBL340427,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,446.5030000000001,4.565300000000004,1.0,6.0,9.522878745280337
368,CHEMBL544592,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(C(=O)c3ccccc3)cc2)c1.Cl,active,432.52000000000004,4.536700000000004,1.0,5.0,8.267606240177031
369,CHEMBL124933,CNC(=O)Oc1cccc(CN(C)CCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,488.5840000000002,5.735600000000006,1.0,6.0,8.853871964321762
370,CHEMBL542220,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccccc3c2)c1.Cl,active,378.472,4.458900000000003,1.0,4.0,7.083019952679618
371,CHEMBL127857,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCCCN2CCOCC2)c1,active,643.8249999999999,6.998400000000007,1.0,8.0,7.533132379645891
372,CHEMBL557405,CNC(=O)Oc1cccc(CN(C)CCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,516.6380000000003,6.515800000000008,1.0,6.0,8.167491087293763
373,CHEMBL340228,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCN2CCOCC2)c1,active,601.7440000000001,5.828100000000005,1.0,8.0,7.675717544702307
374,CHEMBL544126,CNC(=O)Oc1cccc(CN(C)CCCOc2cccc(Cc3ccccc3)c2)c1.Cl,active,418.53700000000003,4.896500000000005,1.0,4.0,7.607303046740334
375,CHEMBL543655,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,502.6110000000002,6.125700000000006,1.0,6.0,9.494850021680094
376,CHEMBL124156,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc(-c3ccccc3)cc2)c1,active,404.51,4.972700000000005,1.0,4.0,7.262807357295262
377,CHEMBL340171,CN(CCCOc1ccc2c(=O)c3ccccc3oc2c1)Cc1cccc(OC(=O)NCCCCCCCN2CCOCC2)c1,active,615.7710000000001,6.218200000000006,1.0,8.0,7.581698708680254
378,CHEMBL539045,CNC(=O)Oc1cccc(CN(C)CCCOc2ccccc2)c1.Cl,active,328.4119999999999,3.3057000000000016,1.0,4.0,7.099086932262331
379,CHEMBL553803,CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,456.49800000000016,4.178600000000004,1.0,6.0,6.6777807052660805
380,CHEMBL544823,CNC(=O)Oc1cccc(CN(C)CCCCCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl,active,544.6920000000003,7.296000000000008,1.0,6.0,7.661543506395395
381,CHEMBL99581,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C=O,active,289.335,1.3005,1.0,4.0,6.411728293157671
382,CHEMBL174228,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C)Cc1ccccc1C,active,663.0480000000002,9.025640000000005,0.0,4.0,7.250031916490597
383,CHEMBL173935,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,active,733.9540000000004,10.004799999999998,0.0,2.0,7.709965388637482
384,CHEMBL176521,CC[N+](C)(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC,active,781.2240000000002,10.272399999999998,0.0,4.0,8.090016305060155
385,CHEMBL319541,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12,active,413.52100000000013,5.2370000000000045,1.0,4.0,6.610302451793614
386,CHEMBL79012,COc1ccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2ccc(OC)cc2)cc1,intermediate,666.9920000000004,7.64580000000001,0.0,6.0,5.2399999527072705
387,CHEMBL99655,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(Cc3ccccc3)C12,inactive,413.52100000000013,5.2370000000000045,1.0,4.0,4.949891037082132
388,CHEMBL317162,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2Cc1ccccc1,intermediate,351.45000000000005,3.3443000000000023,1.0,4.0,5.545536267248862
389,CHEMBL143055,CCN(CCCCCC(=O)N(CCCCCCCCN(C(=O)CCCCCN(CC)Cc1ccccc1OC)C(C)C)C(C)C)Cc1ccccc1OC,active,751.1540000000001,9.983199999999998,0.0,6.0,7.739928612014925
390,CHEMBL609977,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-].[I-].[I-],active,755.0580000000004,8.514400000000006,0.0,6.0,7.910094888560602
391,CHEMBL174710,COc1ccccc1CN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc1ccccc1OC)C(C)C)C(C)C,active,723.1000000000003,9.203000000000005,0.0,6.0,7.140021558357979
392,CHEMBL176773,COc1cccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2cccc(OC)c2)c1,active,666.9920000000004,7.645800000000009,0.0,6.0,6.170001911302621
393,CHEMBL174046,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F,active,801.0580000000007,10.735599999999994,0.0,2.0,7.9299621333922445
394,CHEMBL176308,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1[N+](=O)[O-])Cc1ccccc1[N+](=O)[O-],active,724.9880000000003,8.22520000000001,0.0,8.0,6.0999990348465305
395,CHEMBL137059,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1)Cc1ccccc1,active,665.0640000000005,8.698000000000006,0.0,2.0,7.430041181903406
396,CHEMBL263785,CCCOc1ccccc1C[N+](C)(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OCCC,active,781.2239999999997,10.275599999999999,0.0,4.0,7.7599502278873524
397,CHEMBL173607,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1C)Cc1ccccc1C,active,693.1180000000004,9.314840000000002,0.0,2.0,7.779891911959945
398,CHEMBL368075,CCCOc1ccccc1CN(CC)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OCCC,active,751.1539999999998,9.9864,0.0,6.0,7.470056598341331
399,CHEMBL100366,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C=O)C12,active,351.40600000000006,3.193200000000002,1.0,4.0,6.10768273927752
400,CHEMBL173136,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F,intermediate,770.9880000000005,10.446399999999997,0.0,4.0,5.3400001801593495
401,CHEMBL173309,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,695.0460000000003,8.426000000000007,0.0,6.0,7.730020323354676
402,CHEMBL175047,CCN(CCCCCCOCCCCCCCCOCCCCCCN(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,640.9940000000003,9.542400000000002,0.0,6.0,6.69000807121882
403,CHEMBL176585,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1)Cc1ccccc1,active,634.9940000000004,8.408800000000008,0.0,4.0,7.309981219211305
404,CHEMBL99414,CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)C1N2,intermediate,261.32499999999993,1.7496,2.0,4.0,5.658862361259036
405,CHEMBL177052,CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,active,703.8840000000002,9.715600000000002,0.0,4.0,6.950007143079858
406,CHEMBL172442,CC[N+](C)(CCCCCCOCCCCCCCCOCCCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,671.0640000000003,9.831600000000002,0.0,4.0,7.110026361596004
407,CHEMBL173018,CC[N+](C)(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCC[N+](C)(CC)Cc1ccccc1OC)Cc1ccccc1OC,active,725.1160000000004,8.715200000000006,0.0,4.0,7.92009553233328
408,CHEMBL99284,CN1CC[C@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3NC12,intermediate,323.396,3.6423000000000014,2.0,4.0,5.247605791594637
409,CHEMBL59730,Nc1c2c(nc3cc(Cl)ccc13)-c1ccccc1C2,intermediate,266.73100000000005,4.041600000000002,1.0,2.0,5.180000294489514
410,CHEMBL59782,CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2,active,330.9030000000002,6.1493000000000055,1.0,2.0,7.886056647693163
411,CHEMBL25629,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(=O)C21,inactive,455.5070000000002,2.1921999999999997,3.0,8.0,4.455931955649724
412,CHEMBL94546,CN1C(=O)Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc21.CS(=O)(=O)O,active,389.49900000000014,4.191500000000003,0.0,4.0,9.318758762624412
413,CHEMBL293842,COc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2,intermediate,262.312,3.3968000000000007,1.0,3.0,5.369999510099088
414,CHEMBL12324,CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CC[N+](C)(C)[C@H]21,intermediate,277.34399999999994,1.9346,1.0,3.0,5.740000204918113
415,CHEMBL62085,Cc1ccc2nc3c(c(N)c2c1)CCCC3,intermediate,212.29599999999994,3.004220000000002,1.0,2.0,5.0915149811213505
416,CHEMBL61929,COc1cc2nc3c(c(N)c2cc1OC)CCCC3,intermediate,258.32099999999997,2.713000000000001,1.0,4.0,5.2839966563652006
417,CHEMBL294745,Nc1ccc2c(N)c3c(nc2c1)-c1ccccc1C3,inactive,247.30100000000002,2.9704000000000015,2.0,3.0,4.539999925177879
418,CHEMBL59977,Nc1c2c(nc3ccc([N+](=O)[O-])cc13)CCCC2,intermediate,243.2659999999999,2.604000000000001,1.0,4.0,5.522878745280337
419,CHEMBL60308,Nc1ccc2nc3c(c(N)c2c1)Cc1ccccc1-3,intermediate,247.301,2.9704000000000015,2.0,3.0,5.229999745811777
420,CHEMBL61561,CCCCCCCNc1c2c(nc3cc(F)ccc13)CCCC2,active,314.4480000000002,5.635000000000005,1.0,2.0,7.346787486224656
421,CHEMBL11514,CNC(=O)Oc1ccc2c(c1)[C@@H]1[C@@H](CCN1C)CO2,inactive,262.30899999999997,1.79,1.0,4.0,4.790000026071145
422,CHEMBL329012,O=C(O)/C=C\C(=O)O.O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,375.47200000000015,4.167200000000003,1.0,4.0,9.481486060122112
423,CHEMBL60119,Cc1ccc2c(N)c3c(nc2c1)CCCC3,active,212.29599999999996,3.004220000000002,1.0,2.0,7.0
424,CHEMBL61221,CCCCCCCNc1c2c(nc3cc(C)ccc13)CCCC2,active,310.4850000000002,5.804320000000006,1.0,2.0,6.886056647693163
425,CHEMBL294525,CCCCCCCNc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2,active,341.4550000000002,5.404100000000005,1.0,4.0,6.5376020021010435
426,CHEMBL274107,CNC(=O)Oc1cccc2c1OC[C@@H]1CCN(C)[C@H]21,active,262.3089999999999,1.79,1.0,4.0,7.6399749108106025
427,CHEMBL24457,COc1cccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)c1,inactive,484.54500000000024,2.8058000000000005,3.0,8.0,4.031517051446065
428,CHEMBL268481,CN1CC[C@H]2COc3c(O)cccc3[C@H]21,inactive,205.257,1.7773999999999996,1.0,3.0,4.399999967876858
429,CHEMBL25524,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccn4)oc(=O)c3C(=O)C21,inactive,455.5070000000002,2.1921999999999997,3.0,8.0,3.9956786262173574
430,CHEMBL292121,Nc1c2c(nc3ccccc13)-c1ccc(F)cc1C2,active,250.27599999999995,3.527300000000001,1.0,2.0,6.359995853468939
431,CHEMBL61849,CCCCCCCNc1c2c(nc3ccc(C)cc13)CCCC2,active,310.4850000000002,5.804320000000005,1.0,2.0,6.4089353929735005
432,CHEMBL278342,COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1,active,466.53000000000026,3.4364000000000026,2.0,7.0,7.585026652029182
433,CHEMBL25149,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccc(Cl)nc4)oc(=O)c3C(=O)C21,inactive,489.9520000000002,2.845600000000001,3.0,8.0,4.096910013008056
434,CHEMBL94217,CC(=O)Nc1ccc2c(CCC3CCN(Cc4ccccc4)CC3)noc2c1.O=C(O)/C=C/C(=O)O,active,377.48800000000006,4.631000000000004,1.0,4.0,8.55284196865778
435,CHEMBL64815,Cc1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3,intermediate,302.42100000000016,5.034120000000003,1.0,2.0,5.431798275933005
436,CHEMBL328468,O=C1Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc2N1,active,375.4720000000001,4.167200000000003,1.0,4.0,9.022276394711152
437,CHEMBL59844,Cc1ccc2c(c1)-c1nc3ccccc3c(N)c1C2,intermediate,246.313,3.696620000000001,1.0,2.0,5.3400001801593495
438,CHEMBL302842,COc1ccc2c(N)c3c(nc2c1)CCCC3,active,228.29499999999996,2.7044000000000006,1.0,3.0,6.455931955649724
439,CHEMBL2113719,O=C(CCCCCCC(=O)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21)NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21,intermediate,686.9820000000001,7.59140000000001,2.0,6.0,5.010000098195094
