predictions.csv

fold_idx,row_idx,smiles,scaffold_id,true_logS,predicted_logS
0,2,CC(C)=CCCC(C)=CC(=O),,-2.059999942779541,-1.7804935572418992
0,12,CCCC=C,,-2.680000066757202,-1.6778159135391795
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0,15,CC(C)Cl,,-1.409999966621399,-1.3042408399172256
0,16,CCC(C)CO,,-0.4699999988079071,-0.6277313051222428
0,19,CCCCCCCCCC(C)O,,-2.940000057220459,-3.293530568655234
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0,25,CCCCCCCO,,-1.809999942779541,-1.6259518885121989
0,29,CCCCCCCC(=O)OC,,-3.1700000762939453,-2.088039826654315
0,31,CCOP(=S)(OCC)SCSC(C)(C)C,,-4.755000114440918,-3.989287283549649
0,33,ClC(=C)Cl,,-1.6399999856948853,-1.1580410455968986
0,35,CCCCC=O,,-0.8500000238418579,-0.8732593798063082
0,39,CCCCCCCI,,-4.809999942779541,-4.4790301229295135
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0,50,CCCCCCC#C,,-3.6600000858306885,-4.311815918960685
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0,59,CCCC(=O)C,,-0.1899999976158142,-0.7634091546166113
0,61,CCCOC(=O)CC,,-0.8199999928474426,-1.019792878099735
0,68,CCC(Br)(CC)C(=O)NC(N)=O,,-2.680000066757202,-1.6116275065242593
0,74,CCCCC(=O)OCC,,-2.25,-1.3346122509779903
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0,78,CCCBr,,-1.7300000190734863,-2.24038547676886
0,80,COP(=S)(OC)SCC(=O)N(C)C=O,,-1.9950000047683716,-1.1051742171750134
0,82,NC(=S)N,,0.3199999928474426,-0.11806554113840395
0,85,ClC(Cl)(Cl)C(Cl)(Cl)Cl,,-3.6700000762939453,-3.8326184030160464
0,87,CCCN(=O)=O,,-0.800000011920929,-1.0996974608026004
0,93,CCCOC(C)C,,-1.340000033378601,-1.4191232050343663
0,103,ClCCl,,-0.6299999952316284,-0.8202712484195454
0,105,COC=O,,0.5799999833106995,0.30566045518084906
0,108,CC(C)C,,-2.549999952316284,-1.567537865840885
0,112,CCCCC,,-3.180000066757202,-2.5215896716530497
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0,129,CCCCCCCBr,,-4.429999828338623,-4.4091255440085115
0,133,CCOC(=O)CC(=O)OCC,,-0.8199999928474426,-0.9395860045421642
0,140,CC/C=C/C,,-2.5399999618530273,-1.2061183400210957
0,142,ClC=C(Cl)Cl,,-1.9600000381469727,-1.4426494559575742
0,146,CO,,1.5700000524520874,0.8788440278373217
0,148,CCC(=O)C,,0.5199999809265137,-0.3842668306773307
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0,155,CCCOC(=O)C,,-0.7200000286102295,-0.7789741131417651
0,157,NC(=O)CCl ,,-0.019999999552965164,-0.2775837727399266
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0,168,CCN(=O)=O,,-0.2199999988079071,-0.7911773847199521
0,171,CCCC(C)(COC(N)=O)COC(N)=O ,,-1.8070000410079956,-1.7269543672666834
0,173,CI,,-1.0,-0.9723380466984954
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0,180,CCC(C)CC,,-3.680000066757202,-2.8395574847322473
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0,204,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,,-3.4079999923706055,-2.616926552865695
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0,209,CCCCl,,-1.4700000286102295,-1.70903886174781
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0,233,OCC(O)C(O)C(O)C(O)CO ,,0.05999999865889549,1.65349152744826
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0,267,CCCCBr,,-2.369999885559082,-2.891280029906766
0,269,CC(C)CC(=O)C,,-0.7400000095367432,-0.9727150041192307
0,276,OCC(O)C(O)C(O)C(O)CO,,1.090000033378601,1.65349152744826
0,277,CCS,,-0.6000000238418579,-0.6471868991802547
0,278,ClCC(Cl)Cl,,-1.4800000190734863,-1.7795268789331484
0,284,CCCCCCCCl,,-4.0,-4.045722038122731
0,287,ClC(Cl)C(Cl)Cl,,-1.7400000095367432,-2.1697348362859863
0,292,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,,0.5230000019073486,-2.1608375537794595
0,296,CCCCCCCl,,-3.119999885559082,-3.5248740799331375
0,299,CCCCCCCCCCCCCCCCCCCCCCCCCC,,-8.333999633789062,-11.088625218759862
0,301,CC(Cl)Cl,,-1.2899999618530273,-1.1161562433657672
0,307,ClC(Cl)(Cl)Cl,,-2.309999942779541,-2.1285599705305733
0,314,COC(C)(C)C,,-0.23999999463558197,-0.9645719989132324
0,316,CCCCCCCCCCCCCCCCO,,-7.0,-5.585844527593069
0,327,CCC(C)(C)CO,,-1.0399999618530273,-0.9779496378406329
0,328,CCCOC(=O)CCC,,-1.75,-1.3145967784944377
0,332,CCCOC=O,,-0.49000000953674316,-0.5105118039965437
0,335,CC(C)CC(C)C,,-4.260000228881836,-3.0838022429151284
0,347,CCCCCCCCCC(=O)OCC,,-4.099999904632568,-3.374544034437429
0,349,CCCOCC,,-0.6600000262260437,-1.19815366467183
0,350,CC(C)O,,0.4300000071525574,0.24612631319939515
0,352,ClC(Br)Br,,-1.899999976158142,-1.8644973102558884
0,354,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,,-3.369999885559082,-2.274662746642935
0,356,C/C=C/C=O,,0.3199999928474426,-0.1706900052699063
0,359,CCCCCC(=O)OC,,-1.8700000047683716,-1.2734132137216227
0,367,CCC(=O)OC,,-0.14000000059604645,-0.3898189785338908
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0,388,CCCC(O)CC,,-0.800000011920929,-0.9222681940105915
0,393,CCCCCCCC(C)O,,-2.740000009536743,-2.3307969018369175
0,395,CCCC(=O)CC,,-0.8299999833106995,-1.1221856289825531
0,403,ClCBr,,-0.8899999856948853,-1.313793569221025
0,430,CCN(CC)C(=S)SSC(=S)N(CC)CC,,-4.860000133514404,-4.41888982858273
0,435,CCCCCCCCO,,-2.390000104904175,-2.108854642181324
0,436,CCSCC,,-1.340000033378601,-1.9595425327462084
0,437,ClCCCl,,-1.059999942779541,-1.523960500626715
0,438,CCC(C)(C)Cl,,-2.509999990463257,-2.5833389217600677
0,439,ClCCBr,,-1.3200000524520874,-2.0522061575834734
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0,446,CCC(C)(O)CC,,-0.36000001430511475,-0.8905448106619973
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0,460,CCCCCO,,-0.6000000238418579,-0.7226607823532474
0,463,ClCCC#N ,,-0.28999999165534973,-1.3512271325756409
0,470,CC(C)C(C)O,,-0.18000000715255737,-0.45351825837509674
0,472,CCCCCCCCCC(=O)OC,,-4.690000057220459,-2.888255671523482
0,474,CC(C)CBr,,-2.430000066757202,-2.5295090396200153
0,475,CCI,,-1.600000023841858,-1.6035849024774378
0,477,CCCCCCBr,,-3.809999942779541,-3.9094784202431225
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0,484,BrC(Br)Br,,-1.909999966621399,-2.5542481993723136
0,485,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,,-0.2199999988079071,-0.9532439451413937
0,490,CC(C)Br,,-1.590000033378601,-1.7750155926726248
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0,494,CCC,,-1.940000057220459,-1.284517751074115
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0,577,BrC(Cl)Cl,,-1.5399999618530273,-1.3634156641521198
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0,600,CC,,-1.3600000143051147,-0.7079161894969372
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0,929,CCCCCC(C)(C)O,,-1.7200000286102295,-1.748122580375632
0,934,C,,-0.8999999761581421,-0.18958282122991044
0,937,CCC(C)C(=O)C,,-0.6700000166893005,-1.0194396013374818
0,940,CN(=O)=O,,0.25999999046325684,-0.539443044398602
0,941,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,,-4.880000114440918,-4.173770486896853
0,942,C=CCCC=C,,-2.680000066757202,-1.6852481365316565
0,945,CCCCC=C,,-3.2300000190734863,-2.3668307691276818
0,948,CCCCCCCC(=O)C,,-2.5799999237060547,-2.4113057037901346
0,953,C#C,,0.28999999165534973,-0.3493455918761659
0,956,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,,-2.5179998874664307,-2.5220833408905894
0,958,CC(Cl)CCl,,-1.600000023841858,-1.906820687947683
0,959,CCCC=C(CC)C=O,,-2.4600000381469727,-1.625584355026982
0,960,CCOP(=S)(OCC)SCCSCC,,-4.230000019073486,-3.787080557164838
0,969,CCCCCCCCCCCCCCCO,,-6.349999904632568,-5.20001422992789
0,972,CC(C)I,,-2.0899999141693115,-1.8596416878898854
0,974,CC(C)C(=O)C,,-0.11999999731779099,-0.6865475365286939
0,975,CCCCCCCCCCCCCCCC,,-8.399999618530273,-7.32941250769014
0,978,CCCCCCC(=O)C,,-2.049999952316284,-1.9416322224738387
0,979,CCCCCCCCC(=O)OC,,-3.380000114440918,-2.4910370310630854
0,983,CCO,,1.100000023841858,0.5010833978286593
0,989,CCCCCCCCBr,,-5.059999942779541,-4.887456480754361
0,992,CCC(O)CC,,-0.23999999463558197,-0.5125635639064559
0,994,CC(C)CCCO,,-1.1399999856948853,-0.9880216501554324
0,998,CCC(C)(C)O,,0.15000000596046448,-0.5016960747781565
0,1000,CCOC=O,,0.15000000596046448,-0.15881198028678956
0,1003,CCCCS,,-2.180000066757202,-1.9262344783942928
0,1005,ClC(=C(Cl)Cl)Cl,,-2.5399999618530273,-2.4342359512016483
0,1006,CCC(=O)CC,,-0.2800000011920929,-0.770038772434106
0,1007,C=CC#N,,0.15000000596046448,-0.3883413537724829
0,1009,CCCCC(=O)C,,-0.800000011920929,-1.1462804573487033
0,1011,CCCCC(C)CC,,-5.159999847412109,-3.848165480227653
0,1012,BrCCBr,,-1.6799999475479126,-2.6216891440733754
0,1020,COC(=O)C=C,,-0.2199999988079071,-0.470601195436827
0,1029,CCC(O)(CC)CC,,-0.8500000238418579,-1.23096104224441
0,1035,CC(C)C(=O)C(C)C,,-1.2999999523162842,-1.2557264198685991
0,1047,CSSC,,-1.440000057220459,-0.6605705790919618
0,1051,CCCCC(O)CC,,-1.4700000286102295,-1.3392164475771504
0,1055,CCCCC(CC)CO,,-2.109999895095825,-2.00234218164074
0,1056,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,,-4.285999774932861,-3.491284394892846
0,1060,CN(C)C(=S)SSC(=S)N(C)C ,,-3.9000000953674316,-2.3579530594103084
0,1062,CCCCCCCCCCO,,-3.630000114440918,-3.0955059855009983
0,1063,CCC(C)(C)CC,,-4.230000019073486,-3.117855211041898
0,1064,CNC(=O)C(C)SCCSP(=O)(OC)(OC),,1.1440000534057617,-1.6835837245354872
0,1066,CCCC=O,,-0.009999999776482582,-0.5143123080435466
0,1068,CCCC,,-2.569999933242798,-1.8856290358196246
0,1071,ClC(Cl)C(Cl)(Cl)Cl,,-2.5999999046325684,-2.9185332056881217
0,1073,CC(C)CO,,0.10000000149011612,-0.2386636439671288
0,1075,ICI,,-2.3399999141693115,-2.2288070846073538
0,1076,CCCC(O)CCC,,-1.399999976158142,-1.3095428910234905
0,1077,CCCCCOC(=O)C,,-1.8899999856948853,-1.335372931721884
0,1080,FC(F)(Cl)C(F)(F)Cl,,-2.740000009536743,-2.096375297620323
0,1081,CC=CC=O,,0.3199999928474426,-0.17297639701028888
0,1082,CN(C)C(=O)N(C)C ,,0.9399999976158142,-0.2584263616672908
0,1087,CCN(CC)C(=S)SCC(Cl)=C,,-3.390000104904175,-3.5137442610613214
0,1088,ClCC,,-1.059999942779541,-0.9771942731629291
0,1091,CC/C=C\C,,-2.5399999618530273,-1.2078968058009747
0,1092,CNC(=O)ON=C(CSC)C(C)(C)C ,,-1.6200000047683716,-1.59755744997563
0,1097,CCCCCCCCCCCCCCCCCCCC,,-8.17199993133545,-8.831417715202035
0,1099,CCC(CC)CO,,-1.1699999570846558,-1.0741385394798892
0,1101,Cl\C=C/Cl,,-1.2999999523162842,-0.6987239861365593
0,1103,CC(C)CC(C)O,,-0.800000011920929,-0.7923773658426261
0,1105,CC(C)(C)CO,,-0.4000000059604645,-0.5916709783202152
0,1108,CC=C,,-1.0800000429153442,-0.2606687750419212
0,1112,CCCCCCC(C)O,,-2.0899999141693115,-1.8459426685973708
0,1118,CC(C)COC(=O)C,,-1.2100000381469727,-0.9541894800050712
0,1119,CC(C)C(C)(C)C,,-4.360000133514404,-2.9377010072537644
