predictions.csv

fold_idx,row_idx,smiles,scaffold_id,true_logS,predicted_logS,train_mean_prediction_logS
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0,751,CCCCCCC,,-4.53000020980835,-3.630650758743286,-3.4702041083104804
0,757,CCCCCC(=O)C,,-1.4500000476837158,-1.6581344604492188,-3.4702041083104804
0,758,COP(=O)(NC(C)=O)SC ,,0.5400002002716064,-0.9209883213043213,-3.4702041083104804
0,759,CCCCSP(=O)(SCCCC)SCCCC,,-5.139999866485596,-4.885079860687256,-3.4702041083104804
0,762,CC=C(C)C,,-2.559999942779541,-1.3169927597045898,-3.4702041083104804
0,766,CCCC(C)(O)CC,,-0.9800000190734863,-1.7965240478515625,-3.4702041083104804
0,767,CCCCCCCC,,-5.239999771118164,-4.148033142089844,-3.4702041083104804
0,770,CCC=O,,0.5800001621246338,0.3246140480041504,-3.4702041083104804
0,773,ClC(Cl)Cl,,-1.1699998378753662,-1.9315520524978638,-3.4702041083104804
0,777,CCCCC(CC)C=O,,-2.130000114440918,-2.0106515884399414,-3.4702041083104804
0,781,CCC(CC)C=O,,-1.5199999809265137,-1.105008840560913,-3.4702041083104804
0,782,CCCOCCC,,-1.6200000047683716,-2.390077590942383,-3.4702041083104804
0,783,CCCCCCCCCCCCCCO,,-5.840000152587891,-4.918869972229004,-3.4702041083104804
0,785,NC(=O)N,,0.9599997997283936,0.40788698196411133,-3.4702041083104804
0,786,CCCC#C,,-1.6399999856948853,-2.3674235343933105,-3.4702041083104804
0,788,CCCCCCCCCCCCCCCCCCO,,-8.399999618530273,-6.728921890258789,-3.4702041083104804
0,793,CC(C)CCOC=O,,-1.5199999809265137,-0.9367237091064453,-3.4702041083104804
0,796,CCOP(=O)(OCC)OCC,,0.43000006675720215,-1.379242181777954,-3.4702041083104804
0,800,CC(C)N(=O)=O,,-0.6200001239776611,-0.9371161460876465,-3.4702041083104804
0,802,OCC(O)C(O)CO,,0.7000000476837158,1.7477567195892334,-3.4702041083104804
0,804,CNC(=O)C=C(C)OP(=O)(OC)OC,,0.6510002613067627,-0.5541255474090576,-3.4702041083104804
0,806,CCC(C)C(C)C,,-4.28000020980835,-3.0461440086364746,-3.4702041083104804
0,811,CCCCCC#C,,-3.009999990463257,-3.404599189758301,-3.4702041083104804
0,815,ClCC(C)C,,-2.0,-2.017409086227417,-3.4702041083104804
0,817,CCCCCCCCCCCC(=O)OC,,-4.690000057220459,-3.4889438152313232,-3.4702041083104804
0,818,CCCSCCC,,-2.5799999237060547,-3.2279675006866455,-3.4702041083104804
0,820,CCCCCBr,,-3.0799999237060547,-3.3246307373046875,-3.4702041083104804
0,821,CCCC/C=C/C,,-3.819999933242798,-2.8089475631713867,-3.4702041083104804
0,826,CC(Cl)(Cl)Cl,,-2.0,-1.827678918838501,-3.4702041083104804
0,831,CCOCC,,-0.08999991416931152,-1.0314161777496338,-3.4702041083104804
0,840,COCOC,,0.48000001907348633,-0.34989023208618164,-3.4702041083104804
0,842,CCC(C)O,,0.4700000286102295,-0.5148394107818604,-3.4702041083104804
0,848,C=CCS(=O)SCC=C,,-0.8299999237060547,-1.574183464050293,-3.4702041083104804
0,856,CC(C)COC=O,,-1.0099999904632568,-0.5995819568634033,-3.4702041083104804
0,859,CCCCCC,,-3.8399999141693115,-3.1042568683624268,-3.4702041083104804
0,869,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,,-2.2799999713897705,-3.080345869064331,-3.4702041083104804
0,873,CC(C)CC(C)(C)O,,-0.9200000762939453,-1.6176378726959229,-3.4702041083104804
0,880,CCC(C)(C)C,,-3.549999952316284,-2.393017053604126,-3.4702041083104804
0,882,C=CCC=C,,-2.0899999141693115,-1.6532944440841675,-3.4702041083104804
0,892,CCCCCC(O)CC,,-1.9800000190734863,-2.1270692348480225,-3.4702041083104804
0,895,CCCC(C)CO,,-1.1099998950958252,-1.1695747375488281,-3.4702041083104804
0,896,CCCCC(C)(C)O,,-1.0800001621246338,-1.7958800792694092,-3.4702041083104804
0,902,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,,-5.190000057220459,-4.170994281768799,-3.4702041083104804
0,903,CCOC(=O)CC,,-0.6600000858306885,-0.38684582710266113,-3.4702041083104804
0,909,NC(N)=NC#N ,,-0.309999942779541,-0.26213693618774414,-3.4702041083104804
0,910,ClC(Cl)(Cl)N(=O)=O,,-2.0,-2.44866943359375,-3.4702041083104804
0,914,CCCCCCC(=O)OCC,,-2.740000009536743,-1.9142663478851318,-3.4702041083104804
0,919,COC(=O)C,,0.46000003814697266,0.12363624572753906,-3.4702041083104804
0,921,CCCC(O)C=C,,-0.5899999141693115,-0.9326686859130859,-3.4702041083104804
0,923,CCCCOCCCC,,-1.8500001430511475,-3.446195363998413,-3.4702041083104804
0,924,CCCCCCCCCCCCO,,-4.800000190734863,-3.9397802352905273,-3.4702041083104804
0,926,CCCC(C)(C)O,,-0.49000000953674316,-1.4281189441680908,-3.4702041083104804
0,929,CCCCCC(C)(C)O,,-1.7200000286102295,-2.2151639461517334,-3.4702041083104804
0,934,C,,-0.8999998569488525,-0.851250171661377,-3.4702041083104804
0,937,CCC(C)C(=O)C,,-0.6700000762939453,-1.1431763172149658,-3.4702041083104804
0,940,CN(=O)=O,,0.25999999046325684,-0.4267733097076416,-3.4702041083104804
0,941,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,,-4.880000114440918,-4.237976551055908,-3.4702041083104804
0,942,C=CCCC=C,,-2.680000066757202,-2.3461968898773193,-3.4702041083104804
0,945,CCCCC=C,,-3.2300000190734863,-2.813288450241089,-3.4702041083104804
0,948,CCCCCCCC(=O)C,,-2.5799999237060547,-2.356797695159912,-3.4702041083104804
0,953,C#C,,0.28999996185302734,-0.06191134452819824,-3.4702041083104804
0,956,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,,-2.5179998874664307,-2.098308563232422,-3.4702041083104804
0,958,CC(Cl)CCl,,-1.600000023841858,-1.8905115127563477,-3.4702041083104804
0,959,CCCC=C(CC)C=O,,-2.4600000381469727,-1.7053961753845215,-3.4702041083104804
0,960,CCOP(=S)(OCC)SCCSCC,,-4.230000019073486,-4.405082702636719,-3.4702041083104804
0,969,CCCCCCCCCCCCCCCO,,-6.349999904632568,-5.385613918304443,-3.4702041083104804
0,972,CC(C)I,,-2.0899999141693115,-2.382969379425049,-3.4702041083104804
0,974,CC(C)C(=O)C,,-0.11999988555908203,-0.737703800201416,-3.4702041083104804
0,975,CCCCCCCCCCCCCCCC,,-8.399999618530273,-7.764966011047363,-3.4702041083104804
0,978,CCCCCCC(=O)C,,-2.049999952316284,-2.00807523727417,-3.4702041083104804
0,979,CCCCCCCCC(=O)OC,,-3.380000114440918,-2.3290467262268066,-3.4702041083104804
0,983,CCO,,1.1000001430511475,0.3243858814239502,-3.4702041083104804
0,989,CCCCCCCCBr,,-5.059999942779541,-4.837360858917236,-3.4702041083104804
0,992,CCC(O)CC,,-0.24000000953674316,-0.8936986923217773,-3.4702041083104804
0,994,CC(C)CCCO,,-1.1400001049041748,-1.1085541248321533,-3.4702041083104804
0,998,CCC(C)(C)O,,0.15000009536743164,-1.07863187789917,-3.4702041083104804
0,1000,CCOC=O,,0.15000009536743164,0.13886237144470215,-3.4702041083104804
0,1003,CCCCS,,-2.180000066757202,-2.23222017288208,-3.4702041083104804
0,1005,ClC(=C(Cl)Cl)Cl,,-2.5399999618530273,-3.542163372039795,-3.4702041083104804
0,1006,CCC(=O)CC,,-0.2799999713897705,-0.8084859848022461,-3.4702041083104804
0,1007,C=CC#N,,0.15000009536743164,-0.6375150680541992,-3.4702041083104804
0,1009,CCCCC(=O)C,,-0.7999999523162842,-1.3064520359039307,-3.4702041083104804
0,1011,CCCCC(C)CC,,-5.159999847412109,-3.957669734954834,-3.4702041083104804
0,1012,BrCCBr,,-1.6799999475479126,-2.4118456840515137,-3.4702041083104804
0,1020,COC(=O)C=C,,-0.2200000286102295,-0.3127138614654541,-3.4702041083104804
0,1029,CCC(O)(CC)CC,,-0.8500001430511475,-1.788250207901001,-3.4702041083104804
0,1035,CC(C)C(=O)C(C)C,,-1.2999999523162842,-1.3041584491729736,-3.4702041083104804
0,1047,CSSC,,-1.440000057220459,-0.9545414447784424,-3.4702041083104804
0,1051,CCCCC(O)CC,,-1.4700000286102295,-1.701900839805603,-3.4702041083104804
0,1055,CCCCC(CC)CO,,-2.109999895095825,-2.057520866394043,-3.4702041083104804
0,1056,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,,-4.285999774932861,-3.5541484355926514,-3.4702041083104804
0,1060,CN(C)C(=S)SSC(=S)N(C)C ,,-3.9000000953674316,-2.3678269386291504,-3.4702041083104804
0,1062,CCCCCCCCCCO,,-3.630000114440918,-2.987213611602783,-3.4702041083104804
0,1063,CCC(C)(C)CC,,-4.230000019073486,-2.9440371990203857,-3.4702041083104804
0,1064,CNC(=O)C(C)SCCSP(=O)(OC)(OC),,1.1440002918243408,-1.4857803583145142,-3.4702041083104804
0,1066,CCCC=O,,-0.009999990463256836,-0.19568538665771484,-3.4702041083104804
0,1068,CCCC,,-2.569999933242798,-1.779453992843628,-3.4702041083104804
0,1071,ClC(Cl)C(Cl)(Cl)Cl,,-2.5999999046325684,-3.2338719367980957,-3.4702041083104804
0,1073,CC(C)CO,,0.09999990463256836,-0.3810720443725586,-3.4702041083104804
0,1075,ICI,,-2.3399999141693115,-2.3021349906921387,-3.4702041083104804
0,1076,CCCC(O)CCC,,-1.3999998569488525,-1.7248157262802124,-3.4702041083104804
0,1077,CCCCCOC(=O)C,,-1.8899999856948853,-1.2531874179840088,-3.4702041083104804
0,1080,FC(F)(Cl)C(F)(F)Cl,,-2.740000009536743,-2.2909860610961914,-3.4702041083104804
0,1081,CC=CC=O,,0.31999993324279785,0.6050808429718018,-3.4702041083104804
0,1082,CN(C)C(=O)N(C)C ,,0.9399998188018799,-0.48938751220703125,-3.4702041083104804
0,1087,CCN(CC)C(=S)SCC(Cl)=C,,-3.390000104904175,-3.6999635696411133,-3.4702041083104804
0,1088,ClCC,,-1.059999942779541,-0.8303561210632324,-3.4702041083104804
0,1091,CC/C=C\C,,-2.5399999618530273,-1.263930320739746,-3.4702041083104804
0,1092,CNC(=O)ON=C(CSC)C(C)(C)C ,,-1.6200000047683716,-1.2775990962982178,-3.4702041083104804
0,1097,CCCCCCCCCCCCCCCCCCCC,,-8.17199993133545,-9.42287826538086,-3.4702041083104804
0,1099,CCC(CC)CO,,-1.1699998378753662,-1.1669728755950928,-3.4702041083104804
0,1101,Cl\C=C/Cl,,-1.2999999523162842,-1.1624574661254883,-3.4702041083104804
0,1103,CC(C)CC(C)O,,-0.7999999523162842,-1.0103955268859863,-3.4702041083104804
0,1105,CC(C)(C)CO,,-0.40000009536743164,-0.7231180667877197,-3.4702041083104804
0,1108,CC=C,,-1.0800001621246338,-0.5469930171966553,-3.4702041083104804
0,1112,CCCCCCC(C)O,,-2.0899999141693115,-2.1516880989074707,-3.4702041083104804
0,1118,CC(C)COC(=O)C,,-1.2100000381469727,-0.7229912281036377,-3.4702041083104804
0,1119,CC(C)C(C)(C)C,,-4.360000133514404,-2.7422773838043213,-3.4702041083104804
0,1123,FC(F)(F)C(Cl)Br ,,-1.7100000381469727,-2.5097532272338867,-3.4702041083104804
0,1124,CNC(=O)ON=C(SC)C(=O)N(C)C,,0.10599994659423828,-0.2648298740386963,-3.4702041083104804
0,1125,CCSCCSP(=S)(OC)OC,,-3.0910000801086426,-3.4800121784210205,-3.4702041083104804
0,1126,CCC(C)C,,-3.180000066757202,-2.185790538787842,-3.4702041083104804
1,17,N#Cc1ccccc1,c1ccccc1,-1.0,-2.5764355659484863,-3.054331639604087
1,23,CCOc1ccc(NC(=O)C)cc1,c1ccccc1,-2.3499999046325684,-3.056918144226074,-3.054331639604087
1,24,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.46999979019165,-4.286774635314941,-3.054331639604087
1,30,CCc1ccc(CC)cc1,c1ccccc1,-3.75,-4.028563976287842,-3.054331639604087
1,37,CN(C)C(=O)SCCCCOc1ccccc1,c1ccccc1,-3.927000045776367,-3.4999513626098633,-3.054331639604087
1,46,CC(=O)Nc1ccc(Br)cc1,c1ccccc1,-3.0829999446868896,-3.465296745300293,-3.054331639604087
1,55,Cc1ccccc1O,c1ccccc1,-0.6200001239776611,-1.1411384344100952,-3.054331639604087
1,63,Nc1ccc(O)cc1,c1ccccc1,-0.7999999523162842,-0.7481977939605713,-3.054331639604087
1,83,Cc1ccc(C)cc1,c1ccccc1,-2.7699999809265137,-2.482755422592163,-3.054331639604087
1,84,CCc1ccccc1CC,c1ccccc1,-3.2799999713897705,-3.915199041366577,-3.054331639604087
1,90,O=N(=O)c1c(Cl)c(Cl)ccc1,c1ccccc1,-3.4800000190734863,-4.041372776031494,-3.054331639604087
1,96,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,c1ccccc1,-5.639999866485596,-6.261456489562988,-3.054331639604087
1,99,CC(C)c1ccccc1,c1ccccc1,-3.2699999809265137,-3.311765193939209,-3.054331639604087
1,106,Oc1ccccc1N(=O)=O,c1ccccc1,-1.7400000095367432,-2.5377135276794434,-3.054331639604087
1,110,Oc1c(I)cc(C#N)cc1I,c1ccccc1,-3.609999895095825,-4.386441707611084,-3.054331639604087
1,113,c1ccccc1O,c1ccccc1,0.0,-0.7465426921844482,-3.054331639604087
1,117,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,c1ccccc1,-4.432000160217285,-5.2188825607299805,-3.054331639604087
1,118,CCCCCCc1ccccc1,c1ccccc1,-5.210000038146973,-5.007822036743164,-3.054331639604087
1,122,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-5.650000095367432,-5.962177276611328,-3.054331639604087
1,123,Oc1cccc(c1)N(=O)=O,c1ccccc1,-1.0099999904632568,-2.532364845275879,-3.054331639604087
1,132,CCSCc1ccccc1OC(=O)NC ,c1ccccc1,-2.0899999141693115,-3.487788200378418,-3.054331639604087
1,136,CC(C)(C)c1ccc(O)cc1,c1ccccc1,-2.4100000858306885,-3.0106279850006104,-3.054331639604087
1,138,Clc1cccc(I)c1,c1ccccc1,-3.549999952316284,-4.207989692687988,-3.054331639604087
1,144,Cc1cccc(C)c1,c1ccccc1,-2.819999933242798,-2.4718058109283447,-3.054331639604087
1,151,Oc1cccc(O)c1,c1ccccc1,0.809999942779541,-0.7792909145355225,-3.054331639604087
1,158,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,c1ccccc1,-6.619999885559082,-5.533602714538574,-3.054331639604087
1,159,Cc1ccc(Cl)cc1,c1ccccc1,-3.0799999237060547,-3.408353805541992,-3.054331639604087