440,CHEMBL329231,O=C1CCc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,389.49900000000014,4.557300000000004,1.0,4.0,9.244125144327509
441,CHEMBL292122,Cc1cccc2c1Cc1c-2nc2ccccc2c1N,intermediate,246.31300000000002,3.696620000000002,1.0,2.0,5.410000161858408
442,CHEMBL58122,Nc1c2c(nc3cc([N+](=O)[O-])ccc13)-c1ccccc1C2,inactive,277.2830000000001,3.296400000000001,1.0,4.0,4.169999984192581
443,CHEMBL283509,COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC,active,496.5560000000003,3.445000000000002,2.0,8.0,9.0
444,CHEMBL24686,COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC,active,526.5820000000003,3.4536000000000024,2.0,9.0,8.096910013008056
445,CHEMBL95020,O=C1Cc2c(ccc3c(CCC4CCN(Cc5ccccc5)CC4)noc23)N1,active,375.47200000000004,4.167200000000003,1.0,4.0,8.443697499232712
446,CHEMBL61533,Nc1c2c(nc3cc(F)ccc13)CCCC2,active,216.25899999999996,2.834900000000001,1.0,2.0,7.060480747381382
447,CHEMBL24844,COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1OC,inactive,514.5710000000003,2.814400000000001,3.0,9.0,4.236572006437063
448,CHEMBL61486,Nc1ccc2nc3c(c(N)c2c1)CCCC3,intermediate,213.28399999999993,2.2780000000000005,2.0,3.0,5.42021640338319
449,CHEMBL292480,COc1ccc2c(c1)Cc1c-2nc2ccccc2c1N,intermediate,262.312,3.3968000000000007,1.0,3.0,5.190000154058473
450,CHEMBL61715,Nc1c2c(nc3cc([N+](=O)[O-])ccc13)CCCC2,active,243.26599999999993,2.604000000000001,1.0,4.0,7.552841968657781
451,CHEMBL11833,CNC(=O)Oc1ccc2c(c1)OC[C@@H]1CCN(C)[C@H]21,intermediate,262.3089999999999,1.79,1.0,4.0,5.710001024518514
452,CHEMBL24519,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccncc4)oc(=O)c3C(=O)C21,intermediate,455.5070000000002,2.1921999999999997,3.0,8.0,5.102372908709558
453,CHEMBL64615,COc1cccc2c1Cc1c-2nc2ccccc2c1N,intermediate,262.312,3.3968000000000007,1.0,3.0,5.779999190713337
454,CHEMBL61986,CCCCCCCNc1c2c(nc3cc(OC)ccc13)CCCC2,active,326.4840000000002,5.504500000000005,1.0,3.0,6.337242168318426
455,CHEMBL61850,Nc1c2c(nc3cc(Br)ccc13)CCCC2,active,277.165,3.4583000000000013,1.0,2.0,7.180456064458132
456,CHEMBL24416,COc1ccc(-c2cc3c(c(=O)o2)C(=O)C2[C@@]4(C)CC[C@H](O)[C@@](C)(CO)C4C[C@H](O)[C@@]2(C)O3)cc1,inactive,484.54500000000024,2.8058000000000005,3.0,8.0,4.154901959985743
457,CHEMBL293896,Nc1c2c(nc3ccccc13)-c1ccc(Cl)cc1C2,intermediate,266.731,4.041600000000002,1.0,2.0,5.269999835325842
458,CHEMBL59628,Clc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,active,322.83900000000017,5.379100000000004,1.0,2.0,6.769551078621726
459,CHEMBL304447,Nc1c2c(nc3cc(F)ccc13)-c1ccccc1C2,intermediate,250.276,3.527300000000001,1.0,2.0,5.920001601921648
460,CHEMBL61930,Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2,active,267.159,4.002600000000001,1.0,2.0,6.327902142064283
461,CHEMBL418643,O=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3,intermediate,333.3910000000002,4.633900000000003,1.0,4.0,5.795880017344075
462,CHEMBL277665,C[C@]12CC[C@H](O)[C@@](C)(CO)C1C[C@H](O)[C@@]1(C)Oc3cc(-c4ccccc4)oc(=O)c3C(=O)C21,inactive,454.5190000000002,2.797200000000001,3.0,7.0,4.00436480540245
463,CHEMBL64465,Cc1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,active,302.4210000000002,5.034120000000004,1.0,2.0,6.1249387366083
464,CHEMBL61506,O=[N+]([O-])c1ccc2c(NCc3ccccc3)c3c(nc2c1)CCCC3,intermediate,333.3910000000002,4.633900000000003,1.0,4.0,5.318758762624412
465,CHEMBL357551,CN(C)c1ccc(CC(=O)NCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,439.6880000000002,5.310300000000005,2.0,3.0,4.0
466,CHEMBL153934,CN(C)c1ccc(CC(=O)NCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,467.7420000000003,6.090500000000007,2.0,3.0,4.0
467,CHEMBL157336,CN(C)c1ccc(CC(=O)NCCCCCCCCCCCCNC23CC4CC(CC(C4)C2)C3)cc1,inactive,495.7960000000004,6.870700000000008,2.0,3.0,4.0
468,CHEMBL139571,CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)[C@@H]2[C@H](C)[C@@H]2C)cc1,inactive,494.63600000000025,3.6827000000000023,1.0,4.0,4.0
469,CHEMBL344656,CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3c2nc3ccccc3s2)cc1,inactive,531.6820000000002,5.068400000000005,1.0,5.0,4.0
470,CHEMBL332760,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)[C@@H]2N3C)cc1.O=C(O)C(O)C(O)C(=O)O,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.119186407719209
471,CHEMBL348216,C#CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,208.24099999999999,0.1165000000000001,1.0,4.0,4.924453038607469
472,CHEMBL150156,C#CCCCC[n+]1cn(C)c(/C=N/O)n1.[Cl-],inactive,207.25700000000003,0.31919999999999954,1.0,4.0,4.204119982655925
473,CHEMBL333580,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1,inactive,395.50300000000016,4.721600000000004,1.0,5.0,5.0
474,CHEMBL146319,CC#CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5065999999999999,1.0,4.0,3.8416375079047502
475,CHEMBL659,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,active,287.35900000000004,1.8503,1.0,4.0,6.096910013008056
476,CHEMBL147465,C#CCCOC[n+]1ccn(C)c1C.[Cl-],inactive,179.24299999999997,0.6184199999999997,0.0,2.0,4.568636235841013
477,CHEMBL357987,CC#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,236.29500000000002,0.8966999999999998,1.0,4.0,3.7569619513137056
478,CHEMBL151507,C#CCCCC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,206.269,0.9242000000000001,1.0,3.0,5.070581074285707
479,CHEMBL338975,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)c1ccccc1O,active,275.352,1.7739,1.0,4.0,7.552841968657781
480,CHEMBL150212,C#CCCOC[n+]1ccc(/C=N/O)cc1.[Cl-],inactive,205.23700000000002,0.7796000000000001,1.0,3.0,4.015472686656207
481,CHEMBL148832,C#CCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,194.214,-0.2720000000000004,1.0,4.0,4.661543506395395
482,CHEMBL355986,C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-],inactive,250.32199999999997,1.3360999999999998,1.0,4.0,3.469800301796918
483,CHEMBL356000,C#CC1CCCCC1OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,262.333,1.2867999999999997,1.0,4.0,4.692503962086787
484,CHEMBL423397,C#CCCCC[n+]1ccn(COC)c1/C=N/O.[Cl-],inactive,236.295,0.9911000000000001,1.0,4.0,3.7328282715969863
485,CHEMBL149026,C#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,208.24099999999999,0.11809999999999993,1.0,4.0,4.838631997765025
486,CHEMBL636,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,intermediate,250.34199999999998,2.7597000000000014,0.0,3.0,5.3819519032879075
487,CHEMBL357981,C#CC(C)C(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,236.29500000000002,0.7525999999999999,1.0,4.0,4.896196279044043
488,CHEMBL347749,CC#CCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5081999999999998,1.0,4.0,4.114638779968488
489,CHEMBL346399,C#CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.26800000000003,0.5081999999999998,1.0,4.0,4.554395796726403
490,CHEMBL124054,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,367.4490000000001,3.906620000000003,1.0,5.0,6.756961951313706
491,CHEMBL557400,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CC[N@@+](C)([O-])[C@@H]2N3C)cc1.Cl,inactive,395.50300000000016,4.802600000000004,1.0,4.0,5.0
492,CHEMBL359312,C#CCC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,222.26800000000003,0.5065999999999999,1.0,4.0,5.059483515067432
493,CHEMBL123248,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,291.35099999999994,1.7055,1.0,5.0,6.823908740944319
494,CHEMBL556186,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,367.4490000000001,3.9876200000000033,1.0,4.0,6.7447274948966935
495,CHEMBL147517,C#CC(C)(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,222.268,0.5065999999999999,1.0,4.0,4.616184634019569
496,CHEMBL538109,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,381.47600000000017,4.241600000000004,1.0,4.0,6.903089986991944
497,CHEMBL120279,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O,active,351.4500000000001,3.9750200000000033,1.0,4.0,8.0
498,CHEMBL538852,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N@@+](C)([O-])[C@@H]1N2C.Cl,active,291.35099999999994,1.7865,1.0,4.0,7.0
499,CHEMBL344736,C#CC(CC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,222.26800000000003,0.5065999999999999,1.0,4.0,5.1073489661227
500,CHEMBL149017,C#CCCCC[n+]1ccccc1/C=N/O.[Cl-],inactive,203.26500000000001,1.5856999999999999,1.0,2.0,4.211124884224583
501,CHEMBL149542,C#CCC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,250.32200000000003,1.2867999999999997,1.0,4.0,5.283162276700476
502,CHEMBL123249,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12.O=C(O)C(O)C(O)C(=O)O,active,337.42300000000006,3.6666000000000025,1.0,4.0,7.619788758288394
503,CHEMBL122834,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.O=C(O)C(O)C(O)C(=O)O,active,365.47700000000015,4.229000000000004,1.0,4.0,8.0
504,CHEMBL121810,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)O[C@@H]1N2C,active,381.47600000000017,4.160600000000003,1.0,5.0,7.187086643357144
505,CHEMBL149084,C#CCCCC[n+]1ccn(C(C)(C)C)c1/C=N/O.[Cl-],inactive,248.35,2.1422000000000003,1.0,3.0,4.115771230367396
506,CHEMBL145928,C#CC(CCC)OC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,236.29500000000004,0.8966999999999998,1.0,4.0,5.082494490447453
507,CHEMBL150164,C#CCCCC[n+]1ccc(/C=N/O)cc1.[Cl-],inactive,203.26500000000001,1.5856999999999999,1.0,2.0,3.515700160653214
508,CHEMBL147025,C#CC1(OC[n+]2ccn(C)c2/C=N/O)CCCC1.[Cl-],inactive,248.30599999999995,1.0407999999999993,1.0,4.0,4.616184634019569
509,CHEMBL123831,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@H]2O1,active,353.4220000000001,3.598200000000002,1.0,5.0,6.886056647693163
510,CHEMBL538853,CN1c2ccc(OC(=O)Nc3ccccc3)cc2[C@]2(C)CC[N@@+](C)([O-])[C@H]12.Cl,active,353.42200000000014,3.6792000000000025,1.0,4.0,6.698970004336019
511,CHEMBL96246,C(=C\C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12,active,318.42,4.753200000000004,0.0,3.0,6.6777807052660805
512,CHEMBL93241,c1ccc(CN2CCC(CCCc3noc4ccccc34)CC2)cc1,active,334.4630000000001,5.062700000000005,0.0,3.0,6.045757490560675
513,CHEMBL328715,c1ccc(CN2CCC(CCNc3noc4ccccc34)CC2)cc1,active,335.45100000000014,4.542000000000003,1.0,4.0,6.0915149811213505
514,CHEMBL2448609,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2.Cc1ccc(C(=O)OC(C(=O)O)C(OC(=O)c2ccc(C)cc2)C(=O)O)cc1.O,active,386.3560000000001,2.2236400000000005,2.0,6.0,7.2076083105017466
515,CHEMBL34222,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,344.4990000000002,4.263300000000004,1.0,3.0,7.698970004336019