0,1123,FC(F)(F)C(Cl)Br ,,-1.7100000381469727,-1.8642339233401182
0,1124,CNC(=O)ON=C(SC)C(=O)N(C)C,,0.10599999874830246,-0.9355269463668372
0,1125,CCSCCSP(=S)(OC)OC,,-3.0910000801086426,-2.7595899549729066
0,1126,CCC(C)C,,-3.180000066757202,-2.257613759913008
1,17,N#Cc1ccccc1,c1ccccc1,-1.0,-2.062296378317422
1,23,CCOc1ccc(NC(=O)C)cc1,c1ccccc1,-2.3499999046325684,-2.7212540924392568
1,24,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.46999979019165,-3.841881125376175
1,30,CCc1ccc(CC)cc1,c1ccccc1,-3.75,-4.0813882483670305
1,37,CN(C)C(=O)SCCCCOc1ccccc1,c1ccccc1,-3.927000045776367,-3.630191451148707
1,46,CC(=O)Nc1ccc(Br)cc1,c1ccccc1,-3.0829999446868896,-2.9423360158015863
1,55,Cc1ccccc1O,c1ccccc1,-0.6200000047683716,-1.1231327116184406
1,63,Nc1ccc(O)cc1,c1ccccc1,-0.800000011920929,-1.262527547393161
1,83,Cc1ccc(C)cc1,c1ccccc1,-2.7699999809265137,-2.65068485844991
1,84,CCc1ccccc1CC,c1ccccc1,-3.2799999713897705,-3.7450074487601697
1,90,O=N(=O)c1c(Cl)c(Cl)ccc1,c1ccccc1,-3.4800000190734863,-3.291735763848676
1,96,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,c1ccccc1,-5.639999866485596,-5.5397572262498365
1,99,CC(C)c1ccccc1,c1ccccc1,-3.2699999809265137,-3.295845205984923
1,106,Oc1ccccc1N(=O)=O,c1ccccc1,-1.7400000095367432,-2.109207207429113
1,110,Oc1c(I)cc(C#N)cc1I,c1ccccc1,-3.609999895095825,-3.6157675951140895
1,113,c1ccccc1O,c1ccccc1,0.0,-0.7567976158063519
1,117,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,c1ccccc1,-4.432000160217285,-4.9974587528489725
1,118,CCCCCCc1ccccc1,c1ccccc1,-5.210000038146973,-4.912595693420849
1,122,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-5.650000095367432,-5.314438444347553
1,123,Oc1cccc(c1)N(=O)=O,c1ccccc1,-1.0099999904632568,-2.169176978725654
1,132,CCSCc1ccccc1OC(=O)NC ,c1ccccc1,-2.0899999141693115,-3.6110624566763723
1,136,CC(C)(C)c1ccc(O)cc1,c1ccccc1,-2.4100000858306885,-3.1372268234638683
1,138,Clc1cccc(I)c1,c1ccccc1,-3.549999952316284,-3.7970951931137056
1,144,Cc1cccc(C)c1,c1ccccc1,-2.819999933242798,-2.5418112930189425
1,151,Oc1cccc(O)c1,c1ccccc1,0.8100000023841858,-0.8926364712655581
1,158,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,c1ccccc1,-6.619999885559082,-5.091939323292743
1,159,Cc1ccc(Cl)cc1,c1ccccc1,-3.0799999237060547,-3.1037712073241455
1,163,CCCCOC(=O)c1ccc(N)cc1,c1ccccc1,-3.0820000171661377,-3.4230861532625045
1,169,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-6.124000072479248,-4.369005062192905
1,170,Clc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-4.570000171661377,-4.763207581973884
1,184,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.751999855041504,-5.900247395853037
1,187,Clc1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,-4.630000114440918,-4.8259335265946
1,189,Nc1ccccc1O,c1ccccc1,-0.7200000286102295,-1.1466006878767563
1,191,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,c1ccccc1,-1.6009999513626099,-3.068557563948429
1,192,CNC(=O)Oc1ccccc1OC(C)C,c1ccccc1,-2.049999952316284,-2.6526315488767884
1,198,Cc1ccccc1Cl,c1ccccc1,-3.5199999809265137,-2.7455152892827517
1,203,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,c1ccccc1,-4.861999988555908,-3.986086753691552
1,208,Fc1ccccc1,c1ccccc1,-1.7999999523162842,-1.7947403996333489
1,212,Cc1cc(C)c(C)c(C)c1C,c1ccccc1,-4.0,-3.526265668716417
1,218,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,c1ccccc1,-5.736000061035156,-5.9048494604294035
1,221,Cc1ccc(cc1N(=O)=O)N(=O)=O,c1ccccc1,-2.819999933242798,-2.9153892627721283
1,223,CNC(=O)Oc1cccc(N=CN(C)C)c1,c1ccccc1,-2.3399999141693115,-2.5954429385071736
1,229,COP(=S)(OC)Oc1ccc(SC)c(C)c1,c1ccccc1,-4.570000171661377,-4.247397732918332
1,236,NC(=S)Nc1ccccc1,c1ccccc1,-1.7699999809265137,-2.7869953888616026
1,239,Oc1ccc(Cl)cc1,c1ccccc1,-0.699999988079071,-1.8970112626415438
1,241,Cc1cccc(N)c1,c1ccccc1,-0.8500000238418579,-1.89597862279739
1,246,CCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.615999937057495,-2.687846550274393
1,247,Clc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5899999141693115,-4.285685802047835
1,249,Oc1ccccc1O,c1ccccc1,0.6200000047683716,-0.9098011889275557
1,252,Cc1ccccc1Br,c1ccccc1,-2.2300000190734863,-2.9035090835866537
1,257,CCNc1ccccc1,c1ccccc1,-1.7000000476837158,-1.846925649958492
1,264,CN(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.890000104904175,-2.9675072231126873
1,268,Brc1cc(Br)c(Br)cc1Br,c1ccccc1,-6.980000019073486,-5.074534371558637
1,271,COc1ccc(Cl)cc1,c1ccccc1,-2.7799999713897705,-2.6695112177443514
1,274,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,c1ccccc1,-4.039999961853027,-3.1915364953305714
1,280,NC(=O)c1ccccc1O,c1ccccc1,-1.8200000524520874,-1.6713410246744709
1,281,Cc1ccccc1N(=O)=O,c1ccccc1,-2.3299999237060547,-2.318132628102169
1,283,CCc1ccccc1C,c1ccccc1,-3.2100000381469727,-3.0331864579347205
1,290,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,c1ccccc1,-4.400000095367432,-4.304395812816964
1,291,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,c1ccccc1,-4.019999980926514,-4.044397497547785
1,295,COc1ccc(cc1)N(=O)=O,c1ccccc1,-2.4100000858306885,-2.5372664011640897
1,302,Nc1ccc(cc1)S(N)(=O)=O,c1ccccc1,-1.340000033378601,-2.247935661863057
1,303,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,c1ccccc1,-6.489999771118164,-4.2625035535948985
1,305,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,c1ccccc1,-4.193999767303467,-4.473665228912047
1,306,Clc1cccc(Cl)c1Cl,c1ccccc1,-4.0,-4.174032501612924
1,308,O=N(=O)c1cc(Cl)c(Cl)cc1,c1ccccc1,-3.200000047683716,-3.3900299313602433
1,311,CCOc1ccc(NC(N)=O)cc1,c1ccccc1,-2.1700000762939453,-2.639604248601944
1,315,COc1ccc(C=CC)cc1,c1ccccc1,-3.130000114440918,-3.200040835804065
1,325,CC(C)c1ccc(NC(=O)N(C)C)cc1,c1ccccc1,-3.5360000133514404,-3.3500554706493744
1,329,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,c1ccccc1,-3.2200000286102295,-3.0762353783499243
1,330,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,c1ccccc1,-4.199999809265137,-4.569087180129052
1,333,CC(C)c1ccccc1C,c1ccccc1,-3.759999990463257,-3.557761048160921
1,334,Nc1cccc(Cl)c1,c1ccccc1,-1.3700000047683716,-2.475896407448676
1,338,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,c1ccccc1,-3.430000066757202,-3.555862261956166
1,342,Cc1cccc(O)c1,c1ccccc1,-0.6800000071525574,-1.2251629331479612
1,345,O=N(=O)c1ccc(cc1)N(=O)=O,c1ccccc1,-3.390000104904175,-2.856325292075338
1,348,CN(C)C(=O)Nc1ccccc1,c1ccccc1,-1.600000023841858,-2.0464371270970148
1,355,ClCc1ccccc1,c1ccccc1,-2.390000104904175,-2.6149894907597306
1,357,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,c1ccccc1,-3.9240000247955322,-3.3755239489519075
1,361,CC(=O)Nc1ccc(F)cc1,c1ccccc1,-1.7799999713897705,-2.7588505210208543
1,362,CCc1cccc(CC)c1N(COC)C(=O)CCl ,c1ccccc1,-3.259999990463257,-4.293464008217451
1,366,Clc1ccc(cc1)N(=O)=O,c1ccccc1,-2.9200000762939453,-2.962142765048015
1,368,Clc1ccccc1N(=O)=O,c1ccccc1,-2.549999952316284,-2.7898376777487934
1,369,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-4.769999980926514,-4.6540185480581755
1,371,O=N(=O)c1ccccc1,c1ccccc1,-1.7999999523162842,-1.977676065301901
1,372,Ic1ccccc1,c1ccccc1,-3.009999990463257,-2.7268767444155144
1,374,COc1ccccc1OCC(O)COC(N)=O,c1ccccc1,-0.9850000143051147,-1.8649296251476952
1,375,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,c1ccccc1,-4.190000057220459,-5.4233049480647
1,376,Oc1cccc(Cl)c1Cl,c1ccccc1,-1.2999999523162842,-2.6493090125239385
1,378,CCC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.0,-3.886196910460783
1,385,Cc1ccc(N)cc1,c1ccccc1,-1.2100000381469727,-2.0099446345087264
1,387,c1ccccc1(OC(=O)NC),c1ccccc1,-1.8029999732971191,-1.9673045126325635
1,391,Cc1cccc(C)c1C,c1ccccc1,-3.200000047683716,-2.6517394303475657
1,392,CNC(=O)Oc1ccc(N(C)C)c(C)c1,c1ccccc1,-2.359999895095825,-2.8472610731276875
1,396,Oc1c(Br)cc(C#N)cc1Br ,c1ccccc1,-3.3299999237060547,-3.4794861603213616
1,402,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-4.28000020980835,-4.515480352490836
1,406,NC(=O)NCc1ccccc1 ,c1ccccc1,-0.949999988079071,-1.7917636156533578
1,407,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,c1ccccc1,-3.4830000400543213,-3.214178930082757
1,408,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5920000076293945,-3.3554645397330893
1,410,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,c1ccccc1,-2.1540000438690186,-2.187609341919642
1,413,Oc1ccc(cc1)N(=O)=O,c1ccccc1,-0.7400000095367432,-2.266605678887564
1,416,Nc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-2.4115640587358373
1,419,Cc1c(cccc1N(=O)=O)N(=O)=O,c1ccccc1,-3.0,-2.8727022891408054
1,423,c1(Br)c(Br)cc(Br)cc1,c1ccccc1,-4.5,-4.486306647267222
1,426,c1(O)c(C)ccc(C(C)C)c1,c1ccccc1,-2.0799999237060547,-2.9867812882732805
1,433,CN(C)C=Nc1ccc(Cl)cc1C,c1ccccc1,-2.859999895095825,-3.4963352736964297
1,440,Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.369999885559082,-2.579977106227917
1,443,Clc1ccccc1,c1ccccc1,-2.380000114440918,-2.282343726654407
1,445,Brc1ccc(I)cc1,c1ccccc1,-4.559999942779541,-4.005354504050363
1,447,CCCCCc1ccccc1,c1ccccc1,-4.639999866485596,-4.541012522019948
1,457,Oc1ccc(Cl)c(Cl)c1,c1ccccc1,-1.25,-2.7606441623808786
1,461,CCN(CC)c1ccccc1,c1ccccc1,-3.0299999713897705,-3.151426096628645
1,462,Fc1cccc(F)c1,c1ccccc1,-2.0,-2.858606021936285
1,464,CC(C)(C)Cc1ccccc1,c1ccccc1,-4.150000095367432,-4.404597729477752
1,466,Clc1ccccc1I,c1ccccc1,-3.5399999618530273,-3.649921336356236
1,469,Cc1cccc(C)c1O,c1ccccc1,-1.2899999618530273,-1.4860693576541024
1,473,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,c1ccccc1,-4.309999942779541,-3.502021718750908
1,480,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,c1ccccc1,-2.7300000190734863,-4.322191467448444
1,487,OCc1ccccc1,c1ccccc1,-0.4000000059604645,-0.7697710705133098
1,489,Oc1ccc(Br)cc1,c1ccccc1,-1.090000033378601,-1.9257627588599662
1,492,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,c1ccccc1,-2.890000104904175,-3.0044010790701754
1,501,Brc1ccc(Br)cc1,c1ccccc1,-4.070000171661377,-3.8108940535246045
1,509,Clc1ccc(Cl)cc1,c1ccccc1,-3.2699999809265137,-3.607057921731027
1,522,Clc1cc(Cl)cc(Cl)c1,c1ccccc1,-4.480000019073486,-4.364204454816414
1,527,O=Cc1ccccc1,c1ccccc1,-1.190000057220459,-1.1232520817424558
1,533,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,c1ccccc1,-1.9900000095367432,-2.375056831610057
1,534,COC(=O)c1ccc(O)cc1,c1ccccc1,-1.8270000219345093,-1.808072507921108
1,544,Cc1ccc(O)c(C)c1,c1ccccc1,-1.190000057220459,-1.7091080208052873
1,545,Clc1cccc(c1)N(=O)=O,c1ccccc1,-2.7699999809265137,-2.9123285190888692