1,163,CCCCOC(=O)c1ccc(N)cc1,c1ccccc1,-3.0820000171661377,-3.3924429416656494,-3.054331639604087
1,169,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-6.124000072479248,-5.053757667541504,-3.054331639604087
1,170,Clc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-4.570000171661377,-5.310451507568359,-3.054331639604087
1,184,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.751999855041504,-6.0070953369140625,-3.054331639604087
1,187,Clc1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,-4.630000114440918,-5.358721733093262,-3.054331639604087
1,189,Nc1ccccc1O,c1ccccc1,-0.7200000286102295,-1.1359238624572754,-3.054331639604087
1,191,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,c1ccccc1,-1.6009999513626099,-3.5053255558013916,-3.054331639604087
1,192,CNC(=O)Oc1ccccc1OC(C)C,c1ccccc1,-2.049999952316284,-3.0243031978607178,-3.054331639604087
1,198,Cc1ccccc1Cl,c1ccccc1,-3.5199999809265137,-3.269657611846924,-3.054331639604087
1,203,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,c1ccccc1,-4.861999988555908,-5.04823112487793,-3.054331639604087
1,208,Fc1ccccc1,c1ccccc1,-1.7999999523162842,-2.828803539276123,-3.054331639604087
1,212,Cc1cc(C)c(C)c(C)c1C,c1ccccc1,-4.0,-3.5707104206085205,-3.054331639604087
1,218,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,c1ccccc1,-5.736000061035156,-5.487461566925049,-3.054331639604087
1,221,Cc1ccc(cc1N(=O)=O)N(=O)=O,c1ccccc1,-2.819999933242798,-3.384645938873291,-3.054331639604087
1,223,CNC(=O)Oc1cccc(N=CN(C)C)c1,c1ccccc1,-2.3399999141693115,-2.9703540802001953,-3.054331639604087
1,229,COP(=S)(OC)Oc1ccc(SC)c(C)c1,c1ccccc1,-4.570000171661377,-4.32980489730835,-3.054331639604087
1,236,NC(=S)Nc1ccccc1,c1ccccc1,-1.7699999809265137,-2.9404280185699463,-3.054331639604087
1,239,Oc1ccc(Cl)cc1,c1ccccc1,-0.7000000476837158,-2.778451919555664,-3.054331639604087
1,241,Cc1cccc(N)c1,c1ccccc1,-0.8500001430511475,-1.548486351966858,-3.054331639604087
1,246,CCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.615999937057495,-2.7996838092803955,-3.054331639604087
1,247,Clc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5899999141693115,-4.706806182861328,-3.054331639604087
1,249,Oc1ccccc1O,c1ccccc1,0.6200001239776611,-1.1986638307571411,-3.054331639604087
1,252,Cc1ccccc1Br,c1ccccc1,-2.2300000190734863,-3.3394601345062256,-3.054331639604087
1,257,CCNc1ccccc1,c1ccccc1,-1.7000000476837158,-1.9173610210418701,-3.054331639604087
1,264,CN(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.890000104904175,-3.3505241870880127,-3.054331639604087
1,268,Brc1cc(Br)c(Br)cc1Br,c1ccccc1,-6.980000019073486,-5.528713226318359,-3.054331639604087
1,271,COc1ccc(Cl)cc1,c1ccccc1,-2.7799999713897705,-3.3891899585723877,-3.054331639604087
1,274,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,c1ccccc1,-4.039999961853027,-4.253540992736816,-3.054331639604087
1,280,NC(=O)c1ccccc1O,c1ccccc1,-1.820000171661377,-2.0517749786376953,-3.054331639604087
1,281,Cc1ccccc1N(=O)=O,c1ccccc1,-2.3299999237060547,-2.896761178970337,-3.054331639604087
1,283,CCc1ccccc1C,c1ccccc1,-3.2100000381469727,-3.092446804046631,-3.054331639604087
1,290,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,c1ccccc1,-4.400000095367432,-4.75466251373291,-3.054331639604087
1,291,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,c1ccccc1,-4.019999980926514,-4.755694389343262,-3.054331639604087
1,295,COc1ccc(cc1)N(=O)=O,c1ccccc1,-2.4100000858306885,-2.930882692337036,-3.054331639604087
1,302,Nc1ccc(cc1)S(N)(=O)=O,c1ccccc1,-1.3399999141693115,-2.0708489418029785,-3.054331639604087
1,303,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,c1ccccc1,-6.489999771118164,-5.064981460571289,-3.054331639604087
1,305,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,c1ccccc1,-4.193999767303467,-5.017091751098633,-3.054331639604087
1,306,Clc1cccc(Cl)c1Cl,c1ccccc1,-4.0,-4.624820709228516,-3.054331639604087
1,308,O=N(=O)c1cc(Cl)c(Cl)cc1,c1ccccc1,-3.200000047683716,-4.118095397949219,-3.054331639604087
1,311,CCOc1ccc(NC(N)=O)cc1,c1ccccc1,-2.1700000762939453,-2.862637996673584,-3.054331639604087
1,315,COc1ccc(C=CC)cc1,c1ccccc1,-3.130000114440918,-3.021284341812134,-3.054331639604087
1,325,CC(C)c1ccc(NC(=O)N(C)C)cc1,c1ccccc1,-3.5360000133514404,-3.2811872959136963,-3.054331639604087
1,329,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,c1ccccc1,-3.2200000286102295,-3.724959373474121,-3.054331639604087
1,330,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,c1ccccc1,-4.199999809265137,-3.887101411819458,-3.054331639604087
1,333,CC(C)c1ccccc1C,c1ccccc1,-3.759999990463257,-3.787919044494629,-3.054331639604087
1,334,Nc1cccc(Cl)c1,c1ccccc1,-1.3700000047683716,-2.869868755340576,-3.054331639604087
1,338,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,c1ccccc1,-3.430000066757202,-3.743096351623535,-3.054331639604087
1,342,Cc1cccc(O)c1,c1ccccc1,-0.6800000667572021,-1.0320656299591064,-3.054331639604087
1,345,O=N(=O)c1ccc(cc1)N(=O)=O,c1ccccc1,-3.390000104904175,-3.1333436965942383,-3.054331639604087
1,348,CN(C)C(=O)Nc1ccccc1,c1ccccc1,-1.600000023841858,-1.9874478578567505,-3.054331639604087
1,355,ClCc1ccccc1,c1ccccc1,-2.390000104904175,-2.785649061203003,-3.054331639604087
1,357,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,c1ccccc1,-3.9240000247955322,-4.365151882171631,-3.054331639604087
1,361,CC(=O)Nc1ccc(F)cc1,c1ccccc1,-1.7799999713897705,-3.167858123779297,-3.054331639604087
1,362,CCc1cccc(CC)c1N(COC)C(=O)CCl ,c1ccccc1,-3.259999990463257,-4.383966445922852,-3.054331639604087
1,366,Clc1ccc(cc1)N(=O)=O,c1ccccc1,-2.9200000762939453,-3.4759929180145264,-3.054331639604087
1,368,Clc1ccccc1N(=O)=O,c1ccccc1,-2.549999952316284,-3.390216588973999,-3.054331639604087
1,369,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-4.769999980926514,-4.877605438232422,-3.054331639604087
1,371,O=N(=O)c1ccccc1,c1ccccc1,-1.7999999523162842,-2.595468044281006,-3.054331639604087
1,372,Ic1ccccc1,c1ccccc1,-3.009999990463257,-3.3624234199523926,-3.054331639604087
1,374,COc1ccccc1OCC(O)COC(N)=O,c1ccccc1,-0.9849998950958252,-2.479370594024658,-3.054331639604087
1,375,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,c1ccccc1,-4.190000057220459,-5.209659576416016,-3.054331639604087
1,376,Oc1cccc(Cl)c1Cl,c1ccccc1,-1.2999999523162842,-3.3736345767974854,-3.054331639604087
1,378,CCC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.0,-4.334000587463379,-3.054331639604087
1,385,Cc1ccc(N)cc1,c1ccccc1,-1.2100000381469727,-1.5472639799118042,-3.054331639604087
1,387,c1ccccc1(OC(=O)NC),c1ccccc1,-1.8029999732971191,-2.0406904220581055,-3.054331639604087
1,391,Cc1cccc(C)c1C,c1ccccc1,-3.200000047683716,-2.7215380668640137,-3.054331639604087
1,392,CNC(=O)Oc1ccc(N(C)C)c(C)c1,c1ccccc1,-2.359999895095825,-2.6389591693878174,-3.054331639604087
1,396,Oc1c(Br)cc(C#N)cc1Br ,c1ccccc1,-3.3299999237060547,-4.254958152770996,-3.054331639604087
1,402,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-4.28000020980835,-5.239960670471191,-3.054331639604087
1,406,NC(=O)NCc1ccccc1 ,c1ccccc1,-0.9500000476837158,-1.079223394393921,-3.054331639604087
1,407,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,c1ccccc1,-3.4830000400543213,-3.578817367553711,-3.054331639604087
1,408,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5920000076293945,-4.284541130065918,-3.054331639604087
1,410,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,c1ccccc1,-2.1540000438690186,-2.6023666858673096,-3.054331639604087
1,413,Oc1ccc(cc1)N(=O)=O,c1ccccc1,-0.7400000095367432,-2.521364688873291,-3.054331639604087
1,416,Nc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-2.5463569164276123,-3.054331639604087
1,419,Cc1c(cccc1N(=O)=O)N(=O)=O,c1ccccc1,-3.0,-3.3362913131713867,-3.054331639604087
1,423,c1(Br)c(Br)cc(Br)cc1,c1ccccc1,-4.5,-4.840339660644531,-3.054331639604087
1,426,c1(O)c(C)ccc(C(C)C)c1,c1ccccc1,-2.0799999237060547,-2.818929433822632,-3.054331639604087
1,433,CN(C)C=Nc1ccc(Cl)cc1C,c1ccccc1,-2.859999895095825,-3.8248770236968994,-3.054331639604087
1,440,Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.369999885559082,-2.5672247409820557,-3.054331639604087
1,443,Clc1ccccc1,c1ccccc1,-2.380000114440918,-3.1551661491394043,-3.054331639604087
1,445,Brc1ccc(I)cc1,c1ccccc1,-4.559999942779541,-4.267018795013428,-3.054331639604087
1,447,CCCCCc1ccccc1,c1ccccc1,-4.639999866485596,-4.529665470123291,-3.054331639604087
1,457,Oc1ccc(Cl)c(Cl)c1,c1ccccc1,-1.2500001192092896,-3.46315336227417,-3.054331639604087
1,461,CCN(CC)c1ccccc1,c1ccccc1,-3.0299999713897705,-2.9810798168182373,-3.054331639604087
1,462,Fc1cccc(F)c1,c1ccccc1,-2.0,-3.474926471710205,-3.054331639604087
1,464,CC(C)(C)Cc1ccccc1,c1ccccc1,-4.150000095367432,-4.529780387878418,-3.054331639604087
1,466,Clc1ccccc1I,c1ccccc1,-3.5399999618530273,-4.094497203826904,-3.054331639604087
1,469,Cc1cccc(C)c1O,c1ccccc1,-1.2899999618530273,-1.6207244396209717,-3.054331639604087
1,473,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,c1ccccc1,-4.309999942779541,-4.4868316650390625,-3.054331639604087
1,480,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,c1ccccc1,-2.7300000190734863,-4.390928745269775,-3.054331639604087
1,487,OCc1ccccc1,c1ccccc1,-0.40000033378601074,-0.7061529159545898,-3.054331639604087
1,489,Oc1ccc(Br)cc1,c1ccccc1,-1.0899999141693115,-2.870412588119507,-3.054331639604087
1,492,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,c1ccccc1,-2.890000104904175,-3.540710210800171,-3.054331639604087
1,501,Brc1ccc(Br)cc1,c1ccccc1,-4.070000171661377,-4.143126964569092,-3.054331639604087
1,509,Clc1ccc(Cl)cc1,c1ccccc1,-3.2699999809265137,-4.0793561935424805,-3.054331639604087
1,522,Clc1cc(Cl)cc(Cl)c1,c1ccccc1,-4.480000019073486,-4.790094375610352,-3.054331639604087
1,527,O=Cc1ccccc1,c1ccccc1,-1.190000057220459,-1.2049509286880493,-3.054331639604087
1,533,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,c1ccccc1,-1.9900000095367432,-1.9719457626342773,-3.054331639604087
1,534,COC(=O)c1ccc(O)cc1,c1ccccc1,-1.8270000219345093,-2.2576584815979004,-3.054331639604087
1,544,Cc1ccc(O)c(C)c1,c1ccccc1,-1.190000057220459,-1.5694465637207031,-3.054331639604087
1,545,Clc1cccc(c1)N(=O)=O,c1ccccc1,-2.7699999809265137,-3.473170042037964,-3.054331639604087
1,556,FC(F)(F)c1ccccc1,c1ccccc1,-2.509999990463257,-3.294300079345703,-3.054331639604087
1,557,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,c1ccccc1,-6.144000053405762,-5.6467671394348145,-3.054331639604087
1,563,COC(=O)c1ccccc1C(=O)OC,c1ccccc1,-1.659999966621399,-2.860325336456299,-3.054331639604087
1,567,Clc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.559999942779541,-5.329119682312012,-3.054331639604087
1,572,Nc1ccccc1Cl,c1ccccc1,-1.5199999809265137,-2.770073890686035,-3.054331639604087
1,573,COc1cccc(Cl)c1,c1ccccc1,-2.7799999713897705,-3.390974521636963,-3.054331639604087
1,580,Oc1ccc(C=O)cc1,c1ccccc1,-0.9600000381469727,-1.2505050897598267,-3.054331639604087
1,589,Fc1ccccc1Br,c1ccccc1,-2.700000047683716,-3.7089953422546387,-3.054331639604087
1,590,Oc1ccc(Cl)cc1Cl,c1ccccc1,-1.5499999523162842,-3.4625325202941895,-3.054331639604087
1,595,Cc1ccccc1N,c1ccccc1,-2.2100000381469727,-1.4899442195892334,-3.054331639604087
1,596,c1(OC)ccc(CC=C)cc1,c1ccccc1,-2.9200000762939453,-2.9000279903411865,-3.054331639604087
1,597,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,c1ccccc1,-2.930000066757202,-3.723205327987671,-3.054331639604087
1,601,Clc1ccccc1Cl,c1ccccc1,-3.049999952316284,-3.938352346420288,-3.054331639604087
1,619,Nc1cccc(c1)N(=O)=O,c1ccccc1,-2.190000057220459,-2.579908609390259,-3.054331639604087
1,629,Oc1cc(Cl)cc(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-4.078275680541992,-3.054331639604087
1,631,Nc1ccccc1,c1ccccc1,-0.4100000858306885,-0.9143972396850586,-3.054331639604087
1,645,Brc1cc(Br)cc(Br)c1,c1ccccc1,-5.599999904632568,-4.909097194671631,-3.054331639604087
1,646,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.71999979019165,-5.4007062911987305,-3.054331639604087
1,648,COc1cc(CC=C)ccc1O,c1ccccc1,-1.559999942779541,-2.9018747806549072,-3.054331639604087
1,654,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,c1ccccc1,-5.820000171661377,-6.034794807434082,-3.054331639604087
1,658,COC(=O)c1cc(O)c(O)c(O)c1 ,c1ccccc1,-1.2400000095367432,-2.5451154708862305,-3.054331639604087
1,664,Fc1cccc(Br)c1,c1ccccc1,-2.6700000762939453,-3.7973434925079346,-3.054331639604087
1,665,Clc1ccc(Br)cc1,c1ccccc1,-3.630000114440918,-4.111301422119141,-3.054331639604087
1,673,COc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-2.8503425121307373,-3.054331639604087