516,CHEMBL416586,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,358.52600000000024,4.653400000000004,1.0,3.0,7.443697499232712
517,CHEMBL32964,CCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,302.41800000000006,3.0930000000000017,1.0,3.0,6.812479279163537
518,CHEMBL288549,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1C2,active,420.59700000000026,5.833700000000006,1.0,3.0,6.295849483160201
519,CHEMBL34002,CCN1CC[C@@]2(C)c3cc(OC(=O)NC(C)(C)C)ccc3CC12,inactive,316.44500000000005,3.4815000000000023,1.0,3.0,4.903541888282547
520,CHEMBL33098,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2,active,358.52600000000024,4.869400000000004,1.0,3.0,6.201349354554731
521,CHEMBL284938,CCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2,active,330.47200000000015,3.8732000000000033,1.0,3.0,7.113509274827518
522,CHEMBL32966,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1C2,active,344.4990000000002,4.263300000000003,1.0,3.0,6.943095148663527
523,CHEMBL33173,CCN1CC[C@@]2(C)c3cc(OC(=O)N[C@@H](C)c4ccccc4)ccc3CC12,intermediate,364.4890000000001,4.444200000000004,1.0,3.0,5.876148359032914
524,CHEMBL287691,CCN1CC[C@H]2c3cc(OC(=O)NC)ccc3CC21,active,260.337,2.1387,1.0,3.0,6.5968794788241825
525,CHEMBL32543,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2,active,344.4990000000002,4.479300000000004,1.0,3.0,6.285670240254767
526,CHEMBL286690,CCN1CC[C@@]2(C)c3cc(OC(=O)NCc4ccccc4)ccc3CC12,active,350.46200000000005,3.883200000000003,1.0,3.0,7.161150909262744
527,CHEMBL33727,CCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,intermediate,302.41800000000006,3.309000000000002,1.0,3.0,5.96818772866963
528,CHEMBL32453,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,active,344.4990000000002,4.479300000000004,1.0,3.0,6.419075024324381
529,CHEMBL62373,CCCN1CCCC(c2cccc(OC(=O)NC(C)C)c2)C1,inactive,304.4340000000001,3.772800000000003,1.0,3.0,5.0
530,CHEMBL33161,CCN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3CC12,active,336.43500000000006,4.205500000000003,1.0,3.0,6.7544873321858505
531,CHEMBL32452,CCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CC)C1C2,active,316.44500000000005,3.483100000000002,1.0,3.0,7.045757490560675
532,CHEMBL33642,CCCCCCCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCC)C1C2,active,372.5530000000003,5.043500000000004,1.0,3.0,7.031517051446065
533,CHEMBL284369,CCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,active,330.47200000000015,4.0892000000000035,1.0,3.0,6.681936665037238
534,CHEMBL284519,CCN1CC[C@@]2(C)c3cc(OC(=O)NC)ccc3CC12,active,274.36400000000003,2.3128,1.0,3.0,7.42021640338319
535,CHEMBL32653,CCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CC)C1C2,intermediate,288.391,2.9189000000000016,1.0,3.0,5.659159450187668
536,CHEMBL1127,Nc1c2c(nc3ccccc13)CC(O)CC2,active,214.26799999999994,1.6665999999999999,2.0,3.0,6.205511953340831
537,CHEMBL318026,Nc1c2c(nc3ccccc13)CCC(O)C2,intermediate,214.26799999999994,1.6665999999999999,2.0,3.0,5.79317412396815
538,CHEMBL319451,Nc1c2c(nc3ccccc13)C(O)CCC2,active,214.26799999999994,2.1867,2.0,3.0,6.283162276700476
539,CHEMBL324975,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)CNCCCCCC1=O,intermediate,713.0199999999999,8.415600000000007,2.0,6.0,5.849999245077862
540,CHEMBL325505,CCCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCN(C)Cc1ccc(-c2ccc(CN(C)CCCCCC(=O)NCc3ccccc3OC)cc2)cc1,inactive,833.2149999999999,11.450999999999992,1.0,6.0,3.9800000199290153
541,CHEMBL326308,CCCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCNCc1ccc(-c2ccc(-c3ccc(CNCCCCCC(=O)NCc4ccccc4OC)cc3)cc2)cc1,inactive,881.2589999999999,12.433599999999988,3.0,6.0,4.800000052738446
542,CHEMBL327100,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2ccc(cc2)-c2ccc(cc2)CNCCCCCC1=O,intermediate,789.1179999999998,10.0826,2.0,6.0,5.470000200122707
543,CHEMBL323655,COc1ccccc1CN(CCCCCCCCN(Cc1ccccc1OC)C(=O)CCCCCN)C(=O)CCCCCN,inactive,610.8839999999999,6.440000000000006,2.0,6.0,4.480000028175458
544,CHEMBL110045,COc1ccccc1CN1CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(Cc2ccccc2OC)Cc2ccc(cc2)-c2ccc(cc2)C1,inactive,817.1720000000001,10.766999999999996,0.0,6.0,4.2699999970646445
545,CHEMBL325740,COc1ccccc1CN1CCCCCCCCN(Cc2ccccc2OC)C(=O)CCCCCNCc2cccc(c2)Cc2cccc(c2)CNCCCCCC1=O,intermediate,803.1449999999998,10.0064,2.0,6.0,5.210000001311122
546,CHEMBL357843,CC(OC[n+]1ccn(C)c1/C=N/O)C1CCCCC1.[Cl-],inactive,266.36499999999995,2.0635999999999997,1.0,4.0,4.585026652029182
547,CHEMBL346605,Cc1ccc(F)cc1,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
548,CHEMBL338492,CC(=O)Oc1ccc(C)c([N+](C)(C)C)c1,intermediate,208.28099999999998,2.11702,0.0,2.0,5.272999914895602
549,CHEMBL288316,CC(C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,198.246,0.5031999999999999,1.0,4.0,4.309803919971486
550,CHEMBL45005,Cc1ccccc1C,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
551,CHEMBL31561,Cc1ccc(C)cc1,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
552,CHEMBL138072,CCC(=O)Oc1cc([N+](C)(C)C)ccc1C,intermediate,222.308,2.5071200000000005,0.0,2.0,5.4239997682525205
553,CHEMBL136870,COc1ccc(C)c([N+](C)(C)C)c1,inactive,180.271,2.2003199999999996,0.0,1.0,3.461999999164308
554,CHEMBL139330,CC(=O)Oc1cc([N+](C)(C)C)ccc1C,active,208.281,2.11702,0.0,2.0,6.1810025663760735
555,CHEMBL289890,COC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,170.192,-0.27540000000000003,1.0,4.0,3.8728952016351923
556,CHEMBL538352,Cn1cc[n+](COC[n+]2ccccc2/C=N/O)c1/C=N/O.[Cl-].[Cl-],inactive,291.31100000000004,-0.15189999999999937,2.0,6.0,4.42021640338319
557,CHEMBL152826,COc1cc2c(c(OC)c1)C(=O)C(C)C2,active,206.24099999999999,2.0787,0.0,3.0,6.42021640338319
558,CHEMBL286727,Cc1cccc(C)c1,intermediate,106.16799999999999,2.30344,0.0,0.0,5.309803919971486
559,CHEMBL140403,C=CCCC[N+](C)(C)C,inactive,128.23899999999998,1.6588,0.0,0.0,2.9470000017962272
560,CHEMBL347023,COc1ccc2c(c1)C(=O)C(C)C2,active,176.21499999999997,2.0701,0.0,2.0,6.42021640338319
561,CHEMBL139908,CCCC(=O)SCC[N+](C)(C)C,inactive,190.332,1.7525,0.0,2.0,3.9000000040686618
562,CHEMBL153848,COc1cc2c(cc1OC(C)C)CC(C)C2=O,active,234.29499999999996,2.8573000000000013,0.0,3.0,6.42021640338319
563,CHEMBL147213,CC(CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,254.354,1.9195,1.0,4.0,4.488116639021126
564,CHEMBL358323,COC[n+]1c(/C=N/O)n(C)c2ccccc21.[Cl-],inactive,220.25199999999998,0.8777999999999999,1.0,4.0,3.703334809738469
565,CHEMBL136145,C[N+](C)(C)CCS,inactive,120.241,0.6224000000000001,1.0,1.0,3.3569999954922864
566,CHEMBL273904,COc1ccc(C)cc1OC,intermediate,152.19299999999998,2.01222,0.0,2.0,5.309803919971486
567,CHEMBL137561,Cc1ccc(O)cc1[N+](C)(C)C,intermediate,166.244,1.89732,1.0,1.0,5.548999996143563
568,CHEMBL138988,COc1cc([N+](C)(C)C)ccc1C,inactive,180.27100000000002,2.2003200000000005,0.0,1.0,3.911999999739359
569,CHEMBL136526,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)(C)C1N2C,active,290.38699999999994,1.9185,1.0,3.0,7.469032318428085
570,CHEMBL32768,CCCCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],intermediate,268.38100000000003,2.4553000000000003,1.0,4.0,5.022276394711152
571,CHEMBL145971,Cn1cc[n+](COCC2CCCc3ccccc32)c1/C=N/O.[Cl-],inactive,300.382,2.2148999999999996,1.0,4.0,4.251811972993799
572,CHEMBL352247,Cc1cccc2c1CC(C)C2=O,active,160.21599999999998,2.3699200000000005,0.0,1.0,6.42021640338319
573,CHEMBL334938,C[N+]1(C)CCO[C@@](O)(c2ccc(C#N)cc2)C1,inactive,233.291,0.8099799999999999,1.0,3.0,1.9360000000581392
574,CHEMBL146158,Cn1cc[n+](COC[n+]2ccn(C)c2/C=N/O)c1/C=N/O,intermediate,294.31500000000005,-0.8133999999999968,2.0,7.0,5.107905397309519
575,CHEMBL345698,Cc1cccc(F)c1,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
576,CHEMBL341956,C[N+](C)(C)CCCl,inactive,122.619,0.9314,0.0,0.0,2.622000000529848
577,CHEMBL58521,Cc1ccc(N)cc1,intermediate,107.156,1.5772199999999998,1.0,1.0,5.309803919971486
578,CHEMBL156710,COc1cc(C)cc(OC)c1OC,intermediate,182.21899999999997,2.0208199999999996,0.0,3.0,5.309803919971486
579,CHEMBL337142,C[N+](C)(C)CCCCI,inactive,242.124,1.9078000000000002,0.0,0.0,3.326999996677582
580,CHEMBL136294,CCC(=O)Oc1cccc([N+](C)(C)C)c1,intermediate,208.28099999999998,2.1986999999999997,0.0,2.0,5.22400020846642
581,CHEMBL34000,Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O.[Cl-],inactive,274.344,1.7275999999999994,1.0,4.0,4.673664139071248
582,CHEMBL347667,COc1cc2c(cc1O)C(=O)C(C)C2,active,192.21399999999997,1.7757,1.0,3.0,6.42021640338319
583,CHEMBL154155,COc1ccc(C)cc1,intermediate,122.16699999999997,2.0036199999999997,0.0,1.0,5.309803919971486
584,CHEMBL135086,C=CCC[N+](C)(C)C,inactive,114.21199999999997,1.2687,0.0,0.0,3.072000002122498
585,CHEMBL422695,CC1Cc2cc3c(cc2C1=O)OCO3,active,190.19799999999995,1.7901999999999996,0.0,3.0,6.42021640338319
586,CHEMBL155191,CC1Cc2ccccc2C1=O,active,146.18899999999996,2.0615,0.0,1.0,6.42021640338319
587,CHEMBL352215,Cc1ccccc1F,intermediate,110.131,2.1341200000000002,0.0,0.0,5.309803919971486
588,CHEMBL342370,CC(=O)Nc1ccc([C@@]2(O)C[N+](C)(C)CCO2)cc1,inactive,265.3329999999999,0.8966999999999996,2.0,3.0,2.683999999746373
589,CHEMBL136229,CCCCCC[N+](C)(C)C,inactive,144.28199999999998,2.2729,0.0,0.0,3.0880000007225594
590,CHEMBL137226,CC(=O)Nc1cccc([N+](C)(C)C)c1,inactive,193.26999999999995,1.8417,1.0,1.0,3.0
591,CHEMBL136669,CCC(=O)Oc1ccc(C)c([N+](C)(C)C)c1,inactive,222.30799999999996,2.5071200000000005,0.0,2.0,4.161000002416256
592,CHEMBL539108,O/N=C\c1cccc[n+]1COCCOC[n+]1ccccc1/C=N/O.[Cl-].[Cl-],inactive,332.35999999999996,0.5261999999999993,2.0,6.0,3.469032318428085
593,CHEMBL422338,COc1cccc2c1CC(C)C2=O,active,176.21499999999997,2.0701,0.0,2.0,6.42021640338319
594,CHEMBL350916,COc1ccc2c(c1OC)C(=O)C(C)C2,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
595,CHEMBL125278,NC(=O)O,inactive,61.040000000000006,-0.37690000000000007,2.0,1.0,4.173925197299174
596,CHEMBL136916,CC(=O)CCC[N+](C)(C)C,inactive,144.238,1.0618,0.0,1.0,4.072000007248565
597,CHEMBL344196,C[N+](C)(C)CCCCCBr,inactive,209.15099999999998,2.2578000000000005,0.0,0.0,3.2719999995100837
598,CHEMBL136719,CC(=O)Oc1cccc([N+](C)(C)C)c1C,inactive,208.28099999999995,2.11702,0.0,2.0,4.3889999854632515
599,CHEMBL136670,CCC(=O)Oc1cccc([N+](C)(C)C)c1C,inactive,222.30799999999996,2.5071200000000005,0.0,2.0,3.1230000021524136
600,CHEMBL416772,CCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,212.273,0.8949,1.0,4.0,4.560667306169737
601,CHEMBL156487,COc1cc2c(cc1O)CC(C)C2=O,active,192.21399999999997,1.7757,1.0,3.0,6.42021640338319
602,CHEMBL342903,C[C@@]1(O)C[N+](C)(C)CCO1,inactive,146.20999999999998,-0.19850000000000012,1.0,2.0,2.7619999998029403