1,556,FC(F)(F)c1ccccc1,c1ccccc1,-2.509999990463257,-3.3917696253007397
1,557,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,c1ccccc1,-6.144000053405762,-5.767898656647744
1,563,COC(=O)c1ccccc1C(=O)OC,c1ccccc1,-1.659999966621399,-2.1292790425482124
1,567,Clc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.559999942779541,-4.81532167195206
1,572,Nc1ccccc1Cl,c1ccccc1,-1.5199999809265137,-2.3617112789056005
1,573,COc1cccc(Cl)c1,c1ccccc1,-2.7799999713897705,-2.5455784117875995
1,580,Oc1ccc(C=O)cc1,c1ccccc1,-0.9599999785423279,-1.3979094284868256
1,589,Fc1ccccc1Br,c1ccccc1,-2.700000047683716,-3.1089374620941643
1,590,Oc1ccc(Cl)cc1Cl,c1ccccc1,-1.5499999523162842,-2.8411780517311667
1,595,Cc1ccccc1N,c1ccccc1,-2.2100000381469727,-1.727519266758906
1,596,c1(OC)ccc(CC=C)cc1,c1ccccc1,-2.9200000762939453,-3.31053757689748
1,597,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,c1ccccc1,-2.930000066757202,-3.2983470218093474
1,601,Clc1ccccc1Cl,c1ccccc1,-3.049999952316284,-3.4017786540268933
1,619,Nc1cccc(c1)N(=O)=O,c1ccccc1,-2.190000057220459,-2.4978589485422926
1,629,Oc1cc(Cl)cc(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-3.5247911285496856
1,631,Nc1ccccc1,c1ccccc1,-0.4099999964237213,-1.2045078276276728
1,645,Brc1cc(Br)cc(Br)c1,c1ccccc1,-5.599999904632568,-4.577443767821057
1,646,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.71999979019165,-4.9839605584842275
1,648,COc1cc(CC=C)ccc1O,c1ccccc1,-1.559999942779541,-2.6073798151065004
1,654,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,c1ccccc1,-5.820000171661377,-4.6378350012107505
1,658,COC(=O)c1cc(O)c(O)c(O)c1 ,c1ccccc1,-1.2400000095367432,-1.5437236337293463
1,664,Fc1cccc(Br)c1,c1ccccc1,-2.6700000762939453,-3.2768295723897456
1,665,Clc1ccc(Br)cc1,c1ccccc1,-3.630000114440918,-3.6958825007611718
1,673,COc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-2.3632564362105426
1,677,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,c1ccccc1,-3.380000114440918,-2.857101910842928
1,680,COc1ccccc1O ,c1ccccc1,-1.9600000381469727,-1.1158204427588319
1,692,Oc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-3.5196633737002108
1,693,COc1ccccc1,c1ccccc1,-1.850000023841858,-1.1638102202610805
1,697,CCc1ccc(C)cc1,c1ccccc1,-3.109999895095825,-3.4302601075927512
1,699,O=N(=O)c1cccc(c1)N(=O)=O,c1ccccc1,-2.2899999618530273,-2.833650604303296
1,704,Nc1ccc(Cl)cc1,c1ccccc1,-1.659999966621399,-2.605320986022164
1,709,CC(C)(C)c1ccccc1,c1ccccc1,-3.6600000858306885,-3.8950950772819954
1,714,Brc1ccccc1,c1ccccc1,-2.549999952316284,-2.46415800574838
1,715,CCOC(=O)c1ccc(O)cc1,c1ccccc1,-2.3499999046325684,-2.0545569436727282
1,726,COC(=O)c1ccccc1,c1ccccc1,-1.850000023841858,-1.680199808860911
1,731,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.799999952316284,-3.5577095112302457
1,735,Oc1ccccc1Cl,c1ccccc1,-1.059999942779541,-1.6728662190576498
1,737,CCOc1ccccc1,c1ccccc1,-2.3299999237060547,-1.9629751388514447
1,738,CCOC(=O)C=Cc1ccccc1,c1ccccc1,-3.0,-2.8710452308322356
1,741,Cc1ccc(cc1)S(=O)(=O)N,c1ccccc1,-1.7400000095367432,-2.3526766987856704
1,742,CC(OC(=O)Nc1cccc(Cl)c1)C#C,c1ccccc1,-2.617000102996826,-3.6877144065073155
1,748,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,c1ccccc1,-2.299999952316284,-4.043744424821518
1,763,Cc1ccc(C)c(C)c1,c1ccccc1,-3.309999942779541,-2.981042016167332
1,764,Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-2.2100000381469727,-3.5537247355033803
1,769,NNc1ccccc1,c1ccccc1,0.07000000029802322,-1.0195586908058663
1,784,Oc1c(Cl)ccc(Cl)c1Cl,c1ccccc1,-2.640000104904175,-3.4613397286360357
1,787,Brc1cccc(Br)c1,c1ccccc1,-3.5399999618530273,-3.7590640617255406
1,789,CC(=O)Nc1ccccc1,c1ccccc1,-1.3300000429153442,-1.8986996912557423
1,794,CC(=O)c1ccccc1,c1ccccc1,-1.2799999713897705,-1.586847483002258
1,803,CCCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.4519999027252197,-3.0327824464228375
1,814,CCOC(=O)c1ccccc1,c1ccccc1,-2.319999933242798,-2.244787631322903
1,827,CON(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.569999933242798,-2.7471096748811585
1,830,Cc1ccc(Br)cc1,c1ccccc1,-3.190000057220459,-3.2552638452920015
1,833,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.53000020980835,-4.433065127517063
1,834,Cc1cc(C)c(O)c(C)c1,c1ccccc1,-2.049999952316284,-2.2159425673963504
1,835,c1ccccc1,c1ccccc1,-1.6399999856948853,-1.2598704417657656
1,836,Clc1ccc(I)cc1,c1ccccc1,-4.03000020980835,-3.8495599243435397
1,837,COc1ccc(NC(=O)N(C)C)cc1Cl,c1ccccc1,-2.563999891281128,-2.9689636336872045
1,838,CC(C)N(C(=O)CCl)c1ccccc1 ,c1ccccc1,-2.4800000190734863,-3.451373749203753
1,839,C=Cc1ccccc1,c1ccccc1,-2.819999933242798,-2.7621363568321624
1,841,Cc1ccccc1C,c1ccccc1,-2.799999952316284,-2.2360360629645744
1,843,Oc1ccc(O)cc1,c1ccccc1,-0.17000000178813934,-0.9385101790608621
1,847,c1(O)cc(O)ccc1CCCCCC,c1ccccc1,-2.5899999141693115,-3.306960615143786
1,853,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,c1ccccc1,-3.0999999046325684,-4.038688237725577
1,854,Clc1cccc(Cl)c1,c1ccccc1,-3.0399999618530273,-3.556140860146629
1,857,c1ccccc1SC,c1ccccc1,-2.390000104904175,-2.569226258045071
1,867,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,c1ccccc1,-6.960000038146973,-6.886178891958831
1,876,Cc1cc(C)cc(O)c1,c1ccccc1,-1.399999976158142,-1.6722617635149974
1,877,ClCC#CCOC(=O)Nc1cccc(Cl)c1,c1ccccc1,-4.369999885559082,-4.356851173695766
1,878,CC(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.8429999351501465,-2.914958566130133
1,881,CNc1ccccc1,c1ccccc1,-1.2799999713897705,-1.1387989879284663
1,884,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,c1ccccc1,-1.4559999704360962,-2.8788589492742402
1,886,Oc1cccc(Cl)c1,c1ccccc1,-0.699999988079071,-1.7572098351133523
1,887,Clc1cccc(Br)c1,c1ccccc1,-3.2100000381469727,-3.648337747031844
1,890,OCCOc1ccccc1,c1ccccc1,-0.699999988079071,-1.1051205882979054
1,897,CCc1ccccc1,c1ccccc1,-2.7699999809265137,-2.6763181666591818
1,905,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-3.9000000953674316,-3.9939384288453454
1,912,COc1ccc(C=O)cc1,c1ccccc1,-1.4900000095367432,-1.7489119139669378
1,913,CC(=O)Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.691999912261963,-2.6859256962139466
1,915,CC(=O)Nc1ccc(O)cc1,c1ccccc1,-1.0299999713897705,-1.845333912502768
1,928,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,c1ccccc1,-3.8399999141693115,-4.8507383396001345
1,930,Cc1c(C)c(C)c(C)c(C)c1C,c1ccccc1,-5.230000019073486,-3.6655356004279254
1,931,CC(C)c1ccc(C)cc1O,c1ccccc1,-2.2200000286102295,-2.9679865029877504
1,933,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,c1ccccc1,-4.659999847412109,-3.6567057421077145
1,950,CC(C)OC(=O)Nc1cccc(Cl)c1,c1ccccc1,-3.380000114440918,-3.3167357925007086
1,957,CC(O)c1ccccc1,c1ccccc1,-0.9200000166893005,-0.989904517438037
1,965,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,c1ccccc1,-6.63700008392334,-6.790279188641389
1,967,Cc1cc(C)cc(C)c1,c1ccccc1,-3.4000000953674316,-3.182361156241879
1,968,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,c1ccccc1,-5.114999771118164,-7.076769115904034
1,973,O=N(=O)c1ccccc1N(=O)=O,c1ccccc1,-3.0999999046325684,-2.790187147706572
1,980,Fc1ccc(F)cc1,c1ccccc1,-1.9700000286102295,-2.9599988558923527
1,982,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.679999828338623,-4.4321988453542716
1,985,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,c1ccccc1,-1.8300000429153442,-2.533868494596418
1,993,Cc1ccc(cc1)N(=O)=O,c1ccccc1,-2.490000009536743,-2.6566785220061555
1,999,Cc1ccc(O)cc1,c1ccccc1,-0.7300000190734863,-1.3323601563595395
1,1001,CN(C)c1ccccc1,c1ccccc1,-1.9199999570846558,-1.6362669859489114
1,1013,CNC(=O)Oc1ccccc1C(C)C,c1ccccc1,-2.86299991607666,-3.0872169884022047
1,1016,COc1ccccc1Cl,c1ccccc1,-2.4600000381469727,-2.4028209780143133
1,1017,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,c1ccccc1,-6.090000152587891,-5.019062979867261
1,1023,CC(C)c1ccc(C)cc1,c1ccccc1,-3.7699999809265137,-3.9311466201630285
1,1024,Oc1c(Cl)cccc1Cl,c1ccccc1,-1.7899999618530273,-2.594089058585252
1,1028,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,c1ccccc1,-2.1110000610351562,-2.4780877794693477
1,1031,Brc1ccccc1Br,c1ccccc1,-3.5,-3.58010797735013
1,1032,Oc1c(Cl)cc(Cl)cc1Cl,c1ccccc1,-2.3399999141693115,-3.5540709631839
1,1033,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,c1ccccc1,-5.159999847412109,-3.361216984651358
1,1040,Cc1ccc(O)cc1C,c1ccccc1,-1.3799999952316284,-1.5274751734356424
1,1044,Sc1ccccc1,c1ccccc1,-2.119999885559082,-2.1767625494903604
1,1045,CNC(=O)Oc1cc(C)cc(C)c1,c1ccccc1,-2.5810000896453857,-2.9708800402259654
1,1048,NC(=O)c1ccccc1,c1ccccc1,-0.9599999785423279,-1.587377247341033
1,1049,Clc1ccccc1Br,c1ccccc1,-3.190000057220459,-3.4871551815311275
1,1053,Oc1cc(Cl)cc(Cl)c1,c1ccccc1,-1.340000033378601,-2.7722955488286574
1,1057,Cc1ccccc1,c1ccccc1,-2.2100000381469727,-1.8822968238732956
1,1065,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-3.1500000953674316,-4.035591676215003
1,1069,COc1ccccc1O,c1ccccc1,-1.9600000381469727,-1.1158204427588319
1,1072,CCOC(=O)c1ccccc1C(=O)OCC,c1ccccc1,-2.3499999046325684,-2.8332904568984176
1,1074,CC(C)Cc1ccccc1,c1ccccc1,-4.119999885559082,-3.9330982334192535
1,1078,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,c1ccccc1,-3.369999885559082,-4.012013428579326
1,1079,CCCc1ccccc1,c1ccccc1,-3.369999885559082,-3.4133261857507353
1,1083,Cc1cc(C)c(C)cc1C,c1ccccc1,-4.590000152587891,-3.3682770009451444
1,1089,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,c1ccccc1,-3.240000009536743,-3.452545110983836
1,1094,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,c1ccccc1,-4.239999771118164,-5.10432611254379
1,1114,CCCCc1ccccc1,c1ccccc1,-4.059999942779541,-4.026332003967024
1,1121,N#Cc1ccccc1C#N,c1ccccc1,-2.380000114440918,-2.9568117143218045
1,1122,Cc1cccc(c1)N(=O)=O,c1ccccc1,-2.440000057220459,-2.5390174006368094
1,1127,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-4.521999835968018,-5.13869465889818
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,-1.7519562264633493
2,6,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,c1ccc(-c2ccccc2)cc1,-7.320000171661377,-7.155955001058453
2,9,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3,-4.420000076293945,-4.416282631352033
2,10,O=C1CCCN1,O=C1CCCN1,1.0700000524520874,-0.1304918684396177
2,20,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.429999828338623,-7.180602681355639
2,28,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,C=C(c1ccccc1)c1ccccc1,-6.900000095367432,-7.141404724629453