1,677,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,c1ccccc1,-3.380000114440918,-3.742067813873291,-3.054331639604087
1,680,COc1ccccc1O ,c1ccccc1,-1.9600000381469727,-1.6395012140274048,-3.054331639604087
1,692,Oc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-4.009409427642822,-3.054331639604087
1,693,COc1ccccc1,c1ccccc1,-1.850000023841858,-1.5148907899856567,-3.054331639604087
1,697,CCc1ccc(C)cc1,c1ccccc1,-3.109999895095825,-3.268972158432007,-3.054331639604087
1,699,O=N(=O)c1cccc(c1)N(=O)=O,c1ccccc1,-2.2899999618530273,-3.133303642272949,-3.054331639604087
1,704,Nc1ccc(Cl)cc1,c1ccccc1,-1.659999966621399,-2.8772099018096924,-3.054331639604087
1,709,CC(C)(C)c1ccccc1,c1ccccc1,-3.6600000858306885,-4.106912612915039,-3.054331639604087
1,714,Brc1ccccc1,c1ccccc1,-2.549999952316284,-3.202270746231079,-3.054331639604087
1,715,CCOC(=O)c1ccc(O)cc1,c1ccccc1,-2.3499999046325684,-2.6854214668273926,-3.054331639604087
1,726,COC(=O)c1ccccc1,c1ccccc1,-1.850000023841858,-2.3341243267059326,-3.054331639604087
1,731,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.799999952316284,-4.112443923950195,-3.054331639604087
1,735,Oc1ccccc1Cl,c1ccccc1,-1.059999942779541,-2.737025260925293,-3.054331639604087
1,737,CCOc1ccccc1,c1ccccc1,-2.3299999237060547,-2.2417185306549072,-3.054331639604087
1,738,CCOC(=O)C=Cc1ccccc1,c1ccccc1,-3.0,-3.325515031814575,-3.054331639604087
1,741,Cc1ccc(cc1)S(=O)(=O)N,c1ccccc1,-1.7400000095367432,-1.9452837705612183,-3.054331639604087
1,742,CC(OC(=O)Nc1cccc(Cl)c1)C#C,c1ccccc1,-2.617000102996826,-4.59577751159668,-3.054331639604087
1,748,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,c1ccccc1,-2.299999952316284,-4.151430130004883,-3.054331639604087
1,763,Cc1ccc(C)c(C)c1,c1ccccc1,-3.309999942779541,-2.9525258541107178,-3.054331639604087
1,764,Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-2.2100000381469727,-4.072980880737305,-3.054331639604087
1,769,NNc1ccccc1,c1ccccc1,0.06999993324279785,-0.33411145210266113,-3.054331639604087
1,784,Oc1c(Cl)ccc(Cl)c1Cl,c1ccccc1,-2.640000104904175,-4.0283637046813965,-3.054331639604087
1,787,Brc1cccc(Br)c1,c1ccccc1,-3.5399999618530273,-4.119422435760498,-3.054331639604087
1,789,CC(=O)Nc1ccccc1,c1ccccc1,-1.3300000429153442,-1.8280342817306519,-3.054331639604087
1,794,CC(=O)c1ccccc1,c1ccccc1,-1.2799999713897705,-1.781588077545166,-3.054331639604087
1,803,CCCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.4519999027252197,-3.0883543491363525,-3.054331639604087
1,814,CCOC(=O)c1ccccc1,c1ccccc1,-2.319999933242798,-2.860483169555664,-3.054331639604087
1,827,CON(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.569999933242798,-3.5714969635009766,-3.054331639604087
1,830,Cc1ccc(Br)cc1,c1ccccc1,-3.190000057220459,-3.477128267288208,-3.054331639604087
1,833,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.53000020980835,-5.089478492736816,-3.054331639604087
1,834,Cc1cc(C)c(O)c(C)c1,c1ccccc1,-2.049999952316284,-2.021933078765869,-3.054331639604087
1,835,c1ccccc1,c1ccccc1,-1.6399999856948853,-1.5412150621414185,-3.054331639604087
1,836,Clc1ccc(I)cc1,c1ccccc1,-4.03000020980835,-4.235167503356934,-3.054331639604087
1,837,COc1ccc(NC(=O)N(C)C)cc1Cl,c1ccccc1,-2.563999891281128,-3.5151970386505127,-3.054331639604087
1,838,CC(C)N(C(=O)CCl)c1ccccc1 ,c1ccccc1,-2.4800000190734863,-3.616990089416504,-3.054331639604087
1,839,C=Cc1ccccc1,c1ccccc1,-2.819999933242798,-2.7728261947631836,-3.054331639604087
1,841,Cc1ccccc1C,c1ccccc1,-2.799999952316284,-2.2692832946777344,-3.054331639604087
1,843,Oc1ccc(O)cc1,c1ccccc1,-0.17000031471252441,-0.7072756290435791,-3.054331639604087
1,847,c1(O)cc(O)ccc1CCCCCC,c1ccccc1,-2.5899999141693115,-3.4596216678619385,-3.054331639604087
1,853,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,c1ccccc1,-3.0999999046325684,-4.642409324645996,-3.054331639604087
1,854,Clc1cccc(Cl)c1,c1ccccc1,-3.0399999618530273,-4.0487380027771,-3.054331639604087
1,857,c1ccccc1SC,c1ccccc1,-2.390000104904175,-2.4134674072265625,-3.054331639604087
1,867,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,c1ccccc1,-6.960000038146973,-6.47917366027832,-3.054331639604087
1,876,Cc1cc(C)cc(O)c1,c1ccccc1,-1.399999976158142,-1.5054504871368408,-3.054331639604087
1,877,ClCC#CCOC(=O)Nc1cccc(Cl)c1,c1ccccc1,-4.369999885559082,-4.931485652923584,-3.054331639604087
1,878,CC(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.8429999351501465,-3.363903760910034,-3.054331639604087
1,881,CNc1ccccc1,c1ccccc1,-1.2799999713897705,-0.8810763359069824,-3.054331639604087
1,884,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,c1ccccc1,-1.4559999704360962,-3.2381043434143066,-3.054331639604087
1,886,Oc1cccc(Cl)c1,c1ccccc1,-0.7000000476837158,-2.797189235687256,-3.054331639604087
1,887,Clc1cccc(Br)c1,c1ccccc1,-3.2100000381469727,-4.084099769592285,-3.054331639604087
1,890,OCCOc1ccccc1,c1ccccc1,-0.7000000476837158,-1.5391838550567627,-3.054331639604087
1,897,CCc1ccccc1,c1ccccc1,-2.7699999809265137,-2.6559038162231445,-3.054331639604087
1,905,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-3.9000000953674316,-4.478123664855957,-3.054331639604087
1,912,COc1ccc(C=O)cc1,c1ccccc1,-1.4900000095367432,-2.0487072467803955,-3.054331639604087
1,913,CC(=O)Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.691999912261963,-3.000011682510376,-3.054331639604087
1,915,CC(=O)Nc1ccc(O)cc1,c1ccccc1,-1.0299999713897705,-1.899849534034729,-3.054331639604087
1,928,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,c1ccccc1,-3.8399999141693115,-4.849001884460449,-3.054331639604087
1,930,Cc1c(C)c(C)c(C)c(C)c1C,c1ccccc1,-5.230000019073486,-3.7374095916748047,-3.054331639604087
1,931,CC(C)c1ccc(C)cc1O,c1ccccc1,-2.2200000286102295,-2.830223560333252,-3.054331639604087
1,933,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,c1ccccc1,-4.659999847412109,-4.670546531677246,-3.054331639604087
1,950,CC(C)OC(=O)Nc1cccc(Cl)c1,c1ccccc1,-3.380000114440918,-4.041922569274902,-3.054331639604087
1,957,CC(O)c1ccccc1,c1ccccc1,-0.9200000762939453,-1.2457994222640991,-3.054331639604087
1,965,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,c1ccccc1,-6.63700008392334,-6.270455360412598,-3.054331639604087
1,967,Cc1cc(C)cc(C)c1,c1ccccc1,-3.4000000953674316,-3.1500494480133057,-3.054331639604087
1,968,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,c1ccccc1,-5.114999771118164,-6.535721302032471,-3.054331639604087
1,973,O=N(=O)c1ccccc1N(=O)=O,c1ccccc1,-3.0999999046325684,-3.0800821781158447,-3.054331639604087
1,980,Fc1ccc(F)cc1,c1ccccc1,-1.9700000286102295,-3.505328893661499,-3.054331639604087
1,982,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.679999828338623,-5.107449054718018,-3.054331639604087
1,985,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,c1ccccc1,-1.8300000429153442,-3.083500862121582,-3.054331639604087
1,993,Cc1ccc(cc1)N(=O)=O,c1ccccc1,-2.490000009536743,-2.9783027172088623,-3.054331639604087
1,999,Cc1ccc(O)cc1,c1ccccc1,-0.7300000190734863,-1.015078067779541,-3.054331639604087
1,1001,CN(C)c1ccccc1,c1ccccc1,-1.9199999570846558,-1.1924235820770264,-3.054331639604087
1,1013,CNC(=O)Oc1ccccc1C(C)C,c1ccccc1,-2.86299991607666,-3.149122476577759,-3.054331639604087
1,1016,COc1ccccc1Cl,c1ccccc1,-2.4600000381469727,-3.310586929321289,-3.054331639604087
1,1017,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,c1ccccc1,-6.090000152587891,-5.465941429138184,-3.054331639604087
1,1023,CC(C)c1ccc(C)cc1,c1ccccc1,-3.7699999809265137,-3.9792916774749756,-3.054331639604087
1,1024,Oc1c(Cl)cccc1Cl,c1ccccc1,-1.7899999618530273,-3.412566900253296,-3.054331639604087
1,1028,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,c1ccccc1,-2.1110000610351562,-3.5965452194213867,-3.054331639604087
1,1031,Brc1ccccc1Br,c1ccccc1,-3.5,-4.031689167022705,-3.054331639604087
1,1032,Oc1c(Cl)cc(Cl)cc1Cl,c1ccccc1,-2.3399999141693115,-4.090846061706543,-3.054331639604087
1,1033,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,c1ccccc1,-5.159999847412109,-3.616544485092163,-3.054331639604087
1,1040,Cc1ccc(O)cc1C,c1ccccc1,-1.3799999952316284,-1.33026123046875,-3.054331639604087
1,1044,Sc1ccccc1,c1ccccc1,-2.119999885559082,-2.18524432182312,-3.054331639604087
1,1045,CNC(=O)Oc1cc(C)cc(C)c1,c1ccccc1,-2.5810000896453857,-2.8956003189086914,-3.054331639604087
1,1048,NC(=O)c1ccccc1,c1ccccc1,-0.9600000381469727,-1.622636079788208,-3.054331639604087
1,1049,Clc1ccccc1Br,c1ccccc1,-3.190000057220459,-3.9845094680786133,-3.054331639604087
1,1053,Oc1cc(Cl)cc(Cl)c1,c1ccccc1,-1.3399999141693115,-3.5601303577423096,-3.054331639604087
1,1057,Cc1ccccc1,c1ccccc1,-2.2100000381469727,-1.9654085636138916,-3.054331639604087
1,1065,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-3.1500000953674316,-4.651801109313965,-3.054331639604087
1,1069,COc1ccccc1O,c1ccccc1,-1.9600000381469727,-1.6395012140274048,-3.054331639604087
1,1072,CCOC(=O)c1ccccc1C(=O)OCC,c1ccccc1,-2.3499999046325684,-3.7002251148223877,-3.054331639604087
1,1074,CC(C)Cc1ccccc1,c1ccccc1,-4.119999885559082,-3.8231770992279053,-3.054331639604087
1,1078,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,c1ccccc1,-3.369999885559082,-4.62141227722168,-3.054331639604087
1,1079,CCCc1ccccc1,c1ccccc1,-3.369999885559082,-3.325026512145996,-3.054331639604087
1,1083,Cc1cc(C)c(C)cc1C,c1ccccc1,-4.590000152587891,-3.398350715637207,-3.054331639604087
1,1089,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,c1ccccc1,-3.240000009536743,-3.6588993072509766,-3.054331639604087
1,1094,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,c1ccccc1,-4.239999771118164,-4.516054153442383,-3.054331639604087
1,1114,CCCCc1ccccc1,c1ccccc1,-4.059999942779541,-3.9510092735290527,-3.054331639604087
1,1121,N#Cc1ccccc1C#N,c1ccccc1,-2.380000114440918,-3.558617115020752,-3.054331639604087
1,1122,Cc1cccc(c1)N(=O)=O,c1ccccc1,-2.440000057220459,-2.970104694366455,-3.054331639604087
1,1127,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-4.521999835968018,-5.305424690246582,-3.054331639604087
2,0,OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,c1ccc(COC2CCCC(COC3CCCCO3)O2)cc1,-0.7699999809265137,-1.45319402217865,-2.7501582053095244
2,6,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,c1ccc(-c2ccccc2)cc1,-7.320000171661377,-7.305018901824951,-2.7501582053095244
2,9,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3,-4.420000076293945,-4.851419448852539,-2.7501582053095244
2,10,O=C1CCCN1,O=C1CCCN1,1.070000171661377,-0.6862583160400391,-2.7501582053095244
2,20,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.429999828338623,-7.28090763092041,-2.7501582053095244
2,28,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,C=C(c1ccccc1)c1ccccc1,-6.900000095367432,-6.925729274749756,-2.7501582053095244
2,34,Cc1cccc2c1Cc3ccccc32,c1ccc2c(c1)Cc1ccccc1-2,-5.21999979019165,-5.811740875244141,-2.7501582053095244
2,40,c1c(Cl)cccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.880000114440918,-4.73708438873291,-2.7501582053095244
2,43,CC(C)C1CCC(C)CC1O ,C1CCCCC1,-2.5299999713897705,-3.0194015502929688,-2.7501582053095244
2,48,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,C1=CC(c2ccccc2)C=CN1,-4.760000228881836,-4.020195484161377,-2.7501582053095244
2,52,c1ccc2c(c1)ccc3c4ccccc4ccc23,c1ccc2c(c1)ccc1c3ccccc3ccc21,-8.057000160217285,-6.865033149719238,-2.7501582053095244
2,53,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,O=c1cc[nH]c(=O)[nH]1,-2.5230000019073486,-3.3106119632720947,-2.7501582053095244
2,54,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.600000381469727,-7.8882670402526855,-2.7501582053095244
2,58,Cc1cc2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.570000171661377,-7.355083465576172,-2.7501582053095244
2,60,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-9.149999618530273,-9.215363502502441,-2.7501582053095244
2,64,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,O=C(Cn1ccnc1)NCc1ccccc1,-2.809999942779541,-2.899965524673462,-2.7501582053095244
2,69,Clc1ccccc1c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.269999980926514,-5.243494033813477,-2.7501582053095244
2,71,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,c1ccc(Oc2ccccc2)cc1,-5.460000038146973,-4.6889801025390625,-2.7501582053095244
2,72,CC1(C)C2CCC1(C)C(=O)C2,O=C1CC2CCC1C2,-1.9600000381469727,-2.776341676712036,-2.7501582053095244
2,77,Clc1cccc(c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.010000228881836,-6.1117448806762695,-2.7501582053095244
2,79,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,c1ccc(C2(Cn3cncn3)OCCO2)cc1,-3.493000030517578,-3.646933078765869,-2.7501582053095244