603,CHEMBL134914,CCOCC[N+](C)(C)C,inactive,132.227,0.7291000000000001,0.0,1.0,2.9359999985589917
604,CHEMBL342902,CCCC(=O)OCC[N+](C)(C)C,inactive,174.26399999999998,1.0359,0.0,2.0,3.6399999910458836
605,CHEMBL335108,COc1cccc([N+](C)(C)C)c1C,inactive,180.271,2.2003199999999996,0.0,1.0,3.6219999968922534
606,CHEMBL359412,Cn1cc[n+](COCC2CCCCC2)c1/C=N/O.[Cl-],inactive,252.33799999999994,1.6750999999999994,1.0,4.0,4.376750709602099
607,CHEMBL423419,COc1ccc(OC)c2c1CC(C)C2=O,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
608,CHEMBL9113,Cc1ccccc1,intermediate,92.14099999999999,1.99502,0.0,0.0,5.309803919971486
609,CHEMBL155320,Cc1ccc([N+](=O)[O-])cc1,intermediate,137.138,1.90322,0.0,2.0,5.309803919971486
610,CHEMBL33332,Cn1cc[n+](COCc2cccc3ccccc23)c1/C=N/O.[Cl-],intermediate,296.35,2.4482,1.0,4.0,5.42021640338319
611,CHEMBL155499,CC1Cc2ccc(F)cc2C1=O,active,164.17899999999997,2.2005999999999997,0.0,1.0,6.42021640338319
612,CHEMBL16645,Cc1ccc(O)cc1,intermediate,108.13999999999999,1.7006199999999998,1.0,1.0,5.309803919971486
613,CHEMBL920,C[N+](C)(C)CCO,inactive,104.17299999999999,-0.3150999999999999,1.0,1.0,2.521000000603387
614,CHEMBL136568,CCSCC[N+](C)(C)C,inactive,148.29500000000002,1.4457,0.0,1.0,2.8210000011975964
615,CHEMBL344924,C[N+](C)(C)CCCCBr,inactive,195.124,1.8677,0.0,0.0,3.22399999751502
616,CHEMBL343319,Cc1c(O)cccc1[N+](C)(C)C,inactive,166.24399999999997,1.89732,1.0,1.0,3.8500000137195762
617,CHEMBL298312,Cc1cccc(O)c1,intermediate,108.13999999999999,1.7006199999999998,1.0,1.0,5.309803919971486
618,CHEMBL423352,CC(C)(C)[C@@]1(O)C[N+](C)(C)CCO1,inactive,188.29099999999994,0.8276999999999999,1.0,2.0,2.430999999745263
619,CHEMBL32585,CC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-],inactive,240.32699999999997,1.5293999999999996,1.0,4.0,4.939302159646388
620,CHEMBL149427,Cn1c(/C=N/O)[n+](C)c2ccccc21.[Cl-],inactive,190.226,0.8108999999999995,1.0,3.0,3.910094888560602
621,CHEMBL135503,C=CC[N+](C)(C)C,inactive,100.18499999999999,0.8785999999999999,0.0,0.0,2.5350000005956224
622,CHEMBL137560,Cc1ccc([N+](C)(C)C)cc1O,intermediate,166.24400000000003,1.8973200000000001,1.0,1.0,5.506999488779331
623,CHEMBL147968,CCCCCCOC[n+]1ccn(C)c1/C=N/O.[Cl-],inactive,240.32700000000003,1.6750999999999998,1.0,4.0,4.6020599913279625
624,CHEMBL284692,Cn1cc[n+](COCc2ccccc2)c1/C=N/O.[Cl-],inactive,246.29000000000005,1.2949999999999997,1.0,4.0,4.251811972993799
625,CHEMBL440185,COc1cc2c(c(OC)c1OC)C(=O)C(C)C2,active,236.26699999999997,2.0873,0.0,4.0,6.42021640338319
626,CHEMBL345031,C[N+]1(C)CCO[C@H](O)C1,inactive,132.18299999999996,-0.5886000000000002,1.0,2.0,2.753999999115533
627,CHEMBL609719,C[N+]1(C)CCO[C@@](O)(c2ccc([N+](=O)[O-])cc2)C1.[Cl-],inactive,253.278,0.8465,1.0,4.0,2.290999999609832
628,CHEMBL136148,COc1cccc([N+](C)(C)C)c1,inactive,166.244,1.8919,0.0,1.0,3.22399999751502
629,CHEMBL33101,Cn1cc[n+](COCC(C)(C)C)c1/C=N/O.[Cl-],intermediate,226.3,1.1408999999999996,1.0,4.0,5.075720713938118
630,CHEMBL154848,COc1cc2c(cc1OC)C(=O)C(C)C2,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
631,CHEMBL335439,C[N+]1(C)CCO[C@@](O)(c2ccc(Cl)cc2)C1,inactive,242.726,1.5917,1.0,2.0,2.090000000087678
632,CHEMBL344864,C[N+]1(C)CCO[C@@](O)(C(F)(F)F)C1,inactive,200.17999999999995,0.3438999999999998,1.0,2.0,2.4170000003594185
633,CHEMBL343344,CC(=O)Oc1cccc([N+](C)(C)C)c1,intermediate,194.25399999999996,1.8086,0.0,2.0,5.520999426926838
634,CHEMBL422459,C[N+](C)(C)c1cccc(O)c1,active,152.21699999999998,1.5889,1.0,1.0,6.01199876052422
635,CHEMBL147793,Cc1n(C)cc[n+]1COC(C)C(C)(C)C.[Cl-],inactive,211.32899999999998,2.0297199999999997,0.0,2.0,4.481486060122113
636,CHEMBL349791,COc1cccc(C)c1,intermediate,122.16699999999997,2.0036199999999997,0.0,1.0,5.309803919971486
637,CHEMBL139259,C[N+]1(C)CCO[C@@](O)(c2ccc(N)cc2)C1,inactive,223.296,0.5204999999999996,2.0,3.0,3.1610000024162557
638,CHEMBL158242,CCOc1cc2c(cc1OCC)C(=O)C(C)C2,active,234.29499999999993,2.858900000000001,0.0,3.0,6.42021640338319
639,CHEMBL157327,Cc1ccc2c(c1)C(=O)C(C)C2,active,160.21599999999998,2.3699200000000005,0.0,1.0,6.42021640338319
640,CHEMBL114059,Cc1cccc([N+](=O)[O-])c1,intermediate,137.138,1.90322,0.0,2.0,5.309803919971486
641,CHEMBL139684,C[N+](C)(C)CCCBr,inactive,181.09699999999998,1.4776,0.0,0.0,4.056000008315555
642,CHEMBL609718,C[N+](C)(C)c1cccc([N+](=O)[O-])c1.[Cl-],inactive,181.21499999999995,1.7915,0.0,2.0,3.2019999991794243
643,CHEMBL1626784,C[N+](C)(C)c1cccc(N)c1,inactive,151.23299999999995,1.4655,1.0,1.0,3.717000009205801
644,CHEMBL149230,CCC(OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C.[Cl-],inactive,254.35399999999998,1.9194999999999995,1.0,4.0,4.619788758288394
645,CHEMBL155371,COc1ccc2c(c1OC)CC(C)C2=O,active,206.24099999999996,2.0787,0.0,3.0,6.42021640338319
646,CHEMBL1128,CC[N+](C)(C)c1cccc(O)c1.[Cl-],active,166.24399999999997,1.9790000000000003,1.0,1.0,6.698970004336019
647,CHEMBL309131,O/N=C/c1nc(-c2cccc3ccccc23)no1,inactive,239.234,2.6979000000000006,1.0,5.0,3.0
648,CHEMBL102637,CCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,192.30399999999997,1.5823,0.0,3.0,2.0
649,CHEMBL103959,CCc1ccc(SC(=O)OCC[N+](C)(C)C)cc1.[Cl-],inactive,268.40199999999993,3.183900000000002,0.0,3.0,3.3010299956639813
650,CHEMBL435763,O/N=C/c1nc(-c2ccccc2)no1,inactive,189.174,1.5446999999999997,1.0,5.0,3.0
651,CHEMBL54577,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)C2N3C)cc1,inactive,469.62900000000025,6.402900000000008,1.0,4.0,4.522878745280337
652,CHEMBL322628,CC(C)CCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999996,2.608500000000001,0.0,3.0,4.301029995663981
653,CHEMBL54420,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3C)cc1,active,365.4770000000001,4.4478000000000035,2.0,4.0,6.489454989793388
654,CHEMBL300143,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,351.4500000000001,3.9750200000000033,1.0,4.0,7.987162775294828
655,CHEMBL102077,CCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,248.41199999999995,3.1427000000000023,0.0,3.0,4.096910013008056
656,CHEMBL293720,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3Cc2ccccc2)cc1,inactive,455.6020000000002,6.3604000000000065,1.0,4.0,4.886056647693163
657,CHEMBL304820,O/N=C/c1nc(-c2cccs2)no1,inactive,195.203,1.6061999999999996,1.0,6.0,3.4436974992327127
658,CHEMBL102078,CCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,220.35799999999995,2.3625000000000007,0.0,3.0,3.3010299956639813
659,CHEMBL318749,C[N+](C)(C)CCOC(=O)Sc1ccccc1.[Cl-],inactive,240.348,2.621500000000001,0.0,3.0,3.0
660,CHEMBL103153,CCc1ccccc1SC(=O)OCC[N+](C)(C)C.[Cl-],inactive,268.40199999999993,3.183900000000002,0.0,3.0,4.301029995663981
661,CHEMBL311849,C[n+]1c(/C=N/O)cccc1CCO[n+]1ccc(C(N)=O)cc1.[Cl-].[Cl-],inactive,302.334,-0.6230999999999982,2.0,4.0,3.0
662,CHEMBL69059,CCN(CC)CC/N=C(\NO)c1nc(-c2ccccc2)no1,inactive,303.36600000000004,1.8037999999999998,2.0,6.0,3.585026652029182
663,CHEMBL54470,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCNC2N3)cc1,active,351.45000000000005,4.423500000000002,3.0,4.0,6.958607314841775
664,CHEMBL19557,CCN(CC)CCS/C(=N\O)c1nc(C)no1,inactive,258.34700000000004,1.58882,1.0,7.0,4.045757490560675
665,CHEMBL101482,CCC(C)CSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999996,2.608500000000001,0.0,3.0,3.0
666,CHEMBL71740,CCCCCCCCc1noc(/C(=N/O)SCCN(CC)CC)n1,active,356.5360000000002,4.183400000000003,1.0,7.0,6.0
667,CHEMBL2079593,Cc1noc(/C=N\O)n1,inactive,127.103,0.18612,1.0,5.0,3.0
668,CHEMBL278826,Cc1noc(/C=N/O)n1,inactive,127.103,0.18612,1.0,5.0,3.0
669,CHEMBL417915,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3C)cc1,active,379.50400000000013,4.7900000000000045,1.0,4.0,6.120330794367947
670,CHEMBL70182,O/N=C/c1nc(Cc2ccccc2)no1,inactive,203.20100000000002,1.4685,1.0,5.0,3.0
671,CHEMBL20339,CCN(CC)CCS/C(=N\O)c1nc(-c2ccccc2)no1,intermediate,320.41800000000006,2.947400000000001,1.0,7.0,5.221848749616356
672,CHEMBL68953,CC(C)(C)c1noc(/C=N/O)n1,inactive,169.184,1.1752,1.0,5.0,3.0
673,CHEMBL55315,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2,active,337.42300000000006,3.950720000000003,2.0,4.0,7.3979400086720375
674,CHEMBL292695,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(Cc3ccccc3)C1N2Cc1ccccc1,intermediate,503.64600000000024,7.115820000000008,1.0,4.0,5.7544873321858505
675,CHEMBL103890,CCC(C)(C)SC(=O)OCC[N+](C)(C)C.[Cl-],inactive,234.38499999999993,2.7510000000000012,0.0,3.0,4.3979400086720375
676,CHEMBL53623,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2C,active,337.42300000000006,3.6328200000000024,2.0,4.0,7.769551078621726
677,CHEMBL54864,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCNC1N2,active,323.396,3.6085200000000013,3.0,4.0,6.54515513999149
678,CHEMBL102226,CCCCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,262.43899999999996,3.5328000000000026,0.0,3.0,4.301029995663981
679,CHEMBL300808,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(Cc4ccccc4)C2N3Cc2ccccc2)cc1,inactive,531.7000000000003,7.930800000000009,1.0,4.0,4.522878745280337
680,CHEMBL54014,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2Cc1ccccc1,active,427.5480000000002,5.545420000000005,1.0,4.0,7.0
681,CHEMBL294208,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)C2N3)cc1,intermediate,365.4770000000001,4.765700000000004,2.0,4.0,5.694648630553377
682,CHEMBL103873,CCCCCSC(=O)OCC[N+](C)(C)C.[Cl-],active,234.38499999999996,2.752600000000001,0.0,3.0,6.096910013008056
683,CHEMBL65891,CCN(CC)CCS/C(=N\O)c1nc(C(C)(C)C)no1,inactive,300.42800000000005,2.5779000000000005,1.0,7.0,3.408935392973501
684,CHEMBL71994,CCN(CC)CCS/C(=N\O)c1nc(Cc2ccccc2)no1,inactive,334.44500000000005,2.8712000000000018,1.0,7.0,4.522878745280337
685,CHEMBL54956,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(CCc3ccccc3)C1N2C,active,441.5750000000002,5.587920000000006,1.0,4.0,6.259637310505756
686,CHEMBL67397,O/N=C/c1nc(-c2ccncc2)no1,inactive,190.162,0.9396999999999998,1.0,6.0,3.0
687,CHEMBL104891,CCCSC(=O)OCC[N+](C)(C)C.[Cl-],inactive,206.33099999999996,1.9724,0.0,3.0,2.3010299956639813
688,CHEMBL71982,CCCCCCCCc1noc(/C=N/O)n1,inactive,225.292,2.7807000000000004,1.0,5.0,3.0
689,CHEMBL640,CCN(CC)CCNC(=O)c1ccc(N)cc1,active,235.33100000000002,1.3403999999999996,2.0,3.0,6.0
690,CHEMBL163362,c1ccc2c(c1)CN1CCCCC1=N2,intermediate,186.25799999999995,2.716100000000001,0.0,2.0,5.436518914605589
691,CHEMBL165726,Clc1ccc2c(c1)CN1CCCCCC1=N2,active,234.7299999999999,3.7596000000000025,0.0,2.0,6.301029995663981
692,CHEMBL341658,CCC1=CC2Cc3nc4cc(F)ccc4c(N)c3C(C1)C2,active,282.3620000000001,4.342200000000003,1.0,2.0,8.675717544702307