2,34,Cc1cccc2c1Cc3ccccc32,c1ccc2c(c1)Cc1ccccc1-2,-5.21999979019165,-5.486343502420889
2,40,c1c(Cl)cccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.880000114440918,-5.229173238182545
2,43,CC(C)C1CCC(C)CC1O ,C1CCCCC1,-2.5299999713897705,-2.6199675490352576
2,48,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,C1=CC(c2ccccc2)C=CN1,-4.760000228881836,-3.869941527832359
2,52,c1ccc2c(c1)ccc3c4ccccc4ccc23,c1ccc2c(c1)ccc1c3ccccc3ccc21,-8.057000160217285,-6.961120848221164
2,53,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,O=c1cc[nH]c(=O)[nH]1,-2.5230000019073486,-2.854000114648769
2,54,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.600000381469727,-7.603261646703427
2,58,Cc1cc2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.570000171661377,-7.313780237346931
2,60,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-9.149999618530273,-8.51645715279908
2,64,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,O=C(Cn1ccnc1)NCc1ccccc1,-2.809999942779541,-3.332739667053232
2,69,Clc1ccccc1c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.269999980926514,-5.721672162239422
2,71,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,c1ccc(Oc2ccccc2)cc1,-5.460000038146973,-5.086883346402885
2,72,CC1(C)C2CCC1(C)C(=O)C2,O=C1CC2CCC1C2,-1.9600000381469727,-2.7691364425660687
2,77,Clc1cccc(c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.010000228881836,-6.244318273989105
2,79,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,c1ccc(C2(Cn3cncn3)OCCO2)cc1,-3.493000030517578,-4.066988777486473
2,81,Cc1ncnc2nccnc12,c1cnc2ncncc2n1,-0.4659999907016754,-1.3837985468942653
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,-7.170723725455153
2,88,CC(C)C1CCC(C)CC1=O,O=C1CCCCC1,-2.3499999046325684,-2.794256077645247
2,89,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.360000133514404,-3.800482598929146
2,91,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.4600000381469727,-3.446530992023671
2,92,c1ccc2c(c1)c3cccc4cccc2c34,c1ccc2c(c1)-c1cccc3cccc-2c13,-6.0,-6.397318956936654
2,97,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,c1ccc(-c2ccccc2)cc1,-7.25,-6.7305825379907915
2,101,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,c1ccc2nccnc2c1,-5.429999828338623,-4.242487320857009
2,102,C1OC(O)C(O)C(O)C1O,C1CCOCC1,0.38999998569488525,0.3865913449593079
2,107,Cc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.50600004196167,-1.0949155891987619
2,116,c1ccc2cnccc2c1,c1ccc2cnccc2c1,-1.4500000476837158,-1.8337831753624851
2,119,Clc1ccccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.539999961853027,-5.216252428535579
2,134,CC1=CCC(CC1)C(C)=C,C1=CCCCC1,-4.260000228881836,-3.7074137315878346
2,145,Oc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.9470000267028809,-1.338671939687685
2,149,Fc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.0770000219345093,-1.5063731675514094
2,160,CSc1nnc(c(=O)n1N)C(C)(C)C,O=c1cnnc[nH]1,-2.253000020980835,-2.792157021840787
2,161,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,-6.010000228881836,-5.493373969790563
2,166,Clc1ccc(cc1)c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.28000020980835,-5.7498127297696335
2,172,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,C1=C2CCCCC2C2CCC3CCCC3C2C1,-4.650000095367432,-4.393787279204249
2,181,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1,-8.600000381469727,-6.159695453332171
2,188,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,C1=C2CCCCC2CC2CCC3C4CC5OCCCC5OC4CC3C12,-7.320000171661377,-4.912776211695094
2,206,O=c1[nH]cnc2nc[nH]c12 ,O=c1[nH]cnc2nc[nH]c12,-2.2960000038146973,-1.3243138883492611
2,213,CC12CCC(CC1)C(C)(C)O2 ,C1CC2CCC1CO2,-1.6399999856948853,-2.5939878463410766
2,215,Clc1ccc(cc1)c2ccc(Cl)cc2 ,c1ccc(-c2ccccc2)cc1,-6.559999942779541,-5.776973245770433
2,220,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.803999900817871,-7.789121190863508
2,224,COc2cnc1ncncc1n2,c1cnc2ncncc2n1,-1.1390000581741333,-1.9656148706884742
2,230,OC1CCCCC1,C1CCCCC1,-0.4399999976158142,-0.7383899218722125
2,234,Cc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.619999885559082,-5.032186985220873
2,240,O=C1CCCCC1,O=C1CCCCC1,-0.6000000238418579,-1.1545220131036327
2,248,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,-4.090000152587891,-5.221432700905334
2,259,Cc1c2ccccc2c(C)c3ccc4ccccc4c13,c1ccc2cc3c(ccc4ccccc43)cc2c1,-7.019999980926514,-7.687152963101088
2,260,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-4.8318747593397005
2,265,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,c1ccc(C(Cn2cncn2)c2ccccc2)cc1,-3.369999885559082,-3.954642903108158
2,270,CCSC(=O)N(CC)C1CCCCC1 ,C1CCCCC1,-3.4000000953674316,-3.4756372455071323
2,288,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.1529998779296875,-3.682959986568863
2,289,Cc1ccc2c(ccc3ccccc32)c1,c1ccc2c(c1)ccc1ccccc12,-5.840000152587891,-5.89705350075046
2,297,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-9.15999984741211,-8.520136564497221
2,300,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-3.3239998817443848,-3.5347675531734235
2,304,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,-4.639999866485596,-4.434151127849906
2,312,C/C1CCC(\C)CC1,C1CCCCC1,-4.46999979019165,-4.145501325735795
2,313,c1cnc2c(c1)ccc3ncccc23,c1cnc2c(c1)ccc1ncccc12,-2.680000066757202,-2.5510664263334935
2,317,O=c1cc[nH]c(=O)[nH]1 ,O=c1cc[nH]c(=O)[nH]1,-1.4880000352859497,-0.9601668268176549
2,319,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.210000038146973,-7.168149779046589
2,322,O=C(Nc1ccccc1)Nc2ccccc2,O=C(Nc1ccccc1)Nc1ccccc1,-3.1500000953674316,-3.2279942085782736
2,324,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.289999961853027,-6.235011660884997
2,336,o1c2ccccc2c3ccccc13,c1ccc2c(c1)oc1ccccc12,-4.599999904632568,-3.7010642609358406
2,341,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0.7400000095367432,0.3690940731915151
2,363,C1CCC=CC1,C1=CCCCC1,-2.5899999141693115,-2.534551429339044
2,370,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,O=C1NCCN1c1nncs1,-1.8769999742507935,-2.6134335206339347
2,386,Nc1nccs1 ,c1cscn1,-0.36000001430511475,0.03719225754772104
2,394,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,O=C(NCc1ccccc1)Nc1ccccc1,-3.3499999046325684,-4.191862574404918
2,397,Clc1ccc(cc1Cl)c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-6.389999866485596,-5.712241959575298
2,400,CC1=C(SCCO1)C(=O)Nc2ccccc2,O=C(Nc1ccccc1)C1=COCCS1,-3.140000104904175,-2.8734666104761266
2,411,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.359999895095825,-3.3043239873382273
2,415,C1CCOC1,C1CCOC1,0.49000000953674316,-0.13868115895319066
2,417,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.28000020980835,-6.690258593723367
2,418,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.809999942779541,-4.469257403644545
2,427,C1SC(=S)NC1(=O),O=C1CSC(=S)N1,-1.7699999809265137,-1.2991338836464412
2,429,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,O=C1C2C3C4CC5C3C1C5C42,-5.258999824523926,-7.01951395100272
2,431,C1CCCCC1,C1CCCCC1,-3.0999999046325684,-3.2630898812095537
2,434,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,O=C1CCC2c3ccc4ccccc4c3CCC12,-5.239999771118164,-3.9410734762961357
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,-7.163213493446603
2,497,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,-8.489999771118164,-7.785530708922574
2,499,C1Cc2cccc3cccc1c23,c1cc2c3c(cccc3c1)CC2,-4.630000114440918,-4.819296899320524
2,500,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-4.8318747593397005
2,502,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,O=c1[nH]c(=O)n(-c2ccccc2)o1,-2.819999933242798,-3.7688908727442882
2,503,Oc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-3.4800000190734863,-3.1299651700162925
2,507,COc1ncnc2nccnc12 ,c1cnc2ncncc2n1,-1.1100000143051147,-1.9433012544804158
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,-2.653642255260773
2,512,Cc1c[nH]c2ccccc12 ,c1ccc2[nH]ccc2c1,-2.4200000762939453,-2.052129671929964
2,513,COc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.1100000143051147,-1.9899578525547206
2,515,C1N(C(=O)NCC(C)C)C(=O)NC1,O=C1NCCN1,-2.1500000953674316,-1.882058865080484
2,517,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.699999809265137,-4.232061674974726
2,518,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,O=S(Nc1ccno1)c1ccccc1,-3.5899999141693115,-3.1312171983864934
2,531,C1c2ccccc2c3ccccc13,c1ccc2c(c1)Cc1ccccc1-2,-5.0,-5.128136264595582
2,532,CC1CCCCC1,C1CCCCC1,-3.8499999046325684,-3.7638389784599364
2,535,CC1CCCO1,C1CCOC1,0.10999999940395355,-0.41817188015014706
2,547,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.570000171661377,-6.733677293541557
2,551,Cc2ncc1nccnc1n2,c1cnc2ncncc2n1,-0.11999999731779099,-1.426698717820439
2,552,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,C1=C2CCC3C4CCCC4CCC3C2Cc2cnoc21,-5.506999969482422,-4.861220211067543
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,-4.913863891033228
2,559,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.800000190734863,-7.177775627176564
2,560,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.010000228881836,-7.628016954809334
2,568,Nc1ccc(cc1)c2ccc(N)cc2,c1ccc(-c2ccccc2)cc1,-2.700000047683716,-3.505797430625993
2,570,CCCCc1c(C)nc(NCC)[nH]c1=O,O=c1ccnc[nH]1,-3.0280001163482666,-3.1983358495188257
2,579,c1ccc(cc1)c2ccc(cc2)c3ccccc3,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,-7.110000133514404,-6.686202028644667
2,585,Nc1c(C)c[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.4579999446868896,-0.80352504037507
2,586,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-7.036790494552628
2,603,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-11.600000381469727,-9.368212229766257
2,604,COc2c1occc1cc3ccc(=O)oc23 ,O=c1ccc2cc3ccoc3cc2o1,-3.6640000343322754,-3.251099698669247
2,610,CC2=CC(=O)c1ccccc1C2=O ,O=C1C=CC(=O)c2ccccc21,-3.0299999713897705,-2.529135521615821
2,611,c1ccc2c(c1)ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.260000228881836,-5.5561784445795706
2,623,Nc3cc2c1ccccc1ccc2c4ccccc34 ,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.199999809265137,-6.294967191093155
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,-5.2900714238170865
2,647,Cc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,-2.436000108718872,-1.4866106952500686
2,656,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,O=C1CCCN1c1ccccc1,-4.046999931335449,-4.674785587810864
2,661,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-8.050422356336577