2,81,Cc1ncnc2nccnc12,c1cnc2ncncc2n1,-0.4660000801086426,-0.4340190887451172,-2.7501582053095244
2,86,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,O=C(Cc1ccccc1)OCc1cccc(Oc2ccccc2)c1,-6.875999927520752,-6.85838508605957,-2.7501582053095244
2,88,CC(C)C1CCC(C)CC1=O,O=C1CCCCC1,-2.3499999046325684,-3.3645756244659424,-2.7501582053095244
2,89,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.360000133514404,-3.9736812114715576,-2.7501582053095244
2,91,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.4600000381469727,-3.984935760498047,-2.7501582053095244
2,92,c1ccc2c(c1)c3cccc4cccc2c34,c1ccc2c(c1)-c1cccc3cccc-2c13,-6.0,-6.475944519042969,-2.7501582053095244
2,97,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,c1ccc(-c2ccccc2)cc1,-7.25,-6.7480363845825195,-2.7501582053095244
2,101,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,c1ccc2nccnc2c1,-5.429999828338623,-3.640021800994873,-2.7501582053095244
2,102,C1OC(O)C(O)C(O)C1O,C1CCOCC1,0.3899998664855957,-0.26250243186950684,-2.7501582053095244
2,107,Cc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.50600004196167,-1.3984028100967407,-2.7501582053095244
2,116,c1ccc2cnccc2c1,c1ccc2cnccc2c1,-1.4500000476837158,-1.6091917753219604,-2.7501582053095244
2,119,Clc1ccccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.539999961853027,-4.5836591720581055,-2.7501582053095244
2,134,CC1=CCC(CC1)C(C)=C,C1=CCCCC1,-4.260000228881836,-4.04995059967041,-2.7501582053095244
2,145,Oc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.9470000267028809,-0.7650598287582397,-2.7501582053095244
2,149,Fc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.0770000219345093,-1.8678052425384521,-2.7501582053095244
2,160,CSc1nnc(c(=O)n1N)C(C)(C)C,O=c1cnnc[nH]1,-2.253000020980835,-2.4330544471740723,-2.7501582053095244
2,161,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,-6.010000228881836,-5.065537452697754,-2.7501582053095244
2,166,Clc1ccc(cc1)c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.28000020980835,-5.3316264152526855,-2.7501582053095244
2,172,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,C1=C2CCCCC2C2CCC3CCCC3C2C1,-4.650000095367432,-4.713859558105469,-2.7501582053095244
2,181,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1,-8.600000381469727,-5.5062055587768555,-2.7501582053095244
2,188,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,C1=C2CCCCC2CC2CCC3C4CC5OCCCC5OC4CC3C12,-7.320000171661377,-5.523440361022949,-2.7501582053095244
2,206,O=c1[nH]cnc2nc[nH]c12 ,O=c1[nH]cnc2nc[nH]c12,-2.2960000038146973,-1.4617283344268799,-2.7501582053095244
2,213,CC12CCC(CC1)C(C)(C)O2 ,C1CC2CCC1CO2,-1.6399999856948853,-2.723979949951172,-2.7501582053095244
2,215,Clc1ccc(cc1)c2ccc(Cl)cc2 ,c1ccc(-c2ccccc2)cc1,-6.559999942779541,-5.4158735275268555,-2.7501582053095244
2,220,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.803999900817871,-7.930570125579834,-2.7501582053095244
2,224,COc2cnc1ncncc1n2,c1cnc2ncncc2n1,-1.1390000581741333,-1.0961978435516357,-2.7501582053095244
2,230,OC1CCCCC1,C1CCCCC1,-0.440000057220459,-1.4509937763214111,-2.7501582053095244
2,234,Cc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.619999885559082,-4.490847587585449,-2.7501582053095244
2,240,O=C1CCCCC1,O=C1CCCCC1,-0.5999999046325684,-1.227652907371521,-2.7501582053095244
2,248,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,-4.090000152587891,-4.031066417694092,-2.7501582053095244
2,259,Cc1c2ccccc2c(C)c3ccc4ccccc4c13,c1ccc2cc3c(ccc4ccccc43)cc2c1,-7.019999980926514,-7.679952621459961,-2.7501582053095244
2,260,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-5.1508026123046875,-2.7501582053095244
2,265,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,c1ccc(C(Cn2cncn2)c2ccccc2)cc1,-3.369999885559082,-2.8223376274108887,-2.7501582053095244
2,270,CCSC(=O)N(CC)C1CCCCC1 ,C1CCCCC1,-3.4000000953674316,-3.512010335922241,-2.7501582053095244
2,288,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.1529998779296875,-3.5836925506591797,-2.7501582053095244
2,289,Cc1ccc2c(ccc3ccccc32)c1,c1ccc2c(c1)ccc1ccccc12,-5.840000152587891,-6.020198822021484,-2.7501582053095244
2,297,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-9.15999984741211,-9.221824645996094,-2.7501582053095244
2,300,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-3.3239998817443848,-3.514370918273926,-2.7501582053095244
2,304,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,-4.639999866485596,-4.0939788818359375,-2.7501582053095244
2,312,C/C1CCC(\C)CC1,C1CCCCC1,-4.46999979019165,-3.9795358180999756,-2.7501582053095244
2,313,c1cnc2c(c1)ccc3ncccc23,c1cnc2c(c1)ccc1ncccc12,-2.680000066757202,-2.634213447570801,-2.7501582053095244
2,317,O=c1cc[nH]c(=O)[nH]1 ,O=c1cc[nH]c(=O)[nH]1,-1.4880000352859497,-1.2899671792984009,-2.7501582053095244
2,319,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.210000038146973,-7.322556972503662,-2.7501582053095244
2,322,O=C(Nc1ccccc1)Nc2ccccc2,O=C(Nc1ccccc1)Nc1ccccc1,-3.1500000953674316,-3.361135482788086,-2.7501582053095244
2,324,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.289999961853027,-5.990898609161377,-2.7501582053095244
2,336,o1c2ccccc2c3ccccc13,c1ccc2c(c1)oc1ccccc12,-4.599999904632568,-3.5884201526641846,-2.7501582053095244
2,341,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0.7400000095367432,-0.08750748634338379,-2.7501582053095244
2,363,C1CCC=CC1,C1=CCCCC1,-2.5899999141693115,-2.6228127479553223,-2.7501582053095244
2,370,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,O=C1NCCN1c1nncs1,-1.8769999742507935,-2.8218588829040527,-2.7501582053095244
2,386,Nc1nccs1 ,c1cscn1,-0.3600001335144043,-1.181764006614685,-2.7501582053095244
2,394,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,O=C(NCc1ccccc1)Nc1ccccc1,-3.3499999046325684,-3.6438710689544678,-2.7501582053095244
2,397,Clc1ccc(cc1Cl)c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-6.389999866485596,-5.393527030944824,-2.7501582053095244
2,400,CC1=C(SCCO1)C(=O)Nc2ccccc2,O=C(Nc1ccccc1)C1=COCCS1,-3.140000104904175,-2.5844082832336426,-2.7501582053095244
2,411,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.359999895095825,-3.734095335006714,-2.7501582053095244
2,415,C1CCOC1,C1CCOC1,0.49000000953674316,-0.8397516012191772,-2.7501582053095244
2,417,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.28000020980835,-6.557436943054199,-2.7501582053095244
2,418,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.809999942779541,-4.682118892669678,-2.7501582053095244
2,427,C1SC(=S)NC1(=O),O=C1CSC(=S)N1,-1.7699999809265137,-2.197948932647705,-2.7501582053095244
2,429,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,O=C1C2C3C4CC5C3C1C5C42,-5.258999824523926,-5.855344772338867,-2.7501582053095244
2,431,C1CCCCC1,C1CCCCC1,-3.0999999046325684,-3.0657265186309814,-2.7501582053095244
2,434,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,O=C1CCC2c3ccc4ccccc4c3CCC12,-5.239999771118164,-4.333830833435059,-2.7501582053095244
2,479,Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,O=C(OCc1ccccc1)C1CC1,-7.321000099182129,-7.866223335266113,-2.7501582053095244
2,497,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,-8.489999771118164,-8.095645904541016,-2.7501582053095244
2,499,C1Cc2cccc3cccc1c23,c1cc2c3c(cccc3c1)CC2,-4.630000114440918,-4.997376441955566,-2.7501582053095244
2,500,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-5.1508026123046875,-2.7501582053095244
2,502,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,O=c1[nH]c(=O)n(-c2ccccc2)o1,-2.819999933242798,-3.614286184310913,-2.7501582053095244
2,503,Oc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-3.4800000190734863,-2.783766269683838,-2.7501582053095244
2,507,COc1ncnc2nccnc12 ,c1cnc2ncncc2n1,-1.1100000143051147,-1.0450464487075806,-2.7501582053095244
2,511,CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,O=c1cc[nH]c(=O)[nH]1,-1.9809999465942383,-2.4013636112213135,-2.7501582053095244
2,512,Cc1c[nH]c2ccccc12 ,c1ccc2[nH]ccc2c1,-2.4200000762939453,-3.298400402069092,-2.7501582053095244
2,513,COc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.1100000143051147,-1.1139304637908936,-2.7501582053095244
2,515,C1N(C(=O)NCC(C)C)C(=O)NC1,O=C1NCCN1,-2.1500000953674316,-1.5962308645248413,-2.7501582053095244
2,517,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.699999809265137,-3.46284818649292,-2.7501582053095244
2,518,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,O=S(Nc1ccno1)c1ccccc1,-3.5899999141693115,-2.943127393722534,-2.7501582053095244
2,531,C1c2ccccc2c3ccccc13,c1ccc2c(c1)Cc1ccccc1-2,-5.0,-5.390671730041504,-2.7501582053095244
2,532,CC1CCCCC1,C1CCCCC1,-3.8499999046325684,-3.5389585494995117,-2.7501582053095244
2,535,CC1CCCO1,C1CCOC1,0.1099998950958252,-1.0987114906311035,-2.7501582053095244
2,547,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.570000171661377,-6.7349534034729,-2.7501582053095244
2,551,Cc2ncc1nccnc1n2,c1cnc2ncncc2n1,-0.11999988555908203,-0.4951338768005371,-2.7501582053095244
2,552,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,C1=C2CCC3C4CCCC4CCC3C2Cc2cnoc21,-5.506999969482422,-5.018596649169922,-2.7501582053095244
2,555,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,-4.080999851226807,-5.167766094207764,-2.7501582053095244
2,559,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.800000190734863,-7.2919416427612305,-2.7501582053095244
2,560,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.010000228881836,-7.843993663787842,-2.7501582053095244
2,568,Nc1ccc(cc1)c2ccc(N)cc2,c1ccc(-c2ccccc2)cc1,-2.700000047683716,-3.702874183654785,-2.7501582053095244
2,570,CCCCc1c(C)nc(NCC)[nH]c1=O,O=c1ccnc[nH]1,-3.0280001163482666,-3.1610336303710938,-2.7501582053095244
2,579,c1ccc(cc1)c2ccc(cc2)c3ccccc3,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,-7.110000133514404,-5.980556488037109,-2.7501582053095244
2,585,Nc1c(C)c[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.4579999446868896,-1.4347641468048096,-2.7501582053095244
2,586,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-7.206660747528076,-2.7501582053095244
2,603,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-11.600000381469727,-10.341776847839355,-2.7501582053095244
2,604,COc2c1occc1cc3ccc(=O)oc23 ,O=c1ccc2cc3ccoc3cc2o1,-3.6640000343322754,-3.439213752746582,-2.7501582053095244
2,610,CC2=CC(=O)c1ccccc1C2=O ,O=C1C=CC(=O)c2ccccc21,-3.0299999713897705,-2.860311508178711,-2.7501582053095244
2,611,c1ccc2c(c1)ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.260000228881836,-5.381753444671631,-2.7501582053095244
2,623,Nc3cc2c1ccccc1ccc2c4ccccc34 ,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.199999809265137,-6.545816421508789,-2.7501582053095244
2,640,CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1,-5.293000221252441,-5.3209333419799805,-2.7501582053095244
2,647,Cc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,-2.436000108718872,-2.279912233352661,-2.7501582053095244
2,656,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,O=C1CCCN1c1ccccc1,-4.046999931335449,-5.005143642425537,-2.7501582053095244
2,661,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-8.542722702026367,-2.7501582053095244
2,668,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.679999828338623,-7.977734088897705,-2.7501582053095244
2,669,Nc1cc[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.1549999713897705,-1.225945234298706,-2.7501582053095244
2,685,Cc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.8539999723434448,-0.42835187911987305,-2.7501582053095244
2,696,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.159999847412109,-3.7779765129089355,-2.7501582053095244
2,710,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.2699999809265137,-4.067111968994141,-2.7501582053095244
2,719,O=c1[nH]cnc2[nH]ncc12 ,O=c1[nH]cnc2[nH]ncc12,-2.2660000324249268,-1.0807623863220215,-2.7501582053095244
2,723,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-4.870999813079834,-4.198888301849365,-2.7501582053095244
2,724,O=C1NC(=O)c2ccccc12 ,O=C1NC(=O)c2ccccc21,-2.609999895095825,-2.483309030532837,-2.7501582053095244
2,727,Cn1ccc(=O)[nH]c1=O,O=c1cc[nH]c(=O)[nH]1,-0.8069998025894165,-1.0844905376434326,-2.7501582053095244
2,728,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.7300000190734863,-4.419189453125,-2.7501582053095244
2,729,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.46999979019165,-6.6457200050354,-2.7501582053095244
2,730,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,O=C1NCNc2ccccc21,-3.2899999618530273,-3.590665340423584,-2.7501582053095244