693,CHEMBL208599,CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,9.1249387366083
694,CHEMBL539072,CC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl,active,250.345,3.8130000000000024,1.0,2.0,6.360513510731414
695,CHEMBL349977,Clc1cccc2c1N=C1CCCCCN1C2,intermediate,234.7299999999999,3.7596000000000025,0.0,2.0,5.823908740944319
696,CHEMBL357207,CCC1=CC2Cc3nc4cc(Cl)cc(Cl)c4c(N)c3C(C1)C2,active,333.26200000000017,5.509900000000004,1.0,2.0,8.856985199745905
697,CHEMBL1677,Cl.Nc1c2c(nc3ccccc13)CCCC2,active,198.26899999999992,2.695800000000001,1.0,2.0,6.688246138944246
698,CHEMBL166194,N=c1c2ccc(Cl)cc2nc2n1CCCCC2,intermediate,247.72899999999993,2.895570000000001,1.0,3.0,5.8996294548824375
699,CHEMBL541344,CC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl,active,250.345,3.8130000000000024,1.0,2.0,7.287350298372789
700,CHEMBL165292,O=c1c2ccc(Cl)cc2nc2n1CCCCC2,inactive,248.71299999999994,2.776300000000001,0.0,3.0,4.0
701,CHEMBL162734,c1ccc2c(c1)CN1CCCCCCC1=N2,intermediate,214.31199999999993,3.4963000000000024,0.0,2.0,5.036212172654444
702,CHEMBL140476,CC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2,active,284.7900000000001,4.466400000000003,1.0,2.0,9.10790539730952
703,CHEMBL142491,CCC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2,active,282.3620000000001,4.342200000000003,1.0,2.0,7.530177984021837
704,CHEMBL142816,CCC1=CC2Cc3nc4ccc(Cl)cc4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,6.371611069949688
705,CHEMBL143290,CC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2,active,286.32500000000005,4.091200000000002,1.0,2.0,8.657577319177793
706,CHEMBL161880,Clc1cccc2c1CN1CCCCCC1=N2,intermediate,234.7299999999999,3.7596000000000025,0.0,2.0,5.769551078621726
707,CHEMBL539051,CCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl,active,264.372,4.203100000000003,1.0,2.0,7.422508200162775
708,CHEMBL355821,c1ccc2c(c1)CN1CCCC1=N2,intermediate,172.23099999999997,2.3260000000000005,0.0,2.0,5.429457060118103
709,CHEMBL109869,CC1=CC2Cc3nc4cccc(F)c4c(N)c3C(C1)C2,active,268.33500000000004,3.9521000000000024,1.0,2.0,7.450996737974212
710,CHEMBL143094,CCC1=CC2Cc3nc4cc(C)cc(C)c4c(N)c3C(C1)C2,active,292.42600000000004,4.819940000000003,1.0,2.0,8.304518323509802
711,CHEMBL4524111,CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2,active,268.33500000000004,3.9521000000000024,1.0,2.0,8.339134521996131
712,CHEMBL542497,CCC1=CC2CC(C1)Cc1nc3ccccc3c(N)c12.Cl,active,264.372,4.203100000000003,1.0,2.0,7.114073660198569
713,CHEMBL445130,Clc1ccc2c(c1)N=C1CCCCCN1C2,active,234.7299999999999,3.7596000000000025,0.0,2.0,6.801342913045577
714,CHEMBL166359,c1ccc2c(c1)CN1CCCCCCCC1=N2,inactive,228.3389999999999,3.8864000000000027,0.0,2.0,4.869344650977969
715,CHEMBL350496,S=c1c2ccc(Cl)cc2nc2n1CCCCC2,inactive,264.78099999999995,4.145590000000002,0.0,3.0,4.0
716,CHEMBL139819,CCC1=CC2Cc3nc4cccc(Cl)c4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,7.931814138253839
717,CHEMBL335355,CCC1=CC2Cc3nc4cc(F)cc(F)c4c(N)c3C(C1)C2,active,300.3520000000001,4.481300000000003,1.0,2.0,8.75448733218585
718,CHEMBL165304,c1ccc2c(c1)CN1CCCCCC1=N2,intermediate,200.28499999999994,3.106200000000001,0.0,2.0,5.424812155072339
719,CHEMBL557181,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2,active,365.4730000000002,4.332900000000004,0.0,4.0,7.522878745280337
720,CHEMBL87014,Cc1cc(C(=O)CCC2CC[N+](C)(Cc3ccccc3)CC2)nn1-c1ccccc1,active,402.5620000000001,5.200420000000006,0.0,3.0,7.657577319177793
721,CHEMBL107254,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccc(F)cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,489.5290000000002,5.385600000000005,2.0,9.0,6.167491087293763
722,CHEMBL313231,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCO3)CC1,active,366.4810000000001,4.435000000000004,0.0,3.0,6.619788758288394
723,CHEMBL537908,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1,active,423.5600000000001,6.105000000000007,1.0,3.0,7.481486060122112
724,CHEMBL106418,CCCCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],intermediate,465.57600000000025,5.105000000000004,2.0,9.0,5.920818753952375
725,CHEMBL106932,CC(C)=NNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,450.52100000000024,4.3106000000000035,2.0,10.0,6.356547323513812
726,CHEMBL421601,CN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1,intermediate,333.4320000000001,3.697280000000003,1.0,5.0,5.6777807052660805
727,CHEMBL104355,CN(C)Cc1ccc(CSCCNc2ccc(F)cc2[N+](=O)[O-])o1,active,353.4190000000001,3.7338000000000022,1.0,6.0,6.187086643357144
728,CHEMBL87823,COc1ccc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)ccc2c1,active,402.5580000000001,5.868100000000006,0.0,2.0,7.301029995663981
729,CHEMBL107673,CN(C)Cc1ccc(CSCCNc2cc(NCc3cccnc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,486.55400000000026,4.510000000000003,2.0,10.0,6.508638306165727
730,CHEMBL87344,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCO3)CC1,active,364.5090000000001,4.641200000000004,0.0,2.0,7.769551078621726
731,CHEMBL86835,C[N@+]1(Cc2ccccc2)CC[C@H](CCC(=O)c2ccc3c(c2)CCO3)CC1,active,364.5090000000001,4.641200000000004,0.0,2.0,7.180456064458132
732,CHEMBL75121,COc1cc2cc(-c3ccc(CN(C)Cc4ccccc4)cc3)c(=O)oc2cc1OC,active,415.48900000000015,5.109200000000005,0.0,5.0,7.351639989019068
733,CHEMBL104681,CN(C)Cc1ccc(CSCCNc2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,398.4160000000001,3.642000000000002,1.0,8.0,6.920818753952375
734,CHEMBL107892,CN(C)Cc1ccc(CSCCNc2cc(N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,395.44100000000014,3.0851000000000006,2.0,9.0,7.080921907623926
735,CHEMBL432376,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)n(C)c2cc1OC,active,435.58800000000014,5.215200000000006,0.0,4.0,6.920818753952375
736,CHEMBL321605,CN(C)Cc1ccc(CSCCNc2cc(NN)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,410.4560000000002,2.7885,3.0,10.0,7.119186407719209
737,CHEMBL106782,CCCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,437.52200000000016,4.324800000000003,2.0,9.0,6.585026652029182
738,CHEMBL104334,CN(C)Cc1ccc(CSCCNc2cc(Nc3ncccc3[N+](=O)[O-])c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,517.5240000000002,4.549700000000003,2.0,12.0,6.187086643357144
739,CHEMBL320291,CNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,409.4680000000002,3.5446000000000026,2.0,9.0,6.795880017344075
740,CHEMBL315385,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)NCCCC3)CC1,active,391.5790000000002,5.454500000000005,1.0,2.0,6.301029995663981
741,CHEMBL542543,Cc1nc2ccc(C(=O)CCC3CCN(Cc4ccccc4)CC3)cc2s1.Cl,active,378.54100000000005,5.4798200000000055,0.0,4.0,8.167491087293763
742,CHEMBL85404,COc1ccc2c3c1OC1C[C@@H](O)C=C[C@@]31CC[N+](C)(C)C2,active,302.39400000000006,1.9949000000000001,1.0,3.0,6.301029995663981
743,CHEMBL106082,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,496.54900000000026,5.118180000000005,2.0,10.0,6.200659450546418
744,CHEMBL245079,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,active,256.349,2.0921000000000003,2.0,2.0,7.522878745280337
745,CHEMBL555075,CCn1c(C)nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc21.Cl,active,389.54300000000006,5.2397200000000055,0.0,4.0,8.366531544420413
746,CHEMBL106348,CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-],active,466.56400000000025,3.4764000000000026,2.0,10.0,6.2839966563652006
747,CHEMBL552832,Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccccc1,active,307.437,4.561700000000004,0.0,2.0,6.515700160653214
748,CHEMBL318517,CN(C)Cc1ccc(CSCCNc2cc(NCCCN3CCOCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,522.6280000000005,3.637100000000003,2.0,11.0,6.431798275933005
749,CHEMBL321808,CN(C)Cc1ccc(CSCCNc2nnccc2[N+](=O)[O-])o1,active,337.4050000000001,2.3847000000000005,1.0,8.0,6.327902142064283
750,CHEMBL106936,CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,485.56600000000026,5.115000000000005,2.0,9.0,6.161150909262744
751,CHEMBL327135,CN(C)Cc1ccc(CSCCNc2cc(Oc3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,517.5200000000002,5.203400000000005,1.0,11.0,6.568636235841013
752,CHEMBL75013,O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,active,376.5440000000002,5.309900000000005,1.0,3.0,6.301029995663981
753,CHEMBL314989,COc1cc2c(cc1OC)C(=O)C(CC1CC[N+](C)(Cc3ccccc3)CC1)C2,active,394.5350000000002,4.5057000000000045,0.0,3.0,7.6020599913279625
754,CHEMBL106344,CN(C)Cc1ccc(CSCCNc2cc(NCc3ccccn3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,intermediate,486.55400000000026,4.510000000000003,2.0,10.0,5.886056647693163
755,CHEMBL542297,Cc1nc2cc(C(=O)CCC3CCN(Cc4ccccc4)CC3)ccc2[nH]1.Cl,active,361.48900000000003,4.746420000000004,1.0,3.0,7.920818753952375
756,CHEMBL87273,COc1cc2cc(C(=O)CCC3CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,438.6130000000001,5.938200000000007,0.0,4.0,8.096910013008056
757,CHEMBL86031,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)OCCO3)CC1,active,380.50800000000015,4.4775000000000045,0.0,3.0,7.0
758,CHEMBL316973,CN(C)Cc1ccc(CSCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,380.4260000000001,3.502900000000002,1.0,8.0,6.698970004336019
759,CHEMBL313582,C[N+]1(Cc2ccccc2)CCC(CCC(=O)c2ccc3c(c2)CCCCO3)CC1,active,392.5630000000002,5.4214000000000055,0.0,2.0,6.856985199745905
760,CHEMBL108163,CN(C)Cc1ccc(CSCCNc2cc(Nc3ccccc3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,471.5390000000002,5.246500000000005,2.0,9.0,6.1938200260161125
761,CHEMBL611808,CC1=CC2Cc3nc(O)ccc3C3(C1)C2CCCN3C,inactive,270.376,2.8466000000000014,1.0,3.0,4.0
762,CHEMBL148882,CC(c1cccc(OC(=O)N(C)C)c1)N(C)C,active,236.31499999999997,2.369600000000001,0.0,3.0,7.522878745280337
763,CHEMBL544636,C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.327902142064283
764,CHEMBL544637,CNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,234.29899999999998,1.9537,1.0,3.0,5.97061622231479
765,CHEMBL151369,CCN(C)C(=O)Oc1cccc(CCNC)c1,inactive,236.31499999999997,1.8989999999999998,1.0,3.0,4.684029654543083
766,CHEMBL545103,C#CCNC1CCc2c(OC(=O)N(C)CC)cccc21.Cl,intermediate,272.348,2.347200000000001,1.0,3.0,5.667561540084395
767,CHEMBL553498,C#CCNC1CCc2ccc(OC(=O)NCC)cc21.Cl,inactive,258.32099999999997,2.005,2.0,3.0,4.863279432843593
768,CHEMBL545104,CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,248.32599999999996,2.3438000000000008,1.0,3.0,4.610833915635467
769,CHEMBL544635,C#CCNC1CCc2cccc(OC(=O)N(C)CC)c21.Cl,inactive,272.348,2.3472,1.0,3.0,3.279840696594043
770,CHEMBL554452,CN(C)C(=O)Oc1cccc2c1CCC2N.Cl,active,220.27199999999993,1.693,1.0,3.0,8.045757490560675