2,668,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.679999828338623,-7.632759875193651
2,669,Nc1cc[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.1549999713897705,-0.39369430651674486
2,685,Cc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.8539999723434448,-1.363510590937845
2,696,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.159999847412109,-4.022046300482312
2,710,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.2699999809265137,-4.112418657967627
2,719,O=c1[nH]cnc2[nH]ncc12 ,O=c1[nH]cnc2[nH]ncc12,-2.2660000324249268,-1.0691006488319936
2,723,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-4.870999813079834,-3.8801214767572336
2,724,O=C1NC(=O)c2ccccc12 ,O=C1NC(=O)c2ccccc21,-2.609999895095825,-1.9439893199736695
2,727,Cn1ccc(=O)[nH]c1=O,O=c1cc[nH]c(=O)[nH]1,-0.8069999814033508,-1.0831484721327798
2,728,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.7300000190734863,-4.143128269368508
2,729,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.46999979019165,-6.715726251986995
2,730,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,O=C1NCNc2ccccc21,-3.2899999618530273,-2.7860866538114086
2,736,c1cccc2c3c(C)cc4ccccc4c3ccc12,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.590000152587891,-7.311717979079829
2,739,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,O=c1cc[nH]c(=O)[nH]1,-2.4839999675750732,-2.797189448489186
2,753,C/C1CCCCC1\C,C1CCCCC1,-4.300000190734863,-4.149651153047053
2,760,c1cC2C(=O)NC(=O)C2cc1,O=C1NC(=O)C2C=CC=CC12,-2.931999921798706,-1.6388436179604062
2,765,c1ccc2c(c1)cnc3ccccc23 ,c1ccc2c(c1)cnc1ccccc12,-2.7799999713897705,-3.7883452832456666
2,774,Sc1nccc(=O)[nH]1 ,O=c1ccnc[nH]1,-2.2730000019073486,-0.8038643416025635
2,776,CC1=CCCCC1,C1=CCCCC1,-3.2699999809265137,-2.8911460742336823
2,780,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,-8.0,-7.788254695793297
2,797,CC2(C)C1CCC(C)(C1)C2=O,O=C1CC2CCC1C2,-1.850000023841858,-2.6621965853258
2,798,COc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.9100000262260437,-1.9403794559061645
2,808,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2cccnc2Nc2ncccc21,-4.633999824523926,-3.636229337369808
2,810,C1CCOCC1,C1CCOCC1,-0.029999999329447746,-0.6592919193879516
2,812,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,O=c1ccc2ccccc2o1,-4.314000129699707,-4.105883688963103
2,824,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.420000076293945,-7.631031445553596
2,832,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,O=C1CNC(=O)N1c1ccccc1,-4.375999927520752,-4.052287434482732
2,849,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,O=c1ccc2ccccc2o1,-5.381999969482422,-5.030860791713413
2,850,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-7.010000228881836,-7.690768527794054
2,861,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21,-3.5899999141693115,-4.277670441082875
2,862,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.820000171661377,-7.620784001223253
2,870,c1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.34499979019165,-4.62612972338081
2,871,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.710000038146973,-7.625330820091678
2,875,OCC1OC(O)(CO)C(O)C1O,C1CCOC1,0.6399999856948853,0.4522260662776483
2,879,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-8.9399995803833,-8.05883465531822
2,888,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,O=S1(=O)NC=Nc2ccccc21,-3.049999952316284,-2.8758579088448917
2,907,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.25,-6.258667432351809
2,908,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-7.6245505184784506
2,911,Clc1cccc(Cl)c1c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-5.210000038146973,-5.697000767340313
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,-4.055875864198501
2,920,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,-4.743000030517578,-4.163346449669274
2,927,Nc1nc(=O)[nH]cc1F,O=c1nccc[nH]1,-0.972000002861023,-1.3879276239288418
2,932,c2cnc1ncncc1n2,c1cnc2ncncc2n1,0.019999999552965164,-1.0410053442679488
2,943,c2ccc1[nH]ccc1c2,c1ccc2[nH]ccc2c1,-1.5199999809265137,-1.4803902867585328
2,944,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1,-3.690000057220459,-4.10716849592971
2,947,CCC1CCCCC1,C1CCCCC1,-4.25,-4.300128967190175
2,962,Clc1ccc(cc1)c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.139999866485596,-6.2337442978323025
2,964,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,c1ccc(Oc2ccccc2)cc1,-4.460000038146973,-4.760329173492407
2,970,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-6.687009237210074
2,976,CC12CCC(CC1)C(C)(C)O2,C1CC2CCC1CO2,-1.7400000095367432,-2.5939878463410766
2,981,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-2.6760001182556152,-2.9774812487668667
2,984,O=C2NC(=O)C1(CCCC1)C(=O)N2,O=C1NC(=O)C2(CCCC2)C(=O)N1,-2.3489999771118164,-2.1467021932493653
2,1004,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,-7.800000190734863,-7.784120602208315
2,1015,C1c2ccccc2c3ccc4ccccc4c13,c1ccc2c(c1)Cc1c-2ccc2ccccc12,-6.679999828338623,-6.52959490200489
2,1018,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,O=C1C=CC(=O)c2ccccc21,-5.03000020980835,-4.08381485761238
2,1021,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.889999866485596,-4.430287015886799
2,1022,N(=Nc1ccccc1)c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,-4.449999809265137,-3.4044736015657873
2,1026,OC1C(O)C(O)C(O)C(O)C1O,C1CCCCC1,0.3499999940395355,0.27033917398946805
2,1041,O(c1ccccc1)c2ccccc2,c1ccc(Oc2ccccc2)cc1,-3.9600000381469727,-4.0096198490754045
2,1042,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.5600004196167,-7.647463384435067
2,1050,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1,-0.7419999837875366,-1.833408701275892
2,1054,Cc1cccc2c1ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.849999904632568,-5.9197397098387095
2,1085,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-3.3499999046325684,-3.751866638877325
2,1095,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,O=C1CC(c2ccccc2)Oc2ccccc21,-3.619999885559082,-2.614207181018499
2,1098,N(Nc1ccccc1)c2ccccc2 ,c1ccc(NNc2ccccc2)cc1,-2.9200000762939453,-3.2683886125764063
2,1113,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,O=C(Nc1ccccc1)C1=COCCS1(=O)=O,-2.2809998989105225,-2.661200230007566
2,1116,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,c1ccc(Sc2ccccc2)cc1,-6.236999988555908,-6.567297014609869
2,1120,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.659999847412109,-8.067966601258176
3,1,Cc1occc1C(=O)Nc2ccccc2,O=C(Nc1ccccc1)c1ccoc1,-3.299999952316284,-2.860817328997197
3,3,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,-7.869999885559082,-7.894583499819448
3,4,c1ccsc1,c1ccsc1,-1.3300000429153442,-0.9705925638113337
3,7,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,c1ccc2c(c1)CCC1C2CCC2CCCC21,-5.03000020980835,-3.7095838689810487
3,8,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,C1=CC2CC1C1C3CC(C4OC34)C21,-6.289999961853027,-5.606248409011066
3,11,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.139999866485596,-4.298645604067614
3,13,CCC1(C(=O)NCNC1=O)c2ccccc2,O=C1NCNC(=O)C1c1ccccc1,-2.640000104904175,-2.597592171430683
3,21,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,-4.593999862670898,-3.1771278345951712
3,26,Cn1c(=O)n(C)c2nc[nH]c2c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-1.3899999856948853,-1.8565786925863168
3,36,N(c1ccccc1)c2ccccc2,c1ccc(Nc2ccccc2)cc1,-3.503999948501587,-2.978174848364093
3,38,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,C1CCNCC1,-4.150000095367432,-4.599218983162989
3,47,c1ccccc1n2ncc(N)c(Br)c2(=O),O=c1cccnn1-c1ccccc1,-3.127000093460083,-2.9706670055449305
3,49,c2c(C)cc1nc(C)ccc1c2 ,c1ccc2ncccc2c1,-1.940000057220459,-3.1924653593121133
3,57,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,-4.139999866485596,-4.453238364542776
3,65,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,O=C1C=C(C2CCC(c3ccccc3)CC2)C(=O)c2ccccc21,-5.931000232696533,-5.092750136867815
3,66,CCNc1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.059999942779541,-2.368981926128419
3,70,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,O=C1CN(N=Cc2ccco2)C(=O)N1,-3.380000114440918,-2.9920697719717153
3,73,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.36899995803833,-3.1820861893363137
3,76,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.886000156402588,-4.744046693260534
3,94,Cc1cc(C)c2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-4.54311459312942
3,104,CCc1cccc2ccccc12,c1ccc2ccccc2c1,-4.170000076293945,-4.414416876458576
3,111,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-4.699999809265137,-4.416201864210242
3,115,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-2.5230000019073486,-1.9069092483919992
3,128,c1ccncc1,c1ccncc1,0.7599999904632568,-0.4408527988667319
3,130,Cc1ccncc1C,c1ccncc1,0.36000001430511475,-1.1872999546605323
3,137,O=C2NC(=O)C1(CC1)C(=O)N2 ,O=C1NC(=O)C2(CC2)C(=O)N1,-1.8860000371932983,-1.5644664198395153
3,139,Brc1cccc2ccccc12,c1ccc2ccccc2c1,-4.349999904632568,-4.441092665324761
3,141,Cc1cccc(C)n1,c1ccncc1,0.44999998807907104,-1.201797866636822
3,143,Nc1cccc2ccccc12,c1ccc2ccccc2c1,-1.9199999570846558,-2.680901863230322
3,156,Oc2ccc1CCCCc1c2 ,c1ccc2c(c1)CCCC2,-1.9900000095367432,-2.250494134856865
3,167,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.5229997634887695,-5.240128114541246
3,174,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,O=C1CC(CCC2CCCCC2=O)CC(=O)N1,-1.1299999952316284,-2.3088765294519327
3,175,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.301000118255615,-4.9924815180215765
3,176,CC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-1.059999942779541,-2.1699976976229003
3,182,Cc1ccccc1n3c(C)nc2ccccc2c3=O,O=c1c2ccccc2ncn1-c1ccccc1,-2.924999952316284,-4.067090836759164
3,186,c1ccnnc1,c1ccnnc1,1.100000023841858,-0.1931081726955246
3,194,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,-2.2799999713897705,-2.0516868835466795
3,200,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.0940001010894775,-3.2645785152643754
3,207,Oc2ccc1ncccc1c2 ,c1ccc2ncccc2c1,-2.1600000858306885,-1.7235932387777897
3,216,Cc1cccnc1C,c1ccncc1,0.3799999952316284,-1.1932478351717781
3,217,CC(=C)C1CC=C(C)C(=O)C1,O=C1C=CCCC1,-2.059999942779541,-2.4765481416295962
3,222,c1c(Br)ccc2ccccc12 ,c1ccc2ccccc2c1,-4.400000095367432,-4.550501489059806
3,232,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.159999847412109,-4.251682915558754