2,736,c1cccc2c3c(C)cc4ccccc4c3ccc12,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.590000152587891,-7.368074417114258,-2.7501582053095244
2,739,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,O=c1cc[nH]c(=O)[nH]1,-2.4839999675750732,-3.0273237228393555,-2.7501582053095244
2,753,C/C1CCCCC1\C,C1CCCCC1,-4.300000190734863,-3.9245896339416504,-2.7501582053095244
2,760,c1cC2C(=O)NC(=O)C2cc1,O=C1NC(=O)C2C=CC=CC12,-2.931999921798706,-2.0230207443237305,-2.7501582053095244
2,765,c1ccc2c(c1)cnc3ccccc23 ,c1ccc2c(c1)cnc1ccccc12,-2.7799999713897705,-3.493565320968628,-2.7501582053095244
2,774,Sc1nccc(=O)[nH]1 ,O=c1ccnc[nH]1,-2.2730000019073486,-1.004482388496399,-2.7501582053095244
2,776,CC1=CCCCC1,C1=CCCCC1,-3.2699999809265137,-2.85215425491333,-2.7501582053095244
2,780,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,-8.0,-7.923779487609863,-2.7501582053095244
2,797,CC2(C)C1CCC(C)(C1)C2=O,O=C1CC2CCC1C2,-1.850000023841858,-2.8572983741760254,-2.7501582053095244
2,798,COc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.9100000858306885,-1.0906552076339722,-2.7501582053095244
2,808,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2cccnc2Nc2ncccc21,-4.633999824523926,-3.2384068965911865,-2.7501582053095244
2,810,C1CCOCC1,C1CCOCC1,-0.029999971389770508,-1.227540135383606,-2.7501582053095244
2,812,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,O=c1ccc2ccccc2o1,-4.314000129699707,-4.184066295623779,-2.7501582053095244
2,824,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.420000076293945,-7.975546836853027,-2.7501582053095244
2,832,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,O=C1CNC(=O)N1c1ccccc1,-4.375999927520752,-4.124427795410156,-2.7501582053095244
2,849,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,O=c1ccc2ccccc2o1,-5.381999969482422,-5.49186897277832,-2.7501582053095244
2,850,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-7.010000228881836,-7.696622848510742,-2.7501582053095244
2,861,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21,-3.5899999141693115,-5.41441535949707,-2.7501582053095244
2,862,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.820000171661377,-7.992374420166016,-2.7501582053095244
2,870,c1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.34499979019165,-3.7793221473693848,-2.7501582053095244
2,871,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.710000038146973,-8.094593048095703,-2.7501582053095244
2,875,OCC1OC(O)(CO)C(O)C1O,C1CCOC1,0.6399998664855957,0.17864155769348145,-2.7501582053095244
2,879,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-8.9399995803833,-8.538793563842773,-2.7501582053095244
2,888,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,O=S1(=O)NC=Nc2ccccc21,-3.049999952316284,-3.8617868423461914,-2.7501582053095244
2,907,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.25,-6.076115131378174,-2.7501582053095244
2,908,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-7.98110818862915,-2.7501582053095244
2,911,Clc1cccc(Cl)c1c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-5.210000038146973,-5.267280578613281,-2.7501582053095244
2,917,CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,O=C1C=CC2C(=C1)CCC1C2CCC2C1CC1OCOC12,-4.309999942779541,-4.254293441772461,-2.7501582053095244
2,920,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,-4.743000030517578,-4.170726299285889,-2.7501582053095244
2,927,Nc1nc(=O)[nH]cc1F,O=c1nccc[nH]1,-0.972000002861023,-1.987476110458374,-2.7501582053095244
2,932,c2cnc1ncncc1n2,c1cnc2ncncc2n1,0.019999980926513672,-0.265026330947876,-2.7501582053095244
2,943,c2ccc1[nH]ccc1c2,c1ccc2[nH]ccc2c1,-1.5199999809265137,-2.7098329067230225,-2.7501582053095244
2,944,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1,-3.690000057220459,-4.440727233886719,-2.7501582053095244
2,947,CCC1CCCCC1,C1CCCCC1,-4.25,-3.937040328979492,-2.7501582053095244
2,962,Clc1ccc(cc1)c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.139999866485596,-5.966200351715088,-2.7501582053095244
2,964,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,c1ccc(Oc2ccccc2)cc1,-4.460000038146973,-4.126621246337891,-2.7501582053095244
2,970,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-6.5047712326049805,-2.7501582053095244
2,976,CC12CCC(CC1)C(C)(C)O2,C1CC2CCC1CO2,-1.7400000095367432,-2.723979949951172,-2.7501582053095244
2,981,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-2.6760001182556152,-3.0646443367004395,-2.7501582053095244
2,984,O=C2NC(=O)C1(CCCC1)C(=O)N2,O=C1NC(=O)C2(CCCC2)C(=O)N1,-2.3489999771118164,-2.0384669303894043,-2.7501582053095244
2,1004,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,-7.800000190734863,-7.938654899597168,-2.7501582053095244
2,1015,C1c2ccccc2c3ccc4ccccc4c13,c1ccc2c(c1)Cc1c-2ccc2ccccc12,-6.679999828338623,-6.836589813232422,-2.7501582053095244
2,1018,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,O=C1C=CC(=O)c2ccccc21,-5.03000020980835,-4.488308906555176,-2.7501582053095244
2,1021,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.889999866485596,-4.2712225914001465,-2.7501582053095244
2,1022,N(=Nc1ccccc1)c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,-4.449999809265137,-2.4122538566589355,-2.7501582053095244
2,1026,OC1C(O)C(O)C(O)C(O)C1O,C1CCCCC1,0.34999990463256836,-0.26918911933898926,-2.7501582053095244
2,1041,O(c1ccccc1)c2ccccc2,c1ccc(Oc2ccccc2)cc1,-3.9600000381469727,-2.9590086936950684,-2.7501582053095244
2,1042,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.5600004196167,-8.087289810180664,-2.7501582053095244
2,1050,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1,-0.7420001029968262,-2.636038064956665,-2.7501582053095244
2,1054,Cc1cccc2c1ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.849999904632568,-5.855629920959473,-2.7501582053095244
2,1085,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-3.3499999046325684,-4.252641677856445,-2.7501582053095244
2,1095,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,O=C1CC(c2ccccc2)Oc2ccccc21,-3.619999885559082,-2.2340517044067383,-2.7501582053095244
2,1098,N(Nc1ccccc1)c2ccccc2 ,c1ccc(NNc2ccccc2)cc1,-2.9200000762939453,-2.3013720512390137,-2.7501582053095244
2,1113,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,O=C(Nc1ccccc1)C1=COCCS1(=O)=O,-2.2809998989105225,-2.7533798217773438,-2.7501582053095244
2,1116,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,c1ccc(Sc2ccccc2)cc1,-6.236999988555908,-6.9041595458984375,-2.7501582053095244
2,1120,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.659999847412109,-8.525842666625977,-2.7501582053095244
3,1,Cc1occc1C(=O)Nc2ccccc2,O=C(Nc1ccccc1)c1ccoc1,-3.299999952316284,-2.7115249633789062,-2.858820754344979
3,3,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,-7.869999885559082,-8.357462882995605,-2.858820754344979
3,4,c1ccsc1,c1ccsc1,-1.3300000429153442,-1.3883094787597656,-2.858820754344979
3,7,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,c1ccc2c(c1)CCC1C2CCC2CCCC21,-5.03000020980835,-3.9626832008361816,-2.858820754344979
3,8,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,C1=CC2CC1C1C3CC(C4OC34)C21,-6.289999961853027,-6.812601089477539,-2.858820754344979
3,11,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.139999866485596,-4.681697368621826,-2.858820754344979
3,13,CCC1(C(=O)NCNC1=O)c2ccccc2,O=C1NCNC(=O)C1c1ccccc1,-2.640000104904175,-2.002156972885132,-2.858820754344979
3,21,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,-4.593999862670898,-2.8555192947387695,-2.858820754344979
3,26,Cn1c(=O)n(C)c2nc[nH]c2c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-1.3899999856948853,-0.8001103401184082,-2.858820754344979
3,36,N(c1ccccc1)c2ccccc2,c1ccc(Nc2ccccc2)cc1,-3.503999948501587,-3.4379091262817383,-2.858820754344979
3,38,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,C1CCNCC1,-4.150000095367432,-4.35174560546875,-2.858820754344979
3,47,c1ccccc1n2ncc(N)c(Br)c2(=O),O=c1cccnn1-c1ccccc1,-3.127000093460083,-2.1765856742858887,-2.858820754344979
3,49,c2c(C)cc1nc(C)ccc1c2 ,c1ccc2ncccc2c1,-1.940000057220459,-3.3907220363616943,-2.858820754344979
3,57,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,-4.139999866485596,-4.504027843475342,-2.858820754344979
3,65,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,O=C1C=C(C2CCC(c3ccccc3)CC2)C(=O)c2ccccc21,-5.931000232696533,-4.820690155029297,-2.858820754344979
3,66,CCNc1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.059999942779541,-3.16087007522583,-2.858820754344979
3,70,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,O=C1CN(N=Cc2ccco2)C(=O)N1,-3.380000114440918,-2.455343008041382,-2.858820754344979
3,73,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.36899995803833,-2.467710494995117,-2.858820754344979
3,76,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.886000156402588,-4.189560890197754,-2.858820754344979
3,94,Cc1cc(C)c2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-4.661892890930176,-2.858820754344979
3,104,CCc1cccc2ccccc12,c1ccc2ccccc2c1,-4.170000076293945,-4.802643299102783,-2.858820754344979
3,111,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-4.699999809265137,-4.1770524978637695,-2.858820754344979
3,115,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-2.5230000019073486,-0.7146906852722168,-2.858820754344979
3,128,c1ccncc1,c1ccncc1,0.7599999904632568,-0.4663126468658447,-2.858820754344979
3,130,Cc1ccncc1C,c1ccncc1,0.3599998950958252,-1.1223186254501343,-2.858820754344979
3,137,O=C2NC(=O)C1(CC1)C(=O)N2 ,O=C1NC(=O)C2(CC2)C(=O)N1,-1.8860000371932983,-1.9698598384857178,-2.858820754344979
3,139,Brc1cccc2ccccc12,c1ccc2ccccc2c1,-4.349999904632568,-4.703816890716553,-2.858820754344979
3,141,Cc1cccc(C)n1,c1ccncc1,0.4500000476837158,-1.0021247863769531,-2.858820754344979
3,143,Nc1cccc2ccccc12,c1ccc2ccccc2c1,-1.9199999570846558,-3.1783478260040283,-2.858820754344979
3,156,Oc2ccc1CCCCc1c2 ,c1ccc2c(c1)CCCC2,-1.9900000095367432,-2.35797119140625,-2.858820754344979
3,167,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.5229997634887695,-4.53216028213501,-2.858820754344979
3,174,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,O=C1CC(CCC2CCCCC2=O)CC(=O)N1,-1.1299999952316284,-2.658569097518921,-2.858820754344979
3,175,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.301000118255615,-4.360866069793701,-2.858820754344979
3,176,CC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-1.059999942779541,-2.889258861541748,-2.858820754344979
3,182,Cc1ccccc1n3c(C)nc2ccccc2c3=O,O=c1c2ccccc2ncn1-c1ccccc1,-2.924999952316284,-3.3011834621429443,-2.858820754344979
3,186,c1ccnnc1,c1ccnnc1,1.1000001430511475,-0.6288037300109863,-2.858820754344979
3,194,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,-2.2799999713897705,-2.714353084564209,-2.858820754344979
3,200,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.0940001010894775,-2.5470261573791504,-2.858820754344979
3,207,Oc2ccc1ncccc1c2 ,c1ccc2ncccc2c1,-2.1600000858306885,-1.9600762128829956,-2.858820754344979
3,216,Cc1cccnc1C,c1ccncc1,0.37999987602233887,-1.0328632593154907,-2.858820754344979
3,217,CC(=C)C1CC=C(C)C(=O)C1,O=C1C=CCCC1,-2.059999942779541,-3.119083881378174,-2.858820754344979
3,222,c1c(Br)ccc2ccccc12 ,c1ccc2ccccc2c1,-4.400000095367432,-4.854807376861572,-2.858820754344979
3,232,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.159999847412109,-3.9047939777374268,-2.858820754344979
3,235,CCNc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.8499999046325684,-2.893842935562134,-2.858820754344979
3,243,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-4.046000003814697,-3.3217203617095947,-2.858820754344979
3,245,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.7850000858306885,-3.430220603942871,-2.858820754344979
3,250,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.619999885559082,-3.437135934829712,-2.858820754344979
3,254,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.349999904632568,-4.24886417388916,-2.858820754344979
3,256,c1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.5999999046325684,-3.883600950241089,-2.858820754344979
3,258,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.0970001220703125,-3.394594192504883,-2.858820754344979
3,262,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-7.280000686645508,-5.38907527923584,-2.858820754344979
3,263,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.677999973297119,-4.018353462219238,-2.858820754344979
3,275,Ic1cccc2ccccc12,c1ccc2ccccc2c1,-4.550000190734863,-4.854844093322754,-2.858820754344979