771,CHEMBL555506,C#CCN(C)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,272.348,2.2993000000000006,0.0,3.0,4.889410289700751
772,CHEMBL1788255,C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.698970004336019
773,CHEMBL555919,C#CCNC1CCc2cccc(OC(=O)N(C)C)c21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.6020599913279625
774,CHEMBL553599,C#CCNC1CCc2ccc(OC(=O)N(C)Cc3ccccc3)cc21.Cl,intermediate,334.419,3.5275000000000025,1.0,3.0,5.749579997691106
775,CHEMBL1788254,C#CCN(C)[C@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.102372908709558
776,CHEMBL544395,CN(C(=O)Oc1ccc2c(c1)C(N)CC2)C1CCCCC1.Cl,intermediate,288.3910000000001,3.395900000000002,1.0,3.0,5.402304814074488
777,CHEMBL545333,CCN(C)C(=O)Oc1ccc2c(c1)C(NC)CC2.Cl,inactive,248.32599999999996,2.3438,1.0,3.0,4.413412695328245
778,CHEMBL1788299,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.497572880015567
779,CHEMBL151236,CCN(C)C(=O)Oc1cccc(CCN)c1,inactive,222.28799999999995,1.6382999999999999,1.0,3.0,4.449771646944906
780,CHEMBL343673,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCC)c1,inactive,302.41800000000006,3.023200000000002,0.0,3.0,4.480172006224281
781,CHEMBL545801,C#CCNC1CCc2ccc(OC(=O)N(C)c3ccc(OC)cc3)cc21.Cl,active,350.41800000000006,3.5405000000000024,1.0,4.0,6.0655015487564325
782,CHEMBL422860,CN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2,intermediate,234.29899999999992,2.0831,1.0,3.0,5.8297382846050425
783,CHEMBL147527,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CC)c1,inactive,288.391,2.6331000000000007,0.0,3.0,3.630784142589857
784,CHEMBL555773,CCCCCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,active,290.4070000000001,3.643500000000002,1.0,3.0,6.275724130399211
785,CHEMBL542018,CCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl,inactive,220.27199999999993,1.7409000000000001,2.0,3.0,4.752026733638194
786,CHEMBL151387,CN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2,intermediate,234.29899999999992,1.563,1.0,3.0,5.489454989793388
787,CHEMBL357492,CCN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2,inactive,248.32599999999994,1.9530999999999998,1.0,3.0,4.099086932262331
788,CHEMBL545331,C#CCN(C)C1CCc2cccc(OC(=O)N(C)C)c21.Cl,intermediate,272.348,2.2993000000000006,0.0,3.0,5.154901959985743
789,CHEMBL150638,C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1,active,260.337,1.8545000000000003,0.0,3.0,6.070581074285707
790,CHEMBL151923,C#CCNC(C)Cc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2909000000000006,1.0,3.0,4.4698003017969175
791,CHEMBL151922,C#CCNC(C)Cc1cccc(OC(=O)N(C)CCC)c1,inactive,288.391,2.681000000000001,1.0,3.0,4.718966632752273
792,CHEMBL1788297,C#CCN(C)[C@@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,2.9208187539523753
793,CHEMBL151125,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.06198090252379
794,CHEMBL542749,CCN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl,inactive,234.29899999999995,2.0831,1.0,3.0,4.978810700930062
795,CHEMBL544396,CCN(C)C(=O)Oc1cccc2c1CCC2N.Cl,active,234.29899999999995,2.0831,1.0,3.0,7.585026652029182
796,CHEMBL1788306,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,inactive,300.40200000000004,3.1274000000000024,1.0,3.0,4.935542010773082
797,CHEMBL151225,C#CCNC1CCc2ccc(OC(=O)N(C)CC)cc2C1,inactive,286.375,2.2172,1.0,3.0,3.6903698325741012
798,CHEMBL356385,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.51427857351842
799,CHEMBL148771,C#CCC1CCCc2ccc(OC(=O)N(C)CC)cc21,inactive,271.36,3.580300000000002,0.0,2.0,4.280668713016273
800,CHEMBL1788298,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.7447274948966935
801,CHEMBL347503,C#CCNCCc1cccc(OC(=O)N(C)C)c1,active,246.30999999999997,1.5123000000000002,1.0,3.0,6.657577319177793
802,CHEMBL543218,C#CCNC1CCc2ccc(OC(=O)NCCC)cc21.Cl,intermediate,272.34799999999996,2.3951000000000002,2.0,3.0,5.623423042943488
803,CHEMBL542016,C#CCN(C)C1CCc2c(OC(=O)N(C)CC)cccc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,4.826813731587726
804,CHEMBL545566,CCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,inactive,234.29899999999995,2.0831,1.0,3.0,4.721246399047171
805,CHEMBL543217,COc1ccc(N(C)C(=O)Oc2ccc3c(c2)C(N)CC3)cc1.Cl,active,312.3690000000001,3.2764000000000015,1.0,4.0,6.522878745280337
806,CHEMBL146873,C#CCN(C)C(C)Cc1cccc(OC(=O)N(C)C)c1,intermediate,274.364,2.2430000000000003,0.0,3.0,5.785156151952302
807,CHEMBL554179,C#CCNC1CCc2c(OC(=O)N(C)C)cccc21.Cl,active,258.321,1.9571,1.0,3.0,7.275724130399211
808,CHEMBL556147,CNC1CCc2cccc(OC(=O)N(C)C)c21.Cl,active,234.29899999999995,1.9537,1.0,3.0,6.292429823902063
809,CHEMBL544398,CN(C)C(=O)Oc1cccc2c1CCC2N(C)C.Cl,active,248.32599999999994,2.2959000000000005,0.0,3.0,7.886056647693163
810,CHEMBL555641,CN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,active,220.27199999999993,1.693,1.0,3.0,6.119186407719209
811,CHEMBL538071,CN(C)C(=O)Oc1cccc2c1C(N)CC2.Cl,active,220.27199999999993,1.693,1.0,3.0,6.337242168318426
812,CHEMBL541363,C#CCN(C)C1CCc2cccc(OC(=O)N(C)CC)c21.Cl,inactive,286.37500000000006,2.689400000000001,0.0,3.0,3.3575354797578787
813,CHEMBL540352,CCCNC1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,intermediate,276.38,3.1240000000000023,1.0,3.0,5.443697499232712
814,CHEMBL2093015,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.647817481888637
815,CHEMBL347527,CNCCc1cccc(OC(=O)N(C)C)c1,active,222.28799999999995,1.5089000000000001,1.0,3.0,6.552841968657781
816,CHEMBL542265,CCCN(C)C(=O)Oc1ccc2c(c1)C(N)CC2.Cl,intermediate,248.32599999999996,2.4732000000000003,1.0,3.0,5.136677139879544
817,CHEMBL543220,CCCNC(=O)Oc1ccc2c(c1)C(N)CC2.Cl,intermediate,234.29899999999995,2.1310000000000002,2.0,3.0,5.8297382846050425
818,CHEMBL2093014,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,272.34799999999996,2.347200000000001,1.0,3.0,4.45717457304082
819,CHEMBL556161,C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CCC)cc21.Cl,inactive,320.8200000000001,3.3907000000000025,1.0,3.0,4.357535479757878
820,CHEMBL151368,CN(C)CCc1cccc(OC(=O)N(C)C)c1,active,236.31499999999997,1.8511000000000002,0.0,3.0,6.795880017344075
821,CHEMBL2093013,C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,286.375,2.737300000000001,1.0,3.0,4.966576244513051
822,CHEMBL541885,C#CCNC1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,inactive,300.40200000000004,3.1274000000000024,1.0,3.0,4.94692155651658
823,CHEMBL147524,CN(C)C(=O)Oc1cccc(CCN)c1,active,208.26099999999994,1.2482000000000002,1.0,3.0,6.638272163982407
824,CHEMBL147031,C#CCNC(C)Cc1cccc(OC(=O)N(C)CCCC)c1,inactive,302.41800000000006,3.0711000000000013,1.0,3.0,4.913640169325252
825,CHEMBL544166,C#CCN(C)C1CCc2cccc(OC(=O)N(C)CCC)c21.Cl,inactive,300.4020000000001,3.0795000000000012,0.0,3.0,3.0
826,CHEMBL359288,C#CCC1CCCc2ccc(OC(=O)N(C)C)cc21,intermediate,257.333,3.1902000000000017,0.0,2.0,5.404503778174425
827,CHEMBL357953,C#CC(C)NCCc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2909000000000006,1.0,3.0,4.856985199745905
828,CHEMBL539571,C#CCNC1CCc2ccc(OC(=O)N(CC)CCCC)cc21.Cl,inactive,314.4290000000001,3.5175000000000027,1.0,3.0,4.140261433802853
829,CHEMBL450931,C#CCNCCc1cccc(OC(=O)N(C)CCC)c1,inactive,274.364,2.2925000000000004,1.0,3.0,4.8124792791635365
830,CHEMBL358026,C#CCNC(C)Cc1cccc(OC(=O)N(C)C)c1,active,260.337,1.9008,1.0,3.0,6.267606240177032
831,CHEMBL2093017,C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,342.4830000000002,3.9459000000000035,0.0,3.0,5.200659450546418
832,CHEMBL148879,C#CCNC(C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1,intermediate,328.4560000000002,3.6037000000000026,1.0,3.0,5.443697499232712
833,CHEMBL151194,CCCN(C)C(=O)Oc1cccc(CCN)c1,intermediate,236.31499999999997,2.0284,1.0,3.0,5.107905397309519
834,CHEMBL543216,C#CCNC1CCc2ccc(OC(=O)N(C)c3ccccc3)cc21.Cl,active,320.392,3.531900000000003,1.0,3.0,6.259637310505756
835,CHEMBL151388,CCN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2,intermediate,248.32599999999994,2.4732000000000003,1.0,3.0,5.206209615309182
836,CHEMBL554056,C#CCNC1CCc2ccc(OC(=O)N(CC)C3CCCCC3)cc21.Cl,inactive,340.4670000000002,4.050100000000003,1.0,3.0,4.747146969020107
837,CHEMBL544165,C#CCNC1CCc2c(Cl)cc(OC(=O)N(C)CC)cc21.Cl,inactive,306.79300000000006,3.000600000000002,1.0,3.0,4.5934598195660445
838,CHEMBL542981,C#CCNC1CCc2cccc(OC(=O)N(C)CCC)c21.Cl,inactive,286.37500000000006,2.737300000000001,1.0,3.0,4.33913452199613
839,CHEMBL554453,C#CCNC1CCc2ccc(OC(=O)N(C)C)cc21.Cl,intermediate,258.32099999999997,1.9571,1.0,3.0,5.5376020021010435
840,CHEMBL2093019,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl,intermediate,300.40200000000004,3.1274000000000024,1.0,3.0,5.031517051446065
841,CHEMBL545798,C#CCN(C)C1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,300.40200000000004,3.0795000000000012,0.0,3.0,3.0
842,CHEMBL1788296,CCN(C)C(=O)Oc1ccc2c(c1)[C@H](N)CC2.Cl,intermediate,234.29899999999995,2.0831,1.0,3.0,5.211831628858833
843,CHEMBL541620,C#CCNC1CCc2ccc(OC(=S)N(C)CC)cc21.Cl,inactive,288.416,2.512100000000001,1.0,3.0,3.3010299956639813
844,CHEMBL554055,C#CCN(C)C1CCc2ccc(OC(=O)N(C)CC)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,2.886056647693163
845,CHEMBL555592,C#CCNC1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,inactive,286.375,2.737300000000001,1.0,3.0,4.835647144215563
846,CHEMBL556028,C#CCNC1CCc2ccc(OC(=O)N(C)CCCCCC)cc21.Cl,inactive,328.45600000000013,3.907600000000003,1.0,3.0,4.804100347590766
847,CHEMBL147033,C#CCNC1CCc2ccc(OC(=O)N(C)C)cc2C1,intermediate,272.348,1.8271000000000002,1.0,3.0,5.3872161432802645
848,CHEMBL151861,C#CC(C)NCCc1cccc(OC(=O)N(C)C)c1,active,260.337,1.9008,1.0,3.0,6.769551078621726
849,CHEMBL545797,C#CCN(CC)C1CCc2ccc(OC(=O)N(C)C)cc21.Cl,inactive,286.375,2.689400000000001,0.0,3.0,4.747146969020107
850,CHEMBL148760,C#CC(C)NC1CCc2ccc(SC(=O)N(C)C)cc21,intermediate,288.41600000000005,3.0589000000000013,1.0,3.0,5.7447274948966935
851,CHEMBL543215,C#CCNC1CCc2ccc(OC(=O)N(C)C3CCCCC3)cc21.Cl,inactive,326.44000000000017,3.660000000000003,1.0,3.0,4.3851027839668655
852,CHEMBL1788300,C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl,intermediate,286.375,2.737300000000001,1.0,3.0,5.070581074285707
853,CHEMBL545334,C#CCNC1CCc2ccc(OC(=S)N(C)C)cc21.Cl,inactive,274.389,2.122,1.0,3.0,3.3010299956639813
854,CHEMBL542266,CN(C)C(=O)Oc1ccc2c(c1)C(N(C)C)CC2.Cl,intermediate,248.32599999999994,2.2959000000000005,0.0,3.0,5.667561540084395
855,CHEMBL151883,C#CCNCCc1cccc(OC(=O)N(C)CC)c1,inactive,260.33699999999993,1.9024,1.0,3.0,4.519993057042849
856,CHEMBL151559,C#CCN(C)CCc1cccc(OC(=O)N(C)CC)c1,inactive,274.364,2.2446,0.0,3.0,4.779891911959945