3,235,CCNc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.8499999046325684,-1.5559548020292724
3,243,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-4.046000003814697,-3.8972482918467755
3,245,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.7850000858306885,-2.633252062943172
3,250,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.619999885559082,-3.1421621794714594
3,254,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.349999904632568,-4.879256771616746
3,256,c1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.5999999046325684,-3.3376473979593015
3,258,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.0970001220703125,-3.5602490398666147
3,262,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-7.28000020980835,-6.141205945586376
3,263,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.677999973297119,-4.494070333521111
3,275,Ic1cccc2ccccc12,c1ccc2ccccc2c1,-4.550000190734863,-4.602068827358458
3,279,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,c1ccc(-n2cccn2)cc1,-2.0899999141693115,-3.1219814786179487
3,293,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,O=C1CCC2C3=CCc4ccccc4C3CCC12,-5.2820000648498535,-3.5096903094458067
3,294,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,O=S(=O)(NNc1ncccn1)c1ccccc1,-4.576000213623047,-4.143780954737043
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,-0.4099999964237213,-0.5004398606427203
3,323,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.8298697671096105
3,326,CCN(CC)C(=O)CSc1ccc(Cl)nn1,c1ccnnc1,-1.715999960899353,-3.2081918222839163
3,339,c3ccc2nc1ccccc1cc2c3,c1ccc2nc3ccccc3cc2c1,-3.6700000762939453,-4.1383915688563135
3,343,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,O=C(NN1CCc2ccccc21)c1ccccc1,-3.5859999656677246,-4.363082265042582
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,-4.509187603321239
3,351,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.7699999809265137,-3.960776307750141
3,379,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,c1ccc(-c2cnc3ncncc3n2)cc1,-2.4040000438690186,-2.6518878925674385
3,381,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,C1CC2OCOC2O1,-1.840000033378601,-0.9244066293352688
3,383,COc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-2.4779999256134033,-1.1150523509164667
3,398,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,O=C(COc1nc2ccccc2s1)Nc1ccccc1,-4.873000144958496,-4.459147831399221
3,399,Oc1cccc2ncccc12 ,c1ccc2ncccc2c1,-2.5399999618530273,-1.7142417587875776
3,414,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3C=CC(C3)C21,-6.307000160217285,-6.922476576093261
3,421,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.410999774932861,-3.442943965116095
3,424,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.9519999027252197,-3.651334300822225
3,442,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.859999895095825,-3.3319463376521186
3,452,Clc1cccc2ccccc12,c1ccc2ccccc2c1,-3.930000066757202,-4.189963895941305
3,459,c2ccc1ocnc1c2,c1ccc2ocnc2c1,-1.159999966621399,-1.4331149182762772
3,465,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.8298693617707205
3,467,c2ccc1[nH]nnc1c2,c1ccc2[nH]nnc2c1,-0.7799999713897705,-1.0395206291262251
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,-7.7924226343152805
3,488,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,O=c1oc2ccccc2cc1C1CCCc2ccccc21,-2.8399999141693115,-4.131180028765702
3,493,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-4.146855294317714
3,496,Nc2cccc3nc1ccccc1cc23 ,c1ccc2nc3ccccc3cc2c1,-4.21999979019165,-3.5838997534172137
3,510,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.46999979019165,-3.8319082863856906
3,514,CNC(=O)Oc1ccccc1C2OCCO2,c1ccc(C2OCCO2)cc1,-1.5700000524520874,-2.065508004296417
3,536,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,O=C1C=CC2CCC3CC(=O)OC3C2=C1,-3.0899999141693115,-3.2714039232924406
3,537,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,c1ccc(OC2CCCCO2)cc1,-0.8500000238418579,-1.5580712946330855
3,539,CCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-3.0399999618530273,-1.5528570151528136
3,549,CCNc1nc(NC(C)(C)C)nc(SC)n1,c1ncncn1,-4.0,-1.9658654157757436
3,554,Brc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.400000095367432,-4.550501738499122
3,558,c1ccc2c(c1)sc3ccccc23,c1ccc2c(c1)sc1ccccc12,-4.380000114440918,-4.9454070806987485
3,578,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,O=C1C=C2CCC3C4CCC(=O)C4CC(=O)C3C2CC1,-3.4800000190734863,-3.5106622497440694
3,582,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.799999952316284,-4.686533469965171
3,584,CCc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-4.485074304557467
3,587,c1c(NC(=O)c2ccccc2(I))cccc1,O=C(Nc1ccccc1)c1ccccc1,-4.210000038146973,-4.072460516933857
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,-2.9150831641857975
3,593,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.9070000648498535,-3.964631392392678
3,599,Oc1ccccn1,c1ccncc1,1.0199999809265137,-0.3624941812981741
3,606,Cc1cccc2ccccc12,c1ccc2ccccc2c1,-3.700000047683716,-3.8922063749344744
3,607,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,c1ccc2ccccc2c1,-3.569999933242798,-4.276165883390156
3,612,Cc1ccnc(C)c1,c1ccncc1,0.3799999952316284,-1.202734012393111
3,616,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,-4.889999866485596,-4.568985940198633
3,622,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1,-4.445000171661377,-5.371720823923917
3,627,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-3.9322643960723282
3,632,Cc1cccc2c(C)cccc12,c1ccc2ccccc2c1,-4.678999900817871,-4.435320140653289
3,633,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.630000114440918,-2.6564465675731364
3,634,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,-3.9600000381469727,-4.462979468745971
3,636,CCNc1nc(NC(C)C)nc(OC)n1,c1ncncn1,-2.0840001106262207,-0.8460976501907722
3,642,Oc1cccc2cccnc12 ,c1ccc2ncccc2c1,-2.4200000762939453,-1.739436376990068
3,643,C1CCc2ccccc2C1,c1ccc2c(c1)CCCC2,-4.369999885559082,-3.580070361024316
3,644,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,-2.9000000953674316,-3.985949224732062
3,650,c1cc2ccc3cccc4ccc(c1)c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176000118255615,-6.0282994837498975
3,652,CC1(C)CON(Cc2ccccc2Cl)C1=O,O=C1CCON1Cc1ccccc1,-2.3380000591278076,-3.0726452814691343
3,655,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.4019999504089355,-4.251682666119437
3,657,c1ccc2ncccc2c1,c1ccc2ncccc2c1,-1.2999999523162842,-2.1513452491041463
3,659,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,-1.7999999523162842,-2.951000305583787
3,662,O=C1NC(=O)C(=O)C(=O)N1 ,O=C1NC(=O)C(=O)C(=O)N1,-1.25,-1.237299067973897
3,674,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,-4.119999885559082,-3.9847968150880293
3,676,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.017999649047852,-8.252193673114926
3,678,c1c(OC)c(OC)C2C(=O)OCC2c1,O=C1OCC2C=CC=CC12,-1.8990000486373901,-1.8463297299339338
3,681,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,c1ccncc1,-5.670000076293945,-5.386586908331937
3,686,CCNc1nc(Cl)nc(NCC)n1 ,c1ncncn1,-4.550000190734863,-1.3086207529736664
3,688,CSc1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-2.6760001182556152,-1.5262106601260224
3,703,Cc1ncc(N(=O)=O)n1CCO,c1c[nH]cn1,-1.2200000286102295,-1.2508555959682435
3,707,COCCCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-2.927999973297119,-1.7056665339515276
3,716,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.071000099182129,-4.239987703747042
3,725,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,-4.380000114440918,-4.591431737128994
3,732,C1CC=CC1,C1=CCCC1,-2.0999999046325684,-1.8609380188079476
3,740,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.499000072479248,-4.420876855887398
3,746,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.753999948501587,-4.259660982670169
3,752,Oc1cccc2ccccc12,c1ccc2ccccc2c1,-2.2200000286102295,-2.028636258632689
3,754,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,c1ccc2nc(N3CCNCC3)ncc2c1,-3.638000011444092,-3.317366048341426
3,755,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.849999904632568,-7.213340280339368
3,756,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.269999980926514,-5.214932249142171
3,761,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.680000066757202,-3.122050199149752
3,791,c1nccc(C(=O)NN)c1,c1ccncc1,0.008999999612569809,-1.039843902480915
3,792,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.460000038146973,-4.681243859811198
3,799,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.639999866485596,-6.285938120425552
3,801,c1ccc2c(c1)[nH]c3ccccc32,c1ccc2c(c1)[nH]c1ccccc12,-5.269999980926514,-3.4364569838812202
3,813,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.920000076293945,-7.638774001654548
3,816,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.300000190734863,-4.309427618540192
3,822,Cc1ncc(N(=O)=O)n1CCO ,c1c[nH]cn1,-1.2599999904632568,-1.2508555959682435
3,828,O=C2NC(=O)C1(CCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCC2)C(=O)N1,-3.059999942779541,-2.273656508584822
3,829,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-0.8500000238418579,-2.266965735428048
3,844,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.954999923706055,-3.199797129153466
3,845,C1c2ccccc2c3cc4ccccc4cc13,c1ccc2c(c1)Cc1cc3ccccc3cc1-2,-8.039999961853027,-6.203448787769294
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,-2.441936690335868
3,858,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.206999778747559,-4.2727827379351755
3,860,COC(=O)c1cccnc1 ,c1ccncc1,-0.46000000834465027,-1.1857963344583184
3,864,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,c1ncncn1,-3.1500000953674316,-2.2786555842944467
3,866,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,C=C(C(=C)c1ccccc1)c1ccccc1,-4.949999809265137,-4.067813961338828
3,868,CCc1ccccn1,c1ccncc1,0.5099999904632568,-1.272591987481369
3,872,CN(C)c1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-3.364000082015991,-0.9140813382519177
3,874,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,O=C1NC(=O)C2(CCCCCC2)C(=O)N1,-3.1679999828338623,-2.506803447052983
3,885,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.6040000915527344,-4.145810891897895
3,894,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-4.429999828338623,-1.7474491161665306
3,899,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2C3C=CC(C3)C2C1,-6.316999912261963,-6.5249406468577105