3,279,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,c1ccc(-n2cccn2)cc1,-2.0899999141693115,-2.683461904525757,-2.858820754344979
3,293,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,O=C1CCC2C3=CCc4ccccc4C3CCC12,-5.2820000648498535,-3.8722517490386963,-2.858820754344979
3,294,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,O=S(=O)(NNc1ncccn1)c1ccccc1,-4.576000213623047,-3.8333003520965576,-2.858820754344979
3,298,OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,C1CCC(OCC2CCCC(OC3CCCO3)O2)OC1,-0.4100000858306885,0.2248837947845459,-2.858820754344979
3,323,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.605109691619873,-2.858820754344979
3,326,CCN(CC)C(=O)CSc1ccc(Cl)nn1,c1ccnnc1,-1.715999960899353,-3.493946075439453,-2.858820754344979
3,339,c3ccc2nc1ccccc1cc2c3,c1ccc2nc3ccccc3cc2c1,-3.6700000762939453,-4.456711769104004,-2.858820754344979
3,343,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,O=C(NN1CCc2ccccc21)c1ccccc1,-3.5859999656677246,-4.267522811889648,-2.858820754344979
3,344,CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,-6.005000114440918,-4.555941581726074,-2.858820754344979
3,351,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.7699999809265137,-4.409829139709473,-2.858820754344979
3,379,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,c1ccc(-c2cnc3ncncc3n2)cc1,-2.4040000438690186,-1.6198012828826904,-2.858820754344979
3,381,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,C1CC2OCOC2O1,-1.840000033378601,-1.7929447889328003,-2.858820754344979
3,383,COc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-2.4779999256134033,-2.880281448364258,-2.858820754344979
3,398,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,O=C(COc1nc2ccccc2s1)Nc1ccccc1,-4.873000144958496,-3.7046666145324707,-2.858820754344979
3,399,Oc1cccc2ncccc12 ,c1ccc2ncccc2c1,-2.5399999618530273,-2.075716733932495,-2.858820754344979
3,414,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3C=CC(C3)C21,-6.307000160217285,-7.192129135131836,-2.858820754344979
3,421,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.410999774932861,-3.717601776123047,-2.858820754344979
3,424,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.9519999027252197,-3.7390732765197754,-2.858820754344979
3,442,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.859999895095825,-3.730241298675537,-2.858820754344979
3,452,Clc1cccc2ccccc12,c1ccc2ccccc2c1,-3.930000066757202,-4.524571895599365,-2.858820754344979
3,459,c2ccc1ocnc1c2,c1ccc2ocnc2c1,-1.159999966621399,-1.6406277418136597,-2.858820754344979
3,465,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.605109691619873,-2.858820754344979
3,467,c2ccc1[nH]nnc1c2,c1ccc2[nH]nnc2c1,-0.7799999713897705,-1.901853322982788,-2.858820754344979
3,482,CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,O=C(CNc1ccccc1)OCc1cccc(Oc2ccccc2)c1,-8.003000259399414,-7.502498626708984,-2.858820754344979
3,488,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,O=c1oc2ccccc2cc1C1CCCc2ccccc21,-2.8399999141693115,-3.6123337745666504,-2.858820754344979
3,493,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-3.9348440170288086,-2.858820754344979
3,496,Nc2cccc3nc1ccccc1cc23 ,c1ccc2nc3ccccc3cc2c1,-4.21999979019165,-3.796696186065674,-2.858820754344979
3,510,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.46999979019165,-3.52333402633667,-2.858820754344979
3,514,CNC(=O)Oc1ccccc1C2OCCO2,c1ccc(C2OCCO2)cc1,-1.5699999332427979,-1.6876503229141235,-2.858820754344979
3,536,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,O=C1C=CC2CCC3CC(=O)OC3C2=C1,-3.0899999141693115,-3.8037827014923096,-2.858820754344979
3,537,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,c1ccc(OC2CCCCO2)cc1,-0.8500001430511475,-1.3643637895584106,-2.858820754344979
3,539,CCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-3.0399999618530273,-2.90264892578125,-2.858820754344979
3,549,CCNc1nc(NC(C)(C)C)nc(SC)n1,c1ncncn1,-4.0,-3.268778085708618,-2.858820754344979
3,554,Brc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.400000095367432,-4.854807376861572,-2.858820754344979
3,558,c1ccc2c(c1)sc3ccccc23,c1ccc2c(c1)sc1ccccc12,-4.380000114440918,-4.932007789611816,-2.858820754344979
3,578,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,O=C1C=C2CCC3C4CCC(=O)C4CC(=O)C3C2CC1,-3.4800000190734863,-3.5738797187805176,-2.858820754344979
3,582,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.799999952316284,-4.017065048217773,-2.858820754344979
3,584,CCc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-4.955258369445801,-2.858820754344979
3,587,c1c(NC(=O)c2ccccc2(I))cccc1,O=C(Nc1ccccc1)c1ccccc1,-4.210000038146973,-4.190362930297852,-2.858820754344979
3,588,Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,O=c1nc2[nH]c3ccccc3nc-2c(=O)[nH]1,-3.684999942779541,-3.0828006267547607,-2.858820754344979
3,593,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.9070000648498535,-3.645875930786133,-2.858820754344979
3,599,Oc1ccccn1,c1ccncc1,1.0199999809265137,-0.5043127536773682,-2.858820754344979
3,606,Cc1cccc2ccccc12,c1ccc2ccccc2c1,-3.700000047683716,-4.199560642242432,-2.858820754344979
3,607,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,c1ccc2ccccc2c1,-3.569999933242798,-4.262383460998535,-2.858820754344979
3,612,Cc1ccnc(C)c1,c1ccncc1,0.37999987602233887,-1.1851369142532349,-2.858820754344979
3,616,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,-4.889999866485596,-4.853366851806641,-2.858820754344979
3,622,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1,-4.445000171661377,-4.569638252258301,-2.858820754344979
3,627,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-3.590938091278076,-2.858820754344979
3,632,Cc1cccc2c(C)cccc12,c1ccc2ccccc2c1,-4.678999900817871,-4.497732162475586,-2.858820754344979
3,633,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.630000114440918,-1.9670872688293457,-2.858820754344979
3,634,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,-3.9600000381469727,-5.3243207931518555,-2.858820754344979
3,636,CCNc1nc(NC(C)C)nc(OC)n1,c1ncncn1,-2.0840001106262207,-2.5108535289764404,-2.858820754344979
3,642,Oc1cccc2cccnc12 ,c1ccc2ncccc2c1,-2.4200000762939453,-2.067750930786133,-2.858820754344979
3,643,C1CCc2ccccc2C1,c1ccc2c(c1)CCCC2,-4.369999885559082,-3.5851287841796875,-2.858820754344979
3,644,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,-2.9000000953674316,-3.58217716217041,-2.858820754344979
3,650,c1cc2ccc3cccc4ccc(c1)c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176000118255615,-6.809684753417969,-2.858820754344979
3,652,CC1(C)CON(Cc2ccccc2Cl)C1=O,O=C1CCON1Cc1ccccc1,-2.3380000591278076,-3.047639846801758,-2.858820754344979
3,655,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.4019999504089355,-3.904794216156006,-2.858820754344979
3,657,c1ccc2ncccc2c1,c1ccc2ncccc2c1,-1.2999999523162842,-2.5207483768463135,-2.858820754344979
3,659,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,-1.7999999523162842,-1.722231388092041,-2.858820754344979
3,662,O=C1NC(=O)C(=O)C(=O)N1 ,O=C1NC(=O)C(=O)C(=O)N1,-1.25,-1.3009698390960693,-2.858820754344979
3,674,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,-4.119999885559082,-4.020490646362305,-2.858820754344979
3,676,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.017999649047852,-9.364893913269043,-2.858820754344979
3,678,c1c(OC)c(OC)C2C(=O)OCC2c1,O=C1OCC2C=CC=CC12,-1.8990000486373901,-2.8707427978515625,-2.858820754344979
3,681,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,c1ccncc1,-5.670000076293945,-5.107921600341797,-2.858820754344979
3,686,CCNc1nc(Cl)nc(NCC)n1 ,c1ncncn1,-4.550000190734863,-2.423424005508423,-2.858820754344979
3,688,CSc1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-2.6760001182556152,-2.142221450805664,-2.858820754344979
3,703,Cc1ncc(N(=O)=O)n1CCO,c1c[nH]cn1,-1.2200000286102295,-1.502941608428955,-2.858820754344979
3,707,COCCCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-2.927999973297119,-3.0951051712036133,-2.858820754344979
3,716,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.071000099182129,-3.845564365386963,-2.858820754344979
3,725,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,-4.380000114440918,-3.8693971633911133,-2.858820754344979
3,732,C1CC=CC1,C1=CCCC1,-2.0999999046325684,-2.337859630584717,-2.858820754344979
3,740,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.499000072479248,-3.910902500152588,-2.858820754344979
3,746,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.753999948501587,-3.9388880729675293,-2.858820754344979
3,752,Oc1cccc2ccccc12,c1ccc2ccccc2c1,-2.2200000286102295,-2.7494521141052246,-2.858820754344979
3,754,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,c1ccc2nc(N3CCNCC3)ncc2c1,-3.638000011444092,-3.160762071609497,-2.858820754344979
3,755,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.850000381469727,-7.718791961669922,-2.858820754344979
3,756,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.269999980926514,-4.854561805725098,-2.858820754344979
3,761,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.680000066757202,-3.2828257083892822,-2.858820754344979
3,791,c1nccc(C(=O)NN)c1,c1ccncc1,0.009000062942504883,-1.1161624193191528,-2.858820754344979
3,792,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.460000038146973,-5.481174468994141,-2.858820754344979
3,799,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.639999866485596,-6.472400665283203,-2.858820754344979
3,801,c1ccc2c(c1)[nH]c3ccccc32,c1ccc2c(c1)[nH]c1ccccc12,-5.269999980926514,-4.746642112731934,-2.858820754344979
3,813,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.920000076293945,-8.116172790527344,-2.858820754344979
3,816,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.300000190734863,-4.344635486602783,-2.858820754344979
3,822,Cc1ncc(N(=O)=O)n1CCO ,c1c[nH]cn1,-1.2599999904632568,-1.502941608428955,-2.858820754344979
3,828,O=C2NC(=O)C1(CCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCC2)C(=O)N1,-3.059999942779541,-1.948230266571045,-2.858820754344979
3,829,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-0.8500001430511475,-2.6356663703918457,-2.858820754344979
3,844,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.954999923706055,-3.6284432411193848,-2.858820754344979
3,845,C1c2ccccc2c3cc4ccccc4cc13,c1ccc2c(c1)Cc1cc3ccccc3cc1-2,-8.039999961853027,-6.577942371368408,-2.858820754344979
3,852,O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,-3.930000066757202,-1.9111592769622803,-2.858820754344979
3,858,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.206999778747559,-4.577132225036621,-2.858820754344979
3,860,COC(=O)c1cccnc1 ,c1ccncc1,-0.46000003814697266,-1.6694445610046387,-2.858820754344979
3,864,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,c1ncncn1,-3.1500000953674316,-3.5722739696502686,-2.858820754344979
3,866,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,C=C(C(=C)c1ccccc1)c1ccccc1,-4.949999809265137,-3.275209426879883,-2.858820754344979
3,868,CCc1ccccn1,c1ccncc1,0.5099999904632568,-1.5294647216796875,-2.858820754344979
3,872,CN(C)c1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-3.364000082015991,-1.8775895833969116,-2.858820754344979
3,874,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,O=C1NC(=O)C2(CCCCCC2)C(=O)N1,-3.1679999828338623,-1.9391335248947144,-2.858820754344979
3,885,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.6040000915527344,-4.030910015106201,-2.858820754344979
3,894,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-4.429999828338623,-3.236419916152954,-2.858820754344979
3,899,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2C3C=CC(C3)C2C1,-6.316999912261963,-6.853592872619629,-2.858820754344979
3,904,CSc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-4.099999904632568,-3.2484419345855713,-2.858820754344979
3,906,Cc1cc2ccccc2cc1C,c1ccc2ccccc2c1,-4.71999979019165,-4.6898040771484375,-2.858820754344979
3,918,Nc2nc1[nH]cnc1c(=O)[nH]2 ,O=c1[nH]cnc2[nH]cnc12,-3.5829999446868896,-1.1706407070159912,-2.858820754344979
3,922,OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,O=C1NC(=O)C2C3C(C(c4ccccc4)c4ccccn4)=CC(C3=C(c3ccccc3)c3ccccn3)C12,-3.930999994277954,-6.2740325927734375,-2.858820754344979
3,925,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-3.359999895095825,-3.678065061569214,-2.858820754344979
3,936,O=N(=O)c1cccc2ccccc12,c1ccc2ccccc2c1,-3.5399999618530273,-3.9619760513305664,-2.858820754344979
3,946,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-3.7899999618530273,-3.30232834815979,-2.858820754344979