857,CHEMBL2093018,C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1,intermediate,344.4990000000002,4.193500000000004,0.0,3.0,5.468521082957745
858,CHEMBL2368067,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1O,inactive,442.6880000000002,4.937300000000006,2.0,3.0,4.519999959791458
859,CHEMBL267649,CN(C)Cc1ccc(CSCc2ccccc2CSCc2ccc(CN(C)C)o2)o1,intermediate,444.6660000000003,5.862600000000007,0.0,6.0,5.045757490560675
860,CHEMBL13426,CN(C)Cc1ccc(CSCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,438.70300000000015,6.112900000000007,0.0,6.0,6.214670164989233
861,CHEMBL418714,CN(C)Cc1ccc(CSCCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,452.7300000000002,6.503000000000008,0.0,6.0,6.327902142064283
862,CHEMBL60380,CCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,302.41800000000006,3.829100000000003,1.0,3.0,6.686132779630847
863,CHEMBL136933,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,450.71100000000035,6.394000000000007,1.0,2.0,4.539999925177879
864,CHEMBL139630,CC(=O)O[C@@H]1C2CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC[C@@H]1NC(=O)C=C(C)C,intermediate,484.72500000000036,5.508100000000005,1.0,4.0,5.280000380871156
865,CHEMBL136611,CN[C@@H](C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC)CC[C@]4(C)[C@H]3CC[C@]12C,inactive,343.5550000000001,5.108400000000005,1.0,2.0,4.079999984911641
866,CHEMBL343780,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O,intermediate,440.67200000000025,5.1455000000000055,1.0,3.0,5.149999867728904
867,CHEMBL64633,CCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1,active,344.4990000000002,4.783400000000004,1.0,3.0,6.876148359032914
868,CHEMBL12473,CN(C)Cc1ccc(CSCc2cccc(CSCc3ccc(CN(C)C)o3)c2)o1,intermediate,444.6660000000002,5.862600000000007,0.0,6.0,5.823908740944319
869,CHEMBL12941,CN(C)Cc1ccc(CSCCNC(=O)CSCc2ccc(CN(C)C)o2)o1,intermediate,425.6200000000002,3.2786000000000017,1.0,7.0,5.6020599913279625
870,CHEMBL12781,CN(C)Cc1ccc(CSCc2ccc(-c3ccc(CSCc4ccc(CN(C)C)o4)cc3)cc2)o1,active,520.7640000000002,7.529600000000008,0.0,6.0,6.7447274948966935
871,CHEMBL60379,CCN1CCC2CC1c1ccc(OC(=O)NC)cc12,active,260.337,2.6588000000000003,1.0,3.0,6.767003889607846
872,CHEMBL268499,CN(C)Cc1ccc(CSCCCCCCSCc2ccc(CN(C)C)o2)o1,active,424.67600000000016,5.7228000000000065,0.0,6.0,6.130768280269024
873,CHEMBL13206,CN(C)Cc1ccc(CSCCN/C=C(/NCCSCc2ccc(CN(C)C)o2)[N+](=O)[O-])o1,active,497.6870000000003,3.417200000000003,2.0,10.0,7.130768280269024
874,CHEMBL418712,CN(C)Cc1ccc(CSCCCCCCCCCSCc2ccc(CN(C)C)o2)o1,active,466.75700000000023,6.893100000000008,0.0,6.0,6.337242168318426
875,CHEMBL413039,CC(=O)O[C@H]1[C@@H](NC(=O)c2ccccc2)[C@@H](O)C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@H]4[C@@H]3CC[C@@H]12,inactive,524.7460000000005,4.906400000000005,2.0,5.0,3.6399999910458836
876,CHEMBL64529,CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1,active,330.47200000000015,4.609300000000004,1.0,3.0,6.844663962534939
877,CHEMBL136135,C/C=C(\C)C(=O)NC1=CC[C@@]2(C)[C@@H](CC[C@H]3C4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O,inactive,440.67200000000025,5.350600000000006,1.0,3.0,4.860000083248981
878,CHEMBL13522,CN(C)Cc1ccc(CSCc2ccc(CN(C)C)o2)o1,inactive,308.44700000000006,3.4292000000000025,0.0,5.0,4.356547323513812
879,CHEMBL13214,CN(C)Cc1ccc(CSCCNC(=O)NCCSCc2ccc(CN(C)C)o2)o1,inactive,454.66200000000026,3.4616000000000025,2.0,7.0,4.318758762624412
880,CHEMBL12937,CN(C)Cc1ccc(CSCCCCSCc2ccc(CN(C)C)o2)o1,active,396.6220000000001,4.942600000000005,0.0,6.0,6.6777807052660805
881,CHEMBL139424,C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O,inactive,442.6880000000003,4.937300000000006,2.0,3.0,4.800000052738446
882,CHEMBL343054,C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O,inactive,500.72400000000033,4.478900000000005,2.0,5.0,4.210000001311122
883,CHEMBL292421,CCCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,344.4990000000002,4.999400000000005,1.0,3.0,6.772113295386326
884,CHEMBL343365,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](NC(=O)c5ccccc5)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,466.7100000000003,5.364800000000005,2.0,3.0,4.110000009303415
885,CHEMBL335133,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C(=O)C(NC(=O)c5ccccc5)=CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,intermediate,462.6780000000003,5.698200000000006,1.0,3.0,5.280000380871156
886,CHEMBL12858,CN(C)Cc1ccc(CSCCNC(=NC#N)NCCSCc2ccc(CN(C)C)o2)o1,active,478.6880000000003,3.1786800000000017,2.0,8.0,6.5376020021010435
887,CHEMBL424100,C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1)C(C)C,intermediate,468.7700000000003,6.944800000000009,0.0,2.0,5.210000001311122
888,CHEMBL13166,CN(C)Cc1ccc(CSCCCCCSCc2ccc(CN(C)C)o2)o1,active,410.64900000000017,5.332700000000005,0.0,6.0,6.045757490560675
889,CHEMBL13122,CN(C)Cc1ccc(CSCCNc2cc(NCCSCc3ccc(CN(C)C)o3)c([N+](=O)[O-])cc2[N+](=O)[O-])o1,active,592.7440000000004,5.502800000000005,2.0,12.0,7.552841968657781
890,CHEMBL137721,CN[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C)=CC[C@@H]32)C1,inactive,358.61400000000015,5.103500000000006,1.0,2.0,4.6899999882307535
891,CHEMBL139685,CN[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1,intermediate,360.6300000000002,5.183400000000005,1.0,2.0,5.210000001311122
892,CHEMBL342245,C/C=C(\C)C(=O)N[C@H]1C(OC(C)=O)C[C@@]2(C)C(CC[C@H]3C4CC=C([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)[C@H]1OC(C)=O,inactive,542.7610000000003,5.049700000000005,1.0,6.0,4.300000029139088
893,CHEMBL275537,CN(C)Cc1ccc(CSCCCSCc2ccc(CN(C)C)o2)o1,active,382.5950000000001,4.552500000000005,0.0,6.0,6.481486060122113
894,CHEMBL409854,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,490.77600000000035,7.135800000000009,0.0,2.0,4.70999991085297
895,CHEMBL12547,CN(C)Cc1ccc(CSCCCCCCCCCCSCc2ccc(CN(C)C)o2)o1,intermediate,480.7840000000003,7.28320000000001,0.0,6.0,5.886056647693163
896,CHEMBL344593,C/C(=C\C(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1)C(C)C,intermediate,470.78600000000034,7.024700000000009,0.0,2.0,5.190000154058473
897,CHEMBL337494,C/C=C(\C)C(=O)N[C@@H]1[C@H](O)C2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O,inactive,458.6870000000003,3.9081000000000032,3.0,4.0,4.480000028175458
898,CHEMBL13308,CN(C)Cc1ccc(CSCCSCc2ccc(CN(C)C)o2)o1,active,368.5680000000001,4.162400000000003,0.0,6.0,6.301029995663981
899,CHEMBL344384,C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C,inactive,372.64100000000013,5.445700000000007,0.0,2.0,4.399999967876858
900,CHEMBL136251,C/C=C(\C)C(=O)N[C@@H]1C=C2CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1,intermediate,424.6730000000003,5.886600000000007,1.0,2.0,5.110000065251387
901,CHEMBL136765,CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,inactive,400.6510000000003,5.362400000000005,0.0,2.0,4.70000006855703
902,CHEMBL140241,CO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@H](C)N(C)C=O)=CC[C@@H]32)C1,inactive,371.5650000000001,4.977200000000005,0.0,2.0,4.3100000171743025
903,CHEMBL137039,C/C=C(\C)C(=O)N[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1=O,intermediate,438.65600000000023,5.065600000000005,1.0,3.0,5.2399999527072705
904,CHEMBL422098,CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1,inactive,388.64000000000016,5.100100000000006,1.0,2.0,4.159999981744464
905,CHEMBL434042,CC(=O)N(C)[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]32)C1,inactive,402.6670000000002,5.442300000000006,0.0,2.0,4.149999990420336
906,CHEMBL136052,CC(=O)N(C)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,inactive,402.66700000000026,5.442300000000006,0.0,2.0,4.300000029139088
907,CHEMBL413549,CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(CC)C2C1,active,330.47200000000015,4.609300000000004,1.0,3.0,6.903089986991944
908,CHEMBL12472,CN(C)Cc1ccc(CSCc2ccc(CSCc3ccc(CN(C)C)o3)cc2)o1,active,444.6660000000002,5.862600000000007,0.0,6.0,6.585026652029182
909,CHEMBL421920,C/C=C(\C)C(=O)N[C@@H]1[C@H](OC(C)=O)[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]([C@H](C)N(C)C)CC[C@@H]34)[C@@]2(C)C[C@@H]1O,inactive,502.74000000000035,4.558800000000005,2.0,5.0,3.739999990121752
910,CHEMBL136317,C[C@H](NC=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C)CC[C@]4(C)[C@H]3CC[C@]12C,intermediate,374.6130000000002,4.710000000000004,1.0,2.0,5.190000154058473
911,CHEMBL302168,CCCCCCCNC(=O)Oc1ccc2c(c1)C1(C)CCN(CC)C2C1,active,358.52600000000024,5.173500000000005,1.0,3.0,6.798602875679548
912,CHEMBL1202417,CN(C)Cc1ccc(CSCC/N=C/NCCSCc2ccc(CN(C)C)o2)o1.Cl,intermediate,438.6630000000002,3.780300000000003,1.0,7.0,5.522878745280337
913,CHEMBL61274,CCCCCCNC(=O)Oc1ccc2c(c1)C1CCN(C)C2C1,active,316.4450000000001,4.219200000000003,1.0,3.0,7.142667503568732
914,CHEMBL136686,CO[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4(C)C([C@H](C)N(C)C)=CC[C@@H]34)[C@@]2(C)C[C@@H]1O,inactive,373.58100000000013,4.421400000000005,1.0,3.0,3.6000000054478725
915,CHEMBL342394,CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)N(C)C)[C@@]4(C)CC[C@@H]32)C1,inactive,359.5980000000002,5.530500000000006,0.0,2.0,4.3700000191416315
916,CHEMBL338755,CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2c(nc3ccccc13)CCCC2,active,507.72600000000045,6.776600000000006,2.0,5.0,9.522878745280337
917,CHEMBL362444,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,262.30899999999997,1.8587,1.0,4.0,7.568636235841013
918,CHEMBL367795,CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,276.33599999999996,2.2488,1.0,4.0,7.086186147616283
919,CHEMBL362049,Cc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CCOC1N2C,active,338.4070000000001,4.059820000000003,1.0,4.0,7.886056647693163
920,CHEMBL178132,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCOC2N3C)cc1,intermediate,366.4610000000001,4.874800000000004,1.0,4.0,5.413412695328245
921,CHEMBL361409,CCNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)C1N2C,active,289.37899999999996,2.1640000000000006,1.0,4.0,7.026872146400302
922,CHEMBL369554,CCNC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2,active,263.29299999999995,2.1914,1.0,4.0,6.443697499232712
923,CHEMBL178770,Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)CCOC1O2,active,325.3640000000001,4.0024200000000025,1.0,4.0,7.638272163982407
924,CHEMBL179320,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)CCOC2O3)cc1,intermediate,353.4180000000001,4.817400000000005,1.0,4.0,5.576754126063192
925,CHEMBL362704,CCNC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2,active,263.29299999999995,2.1914,1.0,4.0,6.080921907623926