3,904,CSc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-4.099999904632568,-1.7418680361707717
3,906,Cc1cc2ccccc2cc1C,c1ccc2ccccc2c1,-4.71999979019165,-4.552536165567679
3,918,Nc2nc1[nH]cnc1c(=O)[nH]2 ,O=c1[nH]cnc2[nH]cnc12,-3.5829999446868896,-1.4811728948256029
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,-6.257966244868808
3,925,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-3.359999895095825,-3.1025259290385523
3,936,O=N(=O)c1cccc2ccccc12,c1ccc2ccccc2c1,-3.5399999618530273,-3.4854713107715027
3,946,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-3.7899999618530273,-3.9476557996817183
3,951,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.113999843597412,-3.873505161029269
3,952,CNC(=O)Oc1cccc2ccccc12,c1ccc2ccccc2c1,-3.2239999771118164,-3.1145576033088345
3,954,Cc1cncc(C)c1,c1ccncc1,0.3799999952316284,-1.193690839398575
3,955,C1C=CCC=C1,C1=CCC=CC1,-2.059999942779541,-2.06707585512273
3,963,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-6.019999980926514,-4.8164227582527985
3,990,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,c1ccc2[nH]cnc2c1,-4.882999897003174,-3.1966064884912946
3,997,Nc2cnn(c1ccccc1)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-2.878000020980835,-2.8799288705786874
3,1010,CCNc1nc(NC(C)(C)C)nc(OC)n1,c1ncncn1,-3.239000082015991,-1.2833597839128832
3,1014,O=C1NCCN1c2ncc(s2)N(=O)=O,O=C1NCCN1c1nccs1,-3.2200000286102295,-2.375991264472776
3,1025,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,C1CCC(OC2CCCO2)OC1,0.7900000214576721,-0.17027399874876537
3,1027,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.17000000178813934,-1.8442399896968573
3,1034,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Cc2ccccc21,-4.798999786376953,-4.262150387052732
3,1037,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),O=C1C2C=CC=CC2OC2C=CC=CC12,-2.943000078201294,-2.026231351818722
3,1038,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.8759999871253967,-1.857790718227086
3,1043,NC(=O)c1cccnc1 ,c1ccncc1,0.6100000143051147,-1.0434931996870178
3,1046,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2CC1C1CCCC21,-6.860000133514404,-6.6536483411012295
3,1052,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.553999900817871,-3.3946399790404866
3,1058,Clc1cccc(n1)C(Cl)(Cl)Cl,c1ccncc1,-3.759999990463257,-3.995614249943605
3,1061,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,O=C1C=CC2(CC1)Oc1ccccc1C2=O,-3.246000051498413,-4.203411169514853
3,1086,c1ccccc1NC(=O)c2c(O)cccc2,O=C(Nc1ccccc1)c1ccccc1,-3.5899999141693115,-2.870780683631741
3,1090,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,-3.4600000381469727,-4.037047367675645
3,1100,Oc1ccncc1,c1ccncc1,1.0199999809265137,-0.25580873602493615
3,1106,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,c1ccc(OCn2cncn2)cc1,-3.609999895095825,-3.6655922521756663
3,1107,Cc1cc(no1)C(=O)NNCc2ccccc2,O=C(NNCc1ccccc1)c1ccon1,-2.4609999656677246,-2.476301633224679
3,1117,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,O=C1NC(c2ccccc2)c2ccccc21,-3.4509999752044678,-3.7926565154798553
4,5,c2ccc1scnc1c2 ,c1ccc2scnc2c1,-1.5,-1.5533036508308489
4,18,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,c1cncnc1,-3.640000104904175,-4.17189182446117
4,27,CCCCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-1.6610000133514404,-2.60062389381746
4,32,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,O=C(Nc1ccccc1)Oc1ccccc1,-4.804999828338623,-3.8737652657938604
4,42,O=C2NC(=O)C1(CCC1)C(=O)N2,O=C1NC(=O)C2(CCC2)C(=O)N1,-1.6549999713897705,-1.9042394223600527
4,51,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1,-2.1700000762939453,-3.101816765075274
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,-2.9532900699914806
4,67,NC(=O)c1cnccn1,c1cnccn1,-0.6669999957084656,-0.5272679528225233
4,95,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,C(=Cc1ccccc1)c1ccccc1,-4.070000171661377,-4.582052481961379
4,98,C1OC1c2ccccc2 ,c1ccc(C2CO2)cc1,-1.600000023841858,-1.7709098740137275
4,100,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.450000047683716,-4.604997246314679
4,109,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,c1ncc2ncn(C3CCCO3)c2n1,-1.2300000190734863,-1.6073156385986718
4,114,Nc3ccc2cc1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-5.170000076293945,-4.944853448535342
4,126,CCCCc1c(C)nc(nc1O)N(C)C ,c1cncnc1,-2.240000009536743,-3.299576937107048
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,-7.0244080171495575
4,131,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.430000066757202,-3.5130046797062287
4,135,C1Cc2ccccc2C1,c1ccc2c(c1)CCC2,-3.0399999618530273,-3.4319132523442857
4,147,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.4679999351501465,-2.7426911884502316
4,150,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,c1ncc2ccn(C3CCCO3)c2n1,-1.9500000476837158,-2.058585675965339
4,164,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.0429999828338623,-3.294251530309552
4,177,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.442324847625416
4,179,CCC1(CCC(=O)NC1=O)c2ccccc2 ,O=C1CCC(c2ccccc2)C(=O)N1,-2.3369998931884766,-3.381635451654054
4,185,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.659999847412109,-5.006287883489177
4,195,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-5.696000099182129,-4.806903559729373
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,-3.1866562480866807
4,225,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,O=C1Nc2cccnc2N(C2CC2)c2ncccc21,-3.190000057220459,-3.2070221132798142
4,226,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,c1nc[nH]n1,-3.6579999923706055,-3.6392669036675613
4,231,O=C1NC(=O)NC(=O)C1(C)CC=C,O=C1CC(=O)NC(=O)N1,-1.159999966621399,-2.1352170704543214
4,261,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-6.889999866485596,-5.789138282914441
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,-3.7140783796023857
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,-6.717594896430125
4,273,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.0160000324249268,-2.78093988286436
4,282,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,O=C1CC(=O)NC(=O)N1,-2.7660000324249268,-2.3068602568196175
4,285,O=C1NC(=O)NC(=O)C1(CC)CC,O=C1CC(=O)NC(=O)N1,-2.4000000953674316,-2.012248608912419
4,286,C(Cc1ccccc1)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-4.619999885559082,-4.858310315210684
4,309,OC1CCCCCCC1,C1CCCCCCC1,-1.2899999618530273,-1.8005205385771905
4,310,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.999000072479248,-4.603411143458187
4,318,Nc1ncnc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-2.119999885559082,-0.9383812205283826
4,320,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,c1ccc(C(c2cncnc2)C2CC2)cc1,-2.5959999561309814,-3.2615055388901424
4,321,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,-8.229999542236328,-7.893151833047572
4,331,C1CCCCCC1,C1CCCCCC1,-3.509999990463257,-3.42305458895932
4,337,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,c1ccc2c(c1)CCO2,-3.4200000762939453,-3.0096563141354835
4,340,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-3.109999895095825,-3.2260391233566548
4,346,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,O=C1NC(=O)C(C2=CCC3CCC2C3)C(=O)N1,-2.696000099182129,-3.3381474791098174
4,353,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,c1ccc(CCc2ccccc2)cc1,-4.429999828338623,-4.595462033745274
4,358,Cc1c2ccccc2c(C)c3ccccc13,c1ccc2cc3ccccc3cc2c1,-6.570000171661377,-6.074992731094108
4,360,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-4.328000068664551,-4.022609081607715
4,364,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.0899999141693115,-3.334733720003274
4,365,c1cncnc1,c1cncnc1,1.100000023841858,0.983282543353103
4,373,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,O=C1c2ccccc2NCN1c1ccccc1,-3.7799999713897705,-4.108793036081089
4,382,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,C(=Nc1ccccc1)NC=Nc1ccccc1,-5.46999979019165,-5.1226061698157945
4,389,c3ccc2c(O)c1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-4.730000019073486,-3.750903135169712
4,390,Cc1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.960000038146973,-5.828138766245451
4,401,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,c1ccc2scnc2c1,-3.809999942779541,-3.0779012942920585
4,404,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,O=C1CC(=O)NC(=O)N1,-2.2300000190734863,-2.1024612197127257
4,405,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.630000114440918,-4.855736907318571
4,409,OC1CCCCCC1,C1CCCCCC1,-0.8799999952316284,-1.2462461686830584
4,412,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,c1nncs1,-2.359999895095825,-1.281091259716503
4,420,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.420000076293945,-4.840461697213668
4,422,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,O=C1NC(=O)C2CC=CCC12,-5.400000095367432,-3.968363839749186
4,425,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,O=C1CC(=O)NC(=O)N1,-2.3559999465942383,-3.0490065538010063
4,428,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,O=c1cc(-c2ccccc2)oc2ccccc12,-3.0829999446868896,-2.733405469772791
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,-8.519512824307544
4,441,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,-0.24400000274181366,0.6446210663386083
4,448,NC(=O)NC1NC(=O)NC1=O ,O=C1CNC(=O)N1,-1.600000023841858,-0.7188113698103678
4,449,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,c1ccc(Nc2ccnc3ccccc23)cc1,-4.571000099182129,-4.102538107364074
4,450,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-6.773517471075754
4,451,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.184000015258789,-4.966540338099865
4,453,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Nc2ccccc21,-4.749000072479248,-3.9358436767284566
4,455,CCCC1CCCC1,C1CCCC1,-4.739999771118164,-4.241537577177448
4,456,CCOC(=O)c1cncn1C(C)c2ccccc2,c1ccc(Cn2ccnc2)cc1,-4.735000133514404,-3.3025460283028445
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,-6.609908883482833
4,468,CNC(=O)Oc1cccc2CC(C)(C)Oc12,c1ccc2c(c1)CCO2,-2.799999952316284,-2.901307448973497
4,471,c1ccccc1C(O)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-2.549999952316284,-3.2442119757718926
4,476,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,c1cncnc1,-1.9500000476837158,-2.7986377405930125
4,481,ON=Cc1ccc(o1)N(=O)=O ,c1ccoc1,-2.190000057220459,-1.580108152617679
4,483,Nc1nc[nH]n1,c1nc[nH]n1,0.5220000147819519,0.7622415320030691