3,951,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.113999843597412,-4.08715295791626,-2.858820754344979
3,952,CNC(=O)Oc1cccc2ccccc12,c1ccc2ccccc2c1,-3.2239999771118164,-3.224526882171631,-2.858820754344979
3,954,Cc1cncc(C)c1,c1ccncc1,0.37999987602233887,-1.2776700258255005,-2.858820754344979
3,955,C1C=CCC=C1,C1=CCC=CC1,-2.059999942779541,-2.102888822555542,-2.858820754344979
3,963,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-6.019999980926514,-4.101733207702637,-2.858820754344979
3,990,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,c1ccc2[nH]cnc2c1,-4.882999897003174,-3.729175329208374,-2.858820754344979
3,997,Nc2cnn(c1ccccc1)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-2.878000020980835,-2.0029959678649902,-2.858820754344979
3,1010,CCNc1nc(NC(C)(C)C)nc(OC)n1,c1ncncn1,-3.239000082015991,-2.8944952487945557,-2.858820754344979
3,1014,O=C1NCCN1c2ncc(s2)N(=O)=O,O=C1NCCN1c1nccs1,-3.2200000286102295,-2.2016983032226562,-2.858820754344979
3,1025,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,C1CCC(OC2CCCO2)OC1,0.7899999618530273,0.10718846321105957,-2.858820754344979
3,1027,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.1699998378753662,-0.8988090753555298,-2.858820754344979
3,1034,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Cc2ccccc21,-4.798999786376953,-4.364678382873535,-2.858820754344979
3,1037,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),O=C1C2C=CC=CC2OC2C=CC=CC12,-2.943000078201294,-2.8842639923095703,-2.858820754344979
3,1038,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.875999927520752,-0.2152860164642334,-2.858820754344979
3,1043,NC(=O)c1cccnc1 ,c1ccncc1,0.6099998950958252,-1.3151519298553467,-2.858820754344979
3,1046,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2CC1C1CCCC21,-6.8600006103515625,-6.99974250793457,-2.858820754344979
3,1052,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.553999900817871,-3.626304864883423,-2.858820754344979
3,1058,Clc1cccc(n1)C(Cl)(Cl)Cl,c1ccncc1,-3.759999990463257,-4.0115742683410645,-2.858820754344979
3,1061,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,O=C1C=CC2(CC1)Oc1ccccc1C2=O,-3.246000051498413,-3.817821979522705,-2.858820754344979
3,1086,c1ccccc1NC(=O)c2c(O)cccc2,O=C(Nc1ccccc1)c1ccccc1,-3.5899999141693115,-2.666106939315796,-2.858820754344979
3,1090,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,-3.4600000381469727,-3.3138649463653564,-2.858820754344979
3,1100,Oc1ccncc1,c1ccncc1,1.0199999809265137,-0.22131681442260742,-2.858820754344979
3,1106,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,c1ccc(OCn2cncn2)cc1,-3.609999895095825,-3.5028998851776123,-2.858820754344979
3,1107,Cc1cc(no1)C(=O)NNCc2ccccc2,O=C(NNCc1ccccc1)c1ccon1,-2.4609999656677246,-2.4052093029022217,-2.858820754344979
3,1117,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,O=C1NC(c2ccccc2)c2ccccc21,-3.4509999752044678,-3.9566826820373535,-2.858820754344979
4,5,c2ccc1scnc1c2 ,c1ccc2scnc2c1,-1.5,-2.7391140460968018,-2.858058892596333
4,18,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,c1cncnc1,-3.640000104904175,-3.1945433616638184,-2.858058892596333
4,27,CCCCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-1.66100013256073,-2.2698075771331787,-2.858058892596333
4,32,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,O=C(Nc1ccccc1)Oc1ccccc1,-4.804999828338623,-4.316096305847168,-2.858058892596333
4,42,O=C2NC(=O)C1(CCC1)C(=O)N2,O=C1NC(=O)C2(CCC2)C(=O)N1,-1.6549999713897705,-2.0715789794921875,-2.858058892596333
4,51,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1,-2.1700000762939453,-2.4796714782714844,-2.858058892596333
4,62,CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-3.680000066757202,-2.2918195724487305,-2.858058892596333
4,67,NC(=O)c1cnccn1,c1cnccn1,-0.6670000553131104,-0.3578310012817383,-2.858058892596333
4,95,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,C(=Cc1ccccc1)c1ccccc1,-4.070000171661377,-3.8014354705810547,-2.858058892596333
4,98,C1OC1c2ccccc2 ,c1ccc(C2CO2)cc1,-1.600000023841858,-2.3762474060058594,-2.858058892596333
4,100,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.450000047683716,-4.1509222984313965,-2.858058892596333
4,109,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,c1ncc2ncn(C3CCCO3)c2n1,-1.2300000190734863,-1.9171521663665771,-2.858058892596333
4,114,Nc3ccc2cc1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-5.170000076293945,-4.849175930023193,-2.858058892596333
4,126,CCCCc1c(C)nc(nc1O)N(C)C ,c1cncnc1,-2.240000009536743,-2.1221439838409424,-2.858058892596333
4,127,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-7.336999893188477,-5.900015830993652,-2.858058892596333
4,131,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.430000066757202,-2.4068479537963867,-2.858058892596333
4,135,C1Cc2ccccc2C1,c1ccc2c(c1)CCC2,-3.0399999618530273,-3.494946002960205,-2.858058892596333
4,147,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.4679999351501465,-2.3801779747009277,-2.858058892596333
4,150,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,c1ncc2ccn(C3CCCO3)c2n1,-1.9500000476837158,-1.7105528116226196,-2.858058892596333
4,164,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.0429999828338623,-3.097309112548828,-2.858058892596333
4,177,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.174595594406128,-2.858058892596333
4,179,CCC1(CCC(=O)NC1=O)c2ccccc2 ,O=C1CCC(c2ccccc2)C(=O)N1,-2.3369998931884766,-2.719942092895508,-2.858058892596333
4,185,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.659999847412109,-4.5302839279174805,-2.858058892596333
4,195,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-5.696000099182129,-4.831532955169678,-2.858058892596333
4,219,COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,O=C1OCC2C(OC3CCC4OCOCC4O3)c3cc4c(cc3C(c3ccccc3)C12)OCO4,-3.571000099182129,-3.428711175918579,-2.858058892596333
4,225,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,O=C1Nc2cccnc2N(C2CC2)c2ncccc21,-3.190000057220459,-3.6084117889404297,-2.858058892596333
4,226,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,c1nc[nH]n1,-3.6579999923706055,-3.965407371520996,-2.858058892596333
4,231,O=C1NC(=O)NC(=O)C1(C)CC=C,O=C1CC(=O)NC(=O)N1,-1.159999966621399,-1.9286749362945557,-2.858058892596333
4,261,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-6.889999866485596,-5.873600006103516,-2.858058892596333
4,266,CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.130000114440918,-2.890526056289673,-2.858058892596333
4,272,CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-8.402000427246094,-5.881282806396484,-2.858058892596333
4,273,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.0160000324249268,-2.339066505432129,-2.858058892596333
4,282,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,O=C1CC(=O)NC(=O)N1,-2.7660000324249268,-2.060281276702881,-2.858058892596333
4,285,O=C1NC(=O)NC(=O)C1(CC)CC,O=C1CC(=O)NC(=O)N1,-2.4000000953674316,-1.9769465923309326,-2.858058892596333
4,286,C(Cc1ccccc1)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-4.619999885559082,-4.2029829025268555,-2.858058892596333
4,309,OC1CCCCCCC1,C1CCCCCCC1,-1.2899998426437378,-1.5039759874343872,-2.858058892596333
4,310,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.999000072479248,-4.387478828430176,-2.858058892596333
4,318,Nc1ncnc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-2.119999885559082,-1.7640318870544434,-2.858058892596333
4,320,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,c1ccc(C(c2cncnc2)C2CC2)cc1,-2.5959999561309814,-2.8992421627044678,-2.858058892596333
4,321,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,-8.229999542236328,-7.814123153686523,-2.858058892596333
4,331,C1CCCCCC1,C1CCCCCC1,-3.509999990463257,-3.22110915184021,-2.858058892596333
4,337,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,c1ccc2c(c1)CCO2,-3.4200000762939453,-2.422863483428955,-2.858058892596333
4,340,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-3.109999895095825,-2.0824317932128906,-2.858058892596333
4,346,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,O=C1NC(=O)C(C2=CCC3CCC2C3)C(=O)N1,-2.696000099182129,-3.015636682510376,-2.858058892596333
4,353,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,c1ccc(CCc2ccccc2)cc1,-4.429999828338623,-3.622028112411499,-2.858058892596333
4,358,Cc1c2ccccc2c(C)c3ccccc13,c1ccc2cc3ccccc3cc2c1,-6.570000171661377,-5.511379241943359,-2.858058892596333
4,360,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-4.328000068664551,-3.993866443634033,-2.858058892596333
4,364,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.0899999141693115,-2.585695266723633,-2.858058892596333
4,365,c1cncnc1,c1cncnc1,1.0999999046325684,1.7293705940246582,-2.858058892596333
4,373,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,O=C1c2ccccc2NCN1c1ccccc1,-3.7799999713897705,-4.247813701629639,-2.858058892596333
4,382,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,C(=Nc1ccccc1)NC=Nc1ccccc1,-5.46999979019165,-4.590147972106934,-2.858058892596333
4,389,c3ccc2c(O)c1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-4.730000019073486,-3.8352437019348145,-2.858058892596333
4,390,Cc1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.960000038146973,-5.64995813369751,-2.858058892596333
4,401,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,c1ccc2scnc2c1,-3.809999942779541,-3.972550868988037,-2.858058892596333
4,404,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,O=C1CC(=O)NC(=O)N1,-2.2300000190734863,-1.58792245388031,-2.858058892596333
4,405,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.630000114440918,-4.472008228302002,-2.858058892596333
4,409,OC1CCCCCC1,C1CCCCCC1,-0.8799999952316284,-1.1722471714019775,-2.858058892596333
4,412,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,c1nncs1,-2.359999895095825,-2.207933187484741,-2.858058892596333
4,420,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.420000076293945,-4.776147842407227,-2.858058892596333
4,422,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,O=C1NC(=O)C2CC=CCC12,-5.400000095367432,-3.3163247108459473,-2.858058892596333
4,425,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,O=C1CC(=O)NC(=O)N1,-2.3559999465942383,-2.491931438446045,-2.858058892596333
4,428,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,O=c1cc(-c2ccccc2)oc2ccccc12,-3.0829999446868896,-2.9783682823181152,-2.858058892596333
4,432,ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,C1=CC(C2C=CC=C2)C=C1,-7.2779998779296875,-8.236010551452637,-2.858058892596333
4,441,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,-0.24399995803833008,0.5270373821258545,-2.858058892596333
4,448,NC(=O)NC1NC(=O)NC1=O ,O=C1CNC(=O)N1,-1.600000023841858,-1.6269258260726929,-2.858058892596333
4,449,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,c1ccc(Nc2ccnc3ccccc23)cc1,-4.571000099182129,-3.8954081535339355,-2.858058892596333
4,450,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-6.31675910949707,-2.858058892596333
4,451,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.184000015258789,-4.844751358032227,-2.858058892596333
4,453,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Nc2ccccc21,-4.749000072479248,-4.488569736480713,-2.858058892596333
4,455,CCCC1CCCC1,C1CCCC1,-4.739999771118164,-4.083457946777344,-2.858058892596333
4,456,CCOC(=O)c1cncn1C(C)c2ccccc2,c1ccc(Cn2ccnc2)cc1,-4.735000133514404,-2.854339838027954,-2.858058892596333
4,458,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-8.017000198364258,-5.583356857299805,-2.858058892596333
4,468,CNC(=O)Oc1cccc2CC(C)(C)Oc12,c1ccc2c(c1)CCO2,-2.799999952316284,-2.9539215564727783,-2.858058892596333
4,471,c1ccccc1C(O)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-2.549999952316284,-2.483041286468506,-2.858058892596333
4,476,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,c1cncnc1,-1.9500000476837158,-1.5688053369522095,-2.858058892596333
4,481,ON=Cc1ccc(o1)N(=O)=O ,c1ccoc1,-2.190000057220459,-2.3122429847717285,-2.858058892596333
4,483,Nc1nc[nH]n1,c1nc[nH]n1,0.5220000743865967,0.4576296806335449,-2.858058892596333
4,486,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,O=c1[nH]c2ccccc2o1,-5.232999801635742,-5.07170295715332,-2.858058892596333
4,495,Nc1cc(nc(N)n1=O)N2CCCCC2 ,c1cc(N2CCCCC2)nc[nH+]1,-1.9889999628067017,-2.1084423065185547,-2.858058892596333
4,498,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-5.665999889373779,-5.560657501220703,-2.858058892596333