926,CHEMBL178294,Cc1ccccc1NC(=O)Oc1ccc2c(c1)C1(C)COC(C1)O2,active,325.3640000000001,4.002420000000003,1.0,4.0,7.251811972993799
927,CHEMBL178792,CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)C2(C)COC(C2)O3)cc1,intermediate,353.4180000000001,4.817400000000005,1.0,4.0,5.366531544420414
928,CHEMBL539624,CCc1ccccc1NC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C.Cl,active,381.47600000000017,4.241600000000004,1.0,4.0,6.903089986991944
929,CHEMBL345124,CC[N+](C)(CC)CCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21.[I-].[I-],inactive,414.5970000000002,4.988400000000004,2.0,2.0,4.490797477668897
930,CHEMBL179455,Nc1ccc2c(c1)c(-c1ccccc1)[n+](CCCNCCCNCCCNc1c3c(nc4ccccc14)CCCC3)c1cc(N)ccc21,active,638.884,7.000500000000006,5.0,6.0,8.809668301829708
931,CHEMBL361165,COc1ccccc1CN(C)CCCN(C)CCCNCCC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,active,605.851,5.944200000000005,3.0,6.0,6.021363051615525
932,CHEMBL535812,CCC1=CC2Cc3nc4ccccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl,active,572.8410000000002,9.912499999999996,2.0,4.0,9.086186147616283
933,CHEMBL359719,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)OC(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,intermediate,484.54500000000036,3.3869000000000025,2.0,8.0,5.6020599913279625
934,CHEMBL183507,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C(=O)[C@@]5(OC)C(=O)O[C@]4(CC[C@@]2(C)O3)C5(C)C)cc1,active,510.5390000000004,2.829900000000001,1.0,9.0,6.638272163982407
935,CHEMBL424984,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)C=CC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,active,466.53000000000026,3.4364000000000026,2.0,7.0,7.045757490560675
936,CHEMBL183813,COc1ccc(-c2cc3c(c(=O)o2)C[C@@]2(O)[C@@]4(C)CCC(=O)C(C)(C)[C@@]4(O)CC[C@@]2(C)O3)cc1,active,468.54600000000033,3.6604000000000028,2.0,7.0,7.221848749616356
937,CHEMBL367571,COC1=CC(=O)[C@]2(C)[C@]3(O)Cc4c(cc(-c5cc(OC)c(OC)c(OC)c5)oc4=O)O[C@]3(C)CC[C@]2(O)C1(C)C,active,556.6080000000004,3.4277000000000024,2.0,10.0,6.376750709602099
938,CHEMBL1161674,NC1=C2CCCCC2=NC2CCCCC12,active,204.31699999999998,2.7866000000000017,1.0,2.0,6.439997673226633
939,CHEMBL1161714,Nc1c2c(nc3cccc(F)c13)C1CC(C2)C1,active,228.26999999999992,3.0058000000000016,1.0,2.0,7.540004743952609
940,CHEMBL1161715,Nc1c2c(nc3ccc(O)cc13)CCCC2,active,214.26799999999994,2.4014000000000006,2.0,3.0,6.790002703917631
941,CHEMBL143812,CCC1=CC2Cc3nc4cc(Cl)ccc4c(N)c3C(C1)C2,active,298.8170000000001,4.856500000000003,1.0,2.0,9.489991487059765
942,CHEMBL1161719,C=C1c2ccccc2N=C2CCCCCN12,intermediate,212.2959999999999,3.576900000000002,0.0,2.0,5.430000267796054
943,CHEMBL1161720,C=C1c2cccc(Cl)c2N=C2CCCCCN12,intermediate,246.74099999999993,4.230300000000003,0.0,2.0,5.820000358220839
944,CHEMBL1161717,C=C1c2ccc(Cl)cc2N=C2CCCCCN12,active,246.74099999999993,4.230300000000003,0.0,2.0,6.799998134593398
945,CHEMBL1161718,C=C1c2cc(Cl)ccc2N=C2CCCCCN12,active,246.74099999999993,4.230300000000003,0.0,2.0,6.299997602857746
946,CHEMBL1161716,C=C1c2c(Cl)cccc2N=C2CCCCCN12,intermediate,246.7409999999999,4.230300000000003,0.0,2.0,5.770000934050708
947,CHEMBL188823,COc1cc2onc(CCC3CCN(Cc4ccccc4)CC3)c2cc1C,active,364.48900000000015,4.989620000000005,0.0,4.0,8.236572006437063
948,CHEMBL426441,CN1C(=O)Cc2cc3onc(CCC4CCN(Cc5ccccc5)CC4)c3cc21,active,389.4990000000001,4.191500000000004,0.0,4.0,9.318758762624412
949,CHEMBL185799,COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2,active,378.49200000000013,4.340300000000004,0.0,3.0,6.6020599913279625
950,CHEMBL186144,COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,424.5860000000001,5.548100000000006,0.0,4.0,8.096910013008056
951,CHEMBL361869,COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3O)sc2cc1OC,active,440.58500000000015,4.518900000000005,1.0,5.0,7.366531544420414
952,CHEMBL189283,COc1cc2cc(C(=O)CC3CCC(O)C[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,468.63900000000024,5.2991000000000055,1.0,5.0,6.42021640338319
953,CHEMBL362711,COc1cc2cc(C(=O)CC3CCCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,452.64000000000016,6.328300000000008,0.0,4.0,6.958607314841775
954,CHEMBL185976,COc1cc2cc(C(=O)C3CC[N+](C)(Cc4ccccc4)CCC3OC)sc2cc1OC,active,454.6120000000002,5.173000000000005,0.0,5.0,6.920818753952375
955,CHEMBL188325,COc1cc2cc(C(=O)C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,active,408.5430000000002,5.078100000000006,0.0,4.0,6.2839966563652006
956,CHEMBL187812,COc1cc2cc(C3CC[N+](C)(Cc4ccccc4)CC3O)sc2cc1OC,inactive,398.5480000000001,4.413500000000004,1.0,4.0,4.708187312532881
957,CHEMBL191729,COc1cc2cc(C3=CC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC,intermediate,380.5330000000002,5.352400000000006,0.0,3.0,5.573488738635425
958,CHEMBL364125,COCC[N+]1(C)CCCC(C(=O)c2cc3cc(OC)c(OC)cc3s2)CC1,active,392.54100000000017,3.9943000000000035,0.0,5.0,7.275724130399211
959,CHEMBL610243,COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccc([N+](=O)[O-])o4)CC3)sc2cc1OC.[I-],active,459.5440000000002,5.049300000000005,0.0,7.0,7.494850021680094
960,CHEMBL372491,COc1cc2cc(C(=O)C3CCC[N+](C)(CC4CCCCO4)CC3)sc2cc1OC,active,432.6060000000003,4.917000000000005,0.0,5.0,7.552841968657781
961,CHEMBL364585,COc1cc2cc(C(=O)C3CCC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC,active,448.60500000000025,4.689600000000005,0.0,6.0,7.102372908709558
962,CHEMBL188917,COc1cc2cc(C(=O)C3CCC[N+](C)(CCOc4ccccc4)CC3)sc2cc1OC,active,454.61200000000014,5.426900000000006,0.0,5.0,6.4089353929735005
963,CHEMBL188338,COc1cc2cc(C(=O)C3CCC[N+](C)(CC#N)CC3)sc2cc1OC,active,373.4980000000001,3.8714800000000036,0.0,5.0,6.0
964,CHEMBL366114,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](C)cc1)C2,active,344.456,2.7470000000000008,0.0,4.0,6.045757490560675
965,CHEMBL188753,CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,358.48300000000006,3.2299000000000024,0.0,4.0,6.552841968657781
966,CHEMBL189122,C=CC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,370.4940000000001,3.3960000000000026,0.0,4.0,8.202732459169283
967,CHEMBL189517,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CC3)cc1)C2,active,384.52100000000013,3.6200000000000028,0.0,4.0,6.958607314841775
968,CHEMBL365904,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](CC3CCC3)cc1)C2,active,398.5480000000002,4.010100000000003,0.0,4.0,7.3979400086720375
969,CHEMBL186264,CCOCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,402.5360000000001,3.246500000000001,0.0,5.0,8.154901959985743
970,CHEMBL187818,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccc(F)cc3)cc1)C2,active,438.5440000000001,4.397400000000004,0.0,4.0,8.585026652029182
971,CHEMBL188011,COC(=O)c1ccc(C[n+]2ccc(CCC(=O)C3Cc4cc(OC)c(OC)cc4S3)cc2)cc1,active,478.5900000000002,4.044900000000003,0.0,6.0,6.0
972,CHEMBL362752,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccsc3)cc1)C2,active,426.5830000000001,4.319800000000003,0.0,5.0,8.221848749616356
973,CHEMBL610242,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3coc([N+](=O)[O-])c3)cc1)C2.[I-],active,455.51200000000017,3.7595000000000027,0.0,7.0,8.346787486224656
974,CHEMBL362350,C=[N+]1N=C(CCC2CCN(Cc3ccccc3)CC2)c2ccccc21,active,332.47100000000006,4.4413000000000045,0.0,2.0,6.468521082957745
975,CHEMBL359570,O=C1Cc2cc3c(CCC4CCN(Cc5ccccc5)CC4)noc3cc2N1,active,375.47200000000015,4.167200000000003,1.0,4.0,9.481486060122112
976,CHEMBL187603,COc1cc2c(cc1OC)SC(C(=O)CC(O)C1CC[N+](C)(Cc3ccccc3)CC1)C2,active,456.6280000000003,4.097500000000004,1.0,5.0,6.721246399047171
977,CHEMBL360832,COc1cc2c(cc1OC)SC(C(=O)CC1(O)CC[N+](C)(Cc3ccccc3)CC1)C2,active,442.6010000000003,3.8515000000000033,1.0,5.0,7.045757490560675
978,CHEMBL186090,COc1cc2c(cc1OC)SC(C(=O)CC1C=CC[N+](C)(Cc3ccccc3)CC1)C2,active,438.6130000000003,4.902700000000005,0.0,4.0,6.1249387366083
979,CHEMBL187591,COc1cc2c(cc1OC)SC(CC1CC[N+](C)(Cc3ccccc3)CC1)C2,inactive,398.5920000000002,5.167500000000005,0.0,3.0,4.522878745280337
980,CHEMBL188714,COC(=O)C[N+]1(C)CCC(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)CC1,active,422.56700000000023,3.099500000000001,0.0,6.0,7.267606240177032
981,CHEMBL187330,CCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,intermediate,372.51000000000005,3.6200000000000028,0.0,4.0,5.590066876668706
982,CHEMBL189774,COCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1,active,388.50900000000007,2.8564000000000007,0.0,5.0,7.522878745280337
983,CHEMBL186042,COc1cc2c(cc1OC)SC(C(=O)CCc1cc[n+](Cc3ccccc3)cc1)C2,active,420.5540000000001,4.258300000000004,0.0,4.0,8.337242168318426
984,CHEMBL363455,O=C(CCc1cc[n+](Cc2ccccc2)cc1)c1ccc2c(c1)OCO2,active,346.4060000000002,3.566600000000003,0.0,3.0,6.619788758288394
985,CHEMBL188274,CNC(=O)Oc1cccc(C(C)N(C)C)c1.Cl,active,222.28799999999998,2.0274,1.0,3.0,7.0
986,CHEMBL189906,CNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,262.3089999999999,1.79,1.0,4.0,7.522878745280337
987,CHEMBL189907,CNC(=O)Oc1cccc2c1CCC1CCN(C)C21,active,260.33699999999993,2.3438000000000008,1.0,3.0,7.761953896871205
988,CHEMBL190322,CNC(=O)Oc1cccc2c1SCC1CCN(C)C21,active,278.37699999999995,2.503300000000001,1.0,4.0,8.090979145788843
989,CHEMBL371787,CC(NC(=O)Oc1cccc2c1OCC1CCN(C)C21)c1ccccc1,intermediate,352.434,3.921400000000003,1.0,4.0,5.728158393463501
990,CHEMBL187870,CCCCCCCNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,346.4710000000002,4.130600000000003,1.0,4.0,7.692503962086787
991,CHEMBL187385,CCNC(=O)Oc1cccc2c1OCC1CCN(C)C21,active,276.33599999999996,2.1801000000000004,1.0,4.0,6.376750709602099
992,CHEMBL363557,CCNC(=O)Oc1cccc2c1CCC1CCN(C)C21,active,274.3639999999999,2.733900000000001,1.0,3.0,6.405607449624573
993,CHEMBL189957,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1,active,502.6110000000002,6.125700000000006,1.0,6.0,6.494850021680094
994,CHEMBL191416,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1,intermediate,562.6190000000003,4.947700000000005,1.0,9.0,5.52432881167557
995,CHEMBL190060,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1,intermediate,522.6010000000002,6.075100000000006,1.0,6.0,5.163675884293248
996,CHEMBL191386,CNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(c2)O/C(=C\c2ccc4ccccc4c2)C3=O)c1,intermediate,522.6010000000002,6.075100000000006,1.0,6.0,5.467245621007502
997,CHEMBL190528,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1,active,618.7270000000002,6.508100000000008,1.0,9.0,6.2839966563652006
998,CHEMBL364545,CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc3c(c2)O/C(=C\c2cccc4ccccc24)C3=O)c1,intermediate,578.7090000000002,7.635500000000008,1.0,6.0,5.559090917934782