4,486,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,O=c1[nH]c2ccccc2o1,-5.232999801635742,-5.2853923152162325
4,495,Nc1cc(nc(N)n1=O)N2CCCCC2 ,c1cc(N2CCCCC2)nc[nH+]1,-1.9889999628067017,-3.0762569091132765
4,498,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-5.665999889373779,-6.0261376680357905
4,504,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,O=C(Nc1ccccc1)C1=COCCC1,-2.559999942779541,-3.1272283099992606
4,521,CC1CCCCC1NC(=O)Nc2ccccc2,O=C(Nc1ccccc1)NC1CCCCC1,-4.110000133514404,-3.814985110134375
4,523,O=Cc1ccco1,c1ccoc1,-0.10000000149011612,-0.5324155174160299
4,525,O=Cc2ccc1OCOc1c2 ,c1ccc2c(c1)OCO2,-1.6299999952316284,-1.9340992532114207
4,529,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,c1ccc2c(c1)CCO2,-4.710000038146973,-5.063132741564617
4,530,O2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.671999931335449,-2.96392963584708
4,541,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.816999912261963,-4.3431277833797175
4,543,OC(C(=O)c1ccccc1)c2ccccc2,O=C(Cc1ccccc1)c1ccccc1,-2.8499999046325684,-2.9602726853266783
4,546,Cc2c(N)c(=O)n(c1ccccc1)n2C,O=c1cc[nH]n1-c1ccccc1,-0.6240000128746033,-2.8168815738879123
4,561,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,O=c1oc2ccccc2cc1Cc1ccccc1,-3.8929998874664307,-3.711955879698352
4,562,c1ccccc1C(O)C(O)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-1.9299999475479126,-2.7607054336998584
4,571,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.7325812803586538
4,576,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-3.180000066757202,-3.3246988644418183
4,583,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,O=c1oc2ccccc2cc1Cc1ccccc1,-5.839000225067139,-4.328552460348479
4,591,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.290999889373779,-6.282773827714692
4,592,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,O=C(Nc1ccccn1)C1=Cc2ccccc2S(=O)(=O)N1,-4.159999847412109,-3.341429759786955
4,594,C1CCCC1,C1CCCC1,-2.640000104904175,-2.283781330803659
4,602,Sc2nc1ccccc1s2 ,c1ccc2scnc2c1,-3.180000066757202,-2.3558557840186993
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,-3.6711724190709942
4,621,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,C1=CNC=CN1,-4.190000057220459,-3.8886277571839623
4,624,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,O=C1CCC2C1CCC1c3ccccc3CCC12,-3.9549999237060547,-4.354285540857239
4,625,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2ccccc2Nc2ncccc21,-4.705999851226807,-4.181902655724894
4,626,CC1CO1,C1CO1,-0.5899999737739563,0.8572918875573006
4,637,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,-8.699000358581543,-7.980619745832975
4,649,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,O=C1CC(=O)NC(=O)N1,-1.7079999446868896,-2.5213081272611912
4,660,Clc2ccc1oc(=O)[nH]c1c2,O=c1[nH]c2ccccc2o1,-2.8310000896453857,-2.9046802419723496
4,672,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,c1ccc(Cc2ccccc2)cc1,-6.510000228881836,-6.70873024257092
4,675,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,O=C1C2CC2C(=O)N1c1ccccc1,-4.800000190734863,-3.9760205394382764
4,682,Cc1c2ccccc2cc3ccccc13,c1ccc2cc3ccccc3cc2c1,-5.889999866485596,-5.7530474228422435
4,683,Cc1cc(=O)n(c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0.7149999737739563,-2.6252082072896092
4,691,O=C1NC(=O)NC(=O)C1(CC)CC=C,O=C1CC(=O)NC(=O)N1,-1.6139999628067017,-2.426111192290408
4,694,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,c1ccc(Cc2ccccc2)cc1,-4.53000020980835,-5.005306693729342
4,695,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.8499999046325684,-3.266239011951834
4,701,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.2100000381469727,-2.1814841238395655
4,702,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-4.210000038146973,-3.4666870192938144
4,706,c1ccoc1,c1ccoc1,-0.8199999928474426,0.6242407241660621
4,708,CN(C)C(=O)NC1CC2CC1C3CCCC23,C1CC2C3CCC(C3)C2C1,-3.1710000038146973,-3.560621087413953
4,711,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.369999885559082,-3.6343322505126556
4,717,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.369999885559082,-5.216494872573723
4,718,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,-9.331999778747559,-9.93716204756241
4,721,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,c1ccc(Cc2ccccc2)cc1,-2.9800000190734863,-3.9191266343549986
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,-1.3525331562923009
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,-7.523571022451344
4,745,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,O=C1CC(=O)N2c3ccccc3N=CN12,-3.5380001068115234,-3.7635018513049614
4,749,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,-2.319999933242798,-2.653479626455872
4,750,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.019999980926514,-4.498329489186579
4,768,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.349999904632568,-5.343081081350183
4,771,C1CCCCCCC1,C1CCCCCCC1,-4.150000095367432,-3.9318489040214413
4,772,O=C1NC(=O)NC(=O)C1(CC=C)CC=C,O=C1CC(=O)NC(=O)N1,-2.0769999027252197,-2.6984059056249694
4,775,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1,-5.914999961853027,-5.222096964400162
4,778,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,O=c1ccoc2cc3occc3cc12,-3.0209999084472656,-2.8529768956154022
4,779,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,O=C1CC(=O)NC(=O)N1,-2.6579999923706055,-2.742691360052358
4,790,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,O=C1C=CC2=C3c4ccccc4OCC3CC2=C1,-2.700000047683716,-2.9107008869858975
4,795,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,-5.400000095367432,-4.836700677803544
4,805,O=C1CCC(=O)N1,O=C1CCC(=O)N1,0.30000001192092896,-0.17956635097422025
4,807,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,c1cncnc1,-4.159999847412109,-3.8407560055117735
4,809,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.680000066757202,-3.5621739306582603
4,819,c1ccc2cc3cc4ccccc4cc3cc2c1,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.600000381469727,-6.942553677932885
4,823,CCCCCC1CCCC1,C1CCCC1,-6.079999923706055,-5.09840565230001
4,825,O=C1NC(=O)NC(=O)C1(CC)C(C)C,O=C1CC(=O)NC(=O)N1,-2.1480000019073486,-2.1814846854465255
4,846,O=C1CNC(=O)N1 ,O=C1CNC(=O)N1,-0.4000000059604645,-0.12261241634699926
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,-5.049569309473692
4,855,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-7.150000095367432,-7.388369014099718
4,863,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,O=C1COC(=O)N1c1ccccc1,-4.925000190734863,-3.871814617619577
4,865,c1ccc2c(c1)c3ccccc3c4ccccc24,c1ccc2c(c1)c1ccccc1c1ccccc21,-6.72599983215332,-6.919299405743871
4,883,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.880000114440918,-3.5962278422866585
4,889,O=C1NC(=O)NC(=O)C1(C)CC,O=C1CC(=O)NC(=O)N1,-1.2280000448226929,-1.6643132537672234
4,891,C(c1ccccc1)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-4.079999923706055,-4.42544825637316
4,893,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,c1ccc(CNc2ccccc2)cc1,-6.78000020980835,-7.386078156909241
4,898,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.253000020980835,-2.7690868247700124
4,900,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.6470000743865967,-3.151396503914461
4,901,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.025000095367432,-5.70061604666286
4,916,c2ccc1[nH]ncc1c2 ,c1ccc2[nH]ncc2c1,-2.1600000858306885,-0.7984555984372506
4,935,c2ccc1NCCc1c2 ,c1ccc2c(c1)CCN2,-1.0399999618530273,-2.227593552871379
4,938,Nc1nc(O)nc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-3.4010000228881836,-1.5567650217274427
4,939,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,O=c1oc2ccccc2cc1C(CCc1ccc(-c2ccccc2)cc1)c1ccccc1,-4.445000171661377,-6.97577934409688
4,949,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,O=C(c1ccccc1)c1ccc2nc[nH]c2c1,-3.880000114440918,-3.871802511869551
4,961,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.283999919891357,-5.21177562688835
4,966,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.240000009536743,-3.7920907656059253
4,971,O=C1NC(=O)NC(=O)C1(C)C,O=C1CC(=O)NC(=O)N1,-1.7419999837875366,-1.2586821436014644
4,977,Cc2cccc3sc1nncn1c23 ,c1ccc2c(c1)sc1nncn12,-2.069999933242798,-2.7133015942264818
4,986,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-5.239999771118164,-5.817673657351888
4,987,CN(C)C(=O)NC1CCCCCCC1,C1CCCCCCC1,-2.2179999351501465,-3.185503019394776
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,-8.317604888472744
4,991,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,O=c1cc[nH]n1-c1ccccc1,-0.36399999260902405,-3.0837101822813127
4,995,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.570000171661377,-3.9239815393215896
4,996,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,c1ccc(Cc2ccccc2)cc1,-4.929999828338623,-5.186273928447097
4,1002,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,-5.190000057220459,-4.690959802844279
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,-3.709117705325001
4,1019,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-6.773517471075754
4,1030,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,C1CC2CCC3C4CC5SC5CC4CCC3C2C1,-5.409999847412109,-5.399696554182864
4,1036,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.5929999351501465,-2.9046642361739905
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,-4.858867928521158
4,1059,C1CCC=CCC1,C1=CCCCCC1,-3.180000066757202,-3.0897222471885275
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,-3.9598921859604106
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,-3.9800795849418216
4,1084,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.800000190734863,-5.258015099131783
4,1093,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,-2.9820001125335693,-2.9018387603580122
4,1096,O=C(c1ccccc1)c2ccccc2,O=C(c1ccccc1)c1ccccc1,-3.119999885559082,-3.3599481876848922
4,1102,CC1CCCC1,C1CCCC1,-3.299999952316284,-3.001350271999125
4,1104,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.927999973297119,-3.6480788912740767
4,1109,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,c1ccc(Cc2ccccc2)cc1,-3.953000068664551,-3.889530571572495
4,1110,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,O=C(Nc1ccccc1)Oc1ccccc1,-4.631999969482422,-3.8762435749074196
4,1111,O=C1c2ccccc2C(=O)c3ccccc13,O=C1c2ccccc2C(=O)c2ccccc21,-5.190000057220459,-3.4448622864210074
4,1115,O=C1NC(=O)C(=O)N1 ,O=C1NC(=O)C(=O)N1,-0.4000000059604645,-0.47870767101741585