4,504,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,O=C(Nc1ccccc1)C1=COCCC1,-2.559999942779541,-3.264253854751587,-2.858058892596333
4,521,CC1CCCCC1NC(=O)Nc2ccccc2,O=C(Nc1ccccc1)NC1CCCCC1,-4.110000133514404,-3.945784091949463,-2.858058892596333
4,523,O=Cc1ccco1,c1ccoc1,-0.09999990463256836,-0.7476842403411865,-2.858058892596333
4,525,O=Cc2ccc1OCOc1c2 ,c1ccc2c(c1)OCO2,-1.6299999952316284,-2.4548704624176025,-2.858058892596333
4,529,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,c1ccc2c(c1)CCO2,-4.710000038146973,-3.7325172424316406,-2.858058892596333
4,530,O2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.671999931335449,-2.840141773223877,-2.858058892596333
4,541,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.816999912261963,-3.553070545196533,-2.858058892596333
4,543,OC(C(=O)c1ccccc1)c2ccccc2,O=C(Cc1ccccc1)c1ccccc1,-2.8499999046325684,-2.7736992835998535,-2.858058892596333
4,546,Cc2c(N)c(=O)n(c1ccccc1)n2C,O=c1cc[nH]n1-c1ccccc1,-0.623999834060669,-1.854097604751587,-2.858058892596333
4,561,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,O=c1oc2ccccc2cc1Cc1ccccc1,-3.8929998874664307,-3.066478729248047,-2.858058892596333
4,562,c1ccccc1C(O)C(O)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-1.9299999475479126,-1.7853668928146362,-2.858058892596333
4,571,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.3258883953094482,-2.858058892596333
4,576,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-3.180000066757202,-2.8363988399505615,-2.858058892596333
4,583,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,O=c1oc2ccccc2cc1Cc1ccccc1,-5.839000225067139,-3.3348145484924316,-2.858058892596333
4,591,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.290999889373779,-5.794527053833008,-2.858058892596333
4,592,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,O=C(Nc1ccccn1)C1=Cc2ccccc2S(=O)(=O)N1,-4.159999847412109,-2.8856828212738037,-2.858058892596333
4,594,C1CCCC1,C1CCCC1,-2.640000104904175,-2.4616451263427734,-2.858058892596333
4,602,Sc2nc1ccccc1s2 ,c1ccc2scnc2c1,-3.180000066757202,-3.7236313819885254,-2.858058892596333
4,615,CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-3.5899999141693115,-2.773956775665283,-2.858058892596333
4,621,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,C1=CNC=CN1,-4.190000057220459,-3.47099232673645,-2.858058892596333
4,624,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,O=C1CCC2C1CCC1c3ccccc3CCC12,-3.9549999237060547,-4.029781818389893,-2.858058892596333
4,625,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2ccccc2Nc2ncccc21,-4.705999851226807,-4.762633323669434,-2.858058892596333
4,626,CC1CO1,C1CO1,-0.5899999141693115,-0.8261702060699463,-2.858058892596333
4,637,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,-8.699000358581543,-7.892321586608887,-2.858058892596333
4,649,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,O=C1CC(=O)NC(=O)N1,-1.7079999446868896,-2.1952717304229736,-2.858058892596333
4,660,Clc2ccc1oc(=O)[nH]c1c2,O=c1[nH]c2ccccc2o1,-2.8310000896453857,-3.2739505767822266,-2.858058892596333
4,672,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,c1ccc(Cc2ccccc2)cc1,-6.510000228881836,-6.205514907836914,-2.858058892596333
4,675,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,O=C1C2CC2C(=O)N1c1ccccc1,-4.800000190734863,-4.110949993133545,-2.858058892596333
4,682,Cc1c2ccccc2cc3ccccc13,c1ccc2cc3ccccc3cc2c1,-5.889999866485596,-5.419177055358887,-2.858058892596333
4,683,Cc1cc(=O)n(c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0.7149999141693115,-1.8540540933609009,-2.858058892596333
4,691,O=C1NC(=O)NC(=O)C1(CC)CC=C,O=C1CC(=O)NC(=O)N1,-1.6139999628067017,-2.135845184326172,-2.858058892596333
4,694,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,c1ccc(Cc2ccccc2)cc1,-4.53000020980835,-4.380678653717041,-2.858058892596333
4,695,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.8499999046325684,-2.9058687686920166,-2.858058892596333
4,701,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.2100000381469727,-2.00923752784729,-2.858058892596333
4,702,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-4.210000038146973,-2.527261734008789,-2.858058892596333
4,706,c1ccoc1,c1ccoc1,-0.8199999332427979,0.5077211856842041,-2.858058892596333
4,708,CN(C)C(=O)NC1CC2CC1C3CCCC23,C1CC2C3CCC(C3)C2C1,-3.1710000038146973,-3.7803332805633545,-2.858058892596333
4,711,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.369999885559082,-3.0523521900177,-2.858058892596333
4,717,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.369999885559082,-5.114509105682373,-2.858058892596333
4,718,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,-9.331999778747559,-10.203023910522461,-2.858058892596333
4,721,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,c1ccc(Cc2ccccc2)cc1,-2.9800000190734863,-3.2804157733917236,-2.858058892596333
4,733,C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),O=C1NC(=O)C(C2C(=O)NC(=O)NC2=O)C(=O)N1,-1.9900000095367432,-1.2969685792922974,-2.858058892596333
4,744,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-8.175999641418457,-6.026713848114014,-2.858058892596333
4,745,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,O=C1CC(=O)N2c3ccccc3N=CN12,-3.5380001068115234,-3.3857645988464355,-2.858058892596333
4,749,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,-2.319999933242798,-3.1562185287475586,-2.858058892596333
4,750,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.019999980926514,-4.619998455047607,-2.858058892596333
4,768,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.349999904632568,-5.245631217956543,-2.858058892596333
4,771,C1CCCCCCC1,C1CCCCCCC1,-4.150000095367432,-3.5934059619903564,-2.858058892596333
4,772,O=C1NC(=O)NC(=O)C1(CC=C)CC=C,O=C1CC(=O)NC(=O)N1,-2.0769999027252197,-2.2763235569000244,-2.858058892596333
4,775,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1,-5.914999961853027,-5.712800025939941,-2.858058892596333
4,778,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,O=c1ccoc2cc3occc3cc12,-3.0209999084472656,-3.644399881362915,-2.858058892596333
4,779,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,O=C1CC(=O)NC(=O)N1,-2.6579999923706055,-2.380178451538086,-2.858058892596333
4,790,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,O=C1C=CC2=C3c4ccccc4OCC3CC2=C1,-2.700000047683716,-3.1580350399017334,-2.858058892596333
4,795,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,-5.400000095367432,-4.957225799560547,-2.858058892596333
4,805,O=C1CCC(=O)N1,O=C1CCC(=O)N1,0.2999999523162842,-0.4491446018218994,-2.858058892596333
4,807,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,c1cncnc1,-4.159999847412109,-2.6374621391296387,-2.858058892596333
4,809,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.680000066757202,-4.048285484313965,-2.858058892596333
4,819,c1ccc2cc3cc4ccccc4cc3cc2c1,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.600000381469727,-6.946633338928223,-2.858058892596333
4,823,CCCCCC1CCCC1,C1CCCC1,-6.079999923706055,-5.009166717529297,-2.858058892596333
4,825,O=C1NC(=O)NC(=O)C1(CC)C(C)C,O=C1CC(=O)NC(=O)N1,-2.1480000019073486,-2.009237766265869,-2.858058892596333
4,846,O=C1CNC(=O)N1 ,O=C1CNC(=O)N1,-0.40000009536743164,-0.5727386474609375,-2.858058892596333
4,851,CCCCC(=O)OC3(C(C)CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.710000038146973,-4.213433265686035,-2.858058892596333
4,855,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-7.150000095367432,-6.661822319030762,-2.858058892596333
4,863,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,O=C1COC(=O)N1c1ccccc1,-4.925000190734863,-3.816734790802002,-2.858058892596333
4,865,c1ccc2c(c1)c3ccccc3c4ccccc24,c1ccc2c(c1)c1ccccc1c1ccccc21,-6.72599983215332,-6.600313186645508,-2.858058892596333
4,883,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.880000114440918,-2.987715005874634,-2.858058892596333
4,889,O=C1NC(=O)NC(=O)C1(C)CC,O=C1CC(=O)NC(=O)N1,-1.2280000448226929,-1.7190264463424683,-2.858058892596333
4,891,C(c1ccccc1)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-4.079999923706055,-3.824411630630493,-2.858058892596333
4,893,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,c1ccc(CNc2ccccc2)cc1,-6.78000020980835,-6.9344964027404785,-2.858058892596333
4,898,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.253000020980835,-2.217339038848877,-2.858058892596333
4,900,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.6470000743865967,-2.4859490394592285,-2.858058892596333
4,901,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.024999618530273,-4.901790618896484,-2.858058892596333
4,916,c2ccc1[nH]ncc1c2 ,c1ccc2[nH]ncc2c1,-2.1600000858306885,-1.0977466106414795,-2.858058892596333
4,935,c2ccc1NCCc1c2 ,c1ccc2c(c1)CCN2,-1.0399999618530273,-2.392350435256958,-2.858058892596333
4,938,Nc1nc(O)nc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-3.4010000228881836,-2.5290586948394775,-2.858058892596333
4,939,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,O=c1oc2ccccc2cc1C(CCc1ccc(-c2ccccc2)cc1)c1ccccc1,-4.445000171661377,-5.9153151512146,-2.858058892596333
4,949,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,O=C(c1ccccc1)c1ccc2nc[nH]c2c1,-3.880000114440918,-4.718027114868164,-2.858058892596333
4,961,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.283999919891357,-4.853689193725586,-2.858058892596333
4,966,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.240000009536743,-3.534670829772949,-2.858058892596333
4,971,O=C1NC(=O)NC(=O)C1(C)C,O=C1CC(=O)NC(=O)N1,-1.7419999837875366,-1.556801676750183,-2.858058892596333
4,977,Cc2cccc3sc1nncn1c23 ,c1ccc2c(c1)sc1nncn12,-2.069999933242798,-3.350048065185547,-2.858058892596333
4,986,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-5.239999771118164,-5.644320011138916,-2.858058892596333
4,987,CN(C)C(=O)NC1CCCCCCC1,C1CCCCCCC1,-2.2179999351501465,-2.479339599609375,-2.858058892596333
4,988,ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,C1C2C3C4CC5C3C1C5C24,-6.800000190734863,-7.4199628829956055,-2.858058892596333
4,991,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,O=c1cc[nH]n1-c1ccccc1,-0.3640000820159912,-2.3021280765533447,-2.858058892596333
4,995,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.570000171661377,-3.542173385620117,-2.858058892596333
4,996,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,c1ccc(Cc2ccccc2)cc1,-4.929999828338623,-4.792857646942139,-2.858058892596333
4,1002,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,-5.190000057220459,-4.470697402954102,-2.858058892596333
4,1008,CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-5.61299991607666,-2.676565647125244,-2.858058892596333
4,1019,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-6.31675910949707,-2.858058892596333
4,1030,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,C1CC2CCC3C4CC5SC5CC4CCC3C2C1,-5.409999847412109,-5.893138885498047,-2.858058892596333
4,1036,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.5929999351501465,-2.336024761199951,-2.858058892596333
4,1039,CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,O=C1C=C2CCC3C(CCC4C3CCC43CCC(=O)O3)C2CC1,-4.172999858856201,-4.5148444175720215,-2.858058892596333
4,1059,C1CCC=CCC1,C1=CCCCCC1,-3.180000066757202,-2.6802680492401123,-2.858058892596333
4,1067,CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.900000095367432,-2.985147476196289,-2.858058892596333
4,1070,CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.098999977111816,-3.087949752807617,-2.858058892596333
4,1084,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.800000190734863,-4.826347351074219,-2.858058892596333
4,1093,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,-2.9820001125335693,-2.3506147861480713,-2.858058892596333
4,1096,O=C(c1ccccc1)c2ccccc2,O=C(c1ccccc1)c1ccccc1,-3.119999885559082,-3.6580498218536377,-2.858058892596333
4,1102,CC1CCCC1,C1CCCC1,-3.299999952316284,-3.051668643951416,-2.858058892596333
4,1104,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.927999973297119,-3.723043203353882,-2.858058892596333
4,1109,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,c1ccc(Cc2ccccc2)cc1,-3.953000068664551,-2.928555488586426,-2.858058892596333
4,1110,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,O=C(Nc1ccccc1)Oc1ccccc1,-4.631999969482422,-4.201334476470947,-2.858058892596333
4,1111,O=C1c2ccccc2C(=O)c3ccccc13,O=C1c2ccccc2C(=O)c2ccccc21,-5.190000057220459,-4.0931196212768555,-2.858058892596333
4,1115,O=C1NC(=O)C(=O)N1 ,O=C1NC(=O)C(=O)N1,-0.40000009536743164,-1.623549461364746,-2.858058892596333