predictions.csv

fold_idx,row_idx,smiles,scaffold_id,true_logS,training_mean_logS,megan_accuracy_logS,megan_fidelity_constrained_logS,ablation_ordinal_long_logS,ablation_embedding_joint_32_logS,ablation_embedding_split_32_logS,descriptor_svr_logS,descriptor_morgan_rf_logS,descriptor_hgb_logS
0,2,CC(C)=CCCC(C)=CC(=O),,-2.059999942779541,-3.4702041083104804,-1.765832543373108,-1.9738130569458008,-1.7243345975875854,-2.142404079437256,-1.9050040245056152,-3.7649127619992746,-2.8024936498725226,-2.720363267630697
0,12,CCCC=C,,-2.680000066757202,-3.4702041083104804,-2.073861598968506,-1.9966250658035278,-1.6055094003677368,-2.493056297302246,-2.211148738861084,-2.781999956151553,-2.341780517477956,-2.4898321722244634
0,14,CCCCCCCCCCCCCC,,-7.960000038146973,-3.4702041083104804,-6.7788615226745605,-5.964996814727783,-4.542387962341309,-6.336010932922363,-6.616293907165527,-5.469824368096734,-6.1605581328831,-6.609214468189086
0,15,CC(C)Cl,,-1.409999966621399,-3.4702041083104804,-1.7880959510803223,-1.8393502235412598,-1.46169114112854,-2.2717602252960205,-1.8993594646453857,-1.6792629552306582,-1.7412256226499998,-1.4098197506147223
0,16,CCC(C)CO,,-0.4699999988079071,-3.4702041083104804,-0.9124119281768799,-1.3516654968261719,-1.9037070274353027,-1.7839990854263306,-1.3037075996398926,-0.7682909062558476,0.013961573661742681,0.7704024560781096
0,19,CCCCCCCCCC(C)O,,-2.940000057220459,-3.4702041083104804,-2.980243682861328,-3.3577311038970947,-3.5273919105529785,-4.220345973968506,-3.817201852798462,-5.105838813350804,-3.6925967715090473,-4.276120682271879
0,22,CCOP(=S)(OCC)SCSCC,,-4.110000133514404,-3.4702041083104804,-3.9824132919311523,-3.593319892883301,-3.558804512023926,-3.435861349105835,-3.558081865310669,-4.848203523901494,-4.35206322573149,-4.47847474937982
0,25,CCCCCCCO,,-1.809999942779541,-3.4702041083104804,-1.6349772214889526,-1.952807068824768,-2.5118143558502197,-2.4941532611846924,-2.013279914855957,-3.2384015372144512,-1.1622775661786082,-1.3616300810262156
0,29,CCCCCCCC(=O)OC,,-3.1700000762939453,-3.4702041083104804,-2.2603209018707275,-3.133453607559204,-2.758777379989624,-2.9651670455932617,-2.651827335357666,-3.9212484604565088,-2.533100745319373,-2.367866565008991
0,31,CCOP(=S)(OCC)SCSC(C)(C)C,,-4.755000114440918,-3.4702041083104804,-4.470004081726074,-3.9786951541900635,-3.8105030059814453,-3.9636974334716797,-4.02382755279541,-4.80251962718929,-5.424161666335963,-5.120196545980851
0,33,ClC(=C)Cl,,-1.6399999856948853,-3.4702041083104804,-2.089611053466797,-1.7906501293182373,-2.534358501434326,-2.1248698234558105,-2.0889718532562256,-1.9165783860523504,-2.0093568917156337,-2.1920962459735414
0,35,CCCCC=O,,-0.8500000238418579,-3.4702041083104804,-1.192354440689087,-1.384089708328247,-1.7771503925323486,-1.8422273397445679,-1.330432415008545,-1.3182899950083682,-0.3120963462378173,-0.42268606462295566
0,39,CCCCCCCI,,-4.809999942779541,-3.4702041083104804,-4.614645957946777,-4.339116096496582,-3.645746946334839,-4.360079765319824,-4.576072692871094,-5.464667469823783,-4.483562891222183,-4.626426487283631
0,41,OCCCC=C,,-0.15000000596046448,-3.4702041083104804,-0.554286003112793,-0.700808048248291,-1.3538498878479004,-1.6115188598632812,-1.0148050785064697,-1.0859165678896074,0.03923613026254185,0.43274492378436014
0,44,CC(C)OC=O,,-0.6299999952316284,-3.4702041083104804,-0.8931124210357666,-0.9634184837341309,-1.360236644744873,-1.4981317520141602,-1.154874563217163,0.37235890282568995,0.11457519300586433,0.29688161717248085
0,45,CCCCCC(C)O,,-1.5499999523162842,-3.4702041083104804,-1.5377236604690552,-1.779588222503662,-2.3908896446228027,-2.4998648166656494,-1.997900366783142,-2.775569695935861,-1.174149681188915,-1.4105965363293973
0,50,CCCCCCC#C,,-3.6600000858306885,-3.4702041083104804,-4.2156572341918945,-3.4908668994903564,-2.299708843231201,-4.081676006317139,-3.7122910022735596,-4.3200231262439095,-3.4169349858461238,-3.7294110575926527
0,56,CC(C)CCC(C)(C)C,,-5.050000190734863,-3.4702041083104804,-4.106157302856445,-3.7543351650238037,-3.391964912414551,-4.029047012329102,-4.061943054199219,-4.964068085473697,-4.596733752009097,-5.0238401064604785
0,59,CCCC(=O)C,,-0.1899999976158142,-3.4702041083104804,-1.1481361389160156,-1.4581234455108643,-1.5929814577102661,-1.8174327611923218,-1.340423822402954,-0.773618309490061,-0.2990631717116934,-0.3503810829774745
0,61,CCCOC(=O)CC,,-0.8199999928474426,-3.4702041083104804,-1.1078016757965088,-1.5174717903137207,-1.6457170248031616,-1.8819034099578857,-1.3566176891326904,-0.98157928350542,-1.0567054145429877,-1.054478853687463
0,68,CCC(Br)(CC)C(=O)NC(N)=O,,-2.680000066757202,-3.4702041083104804,-1.423572063446045,-1.8598359823226929,-2.6570653915405273,-2.2368969917297363,-2.3486857414245605,-2.8180752893398093,-2.1296555354207682,-2.5252464140842656
0,74,CCCCC(=O)OCC,,-2.25,-3.4702041083104804,-1.5121488571166992,-2.0429913997650146,-1.9062949419021606,-2.1355056762695312,-1.6560765504837036,-2.0646514268180227,-1.5535284606696125,-1.562653482606963
0,75,CC(C)CCOC(=O)C,,-1.9199999570846558,-3.4702041083104804,-1.6820106506347656,-2.103212833404541,-2.012406587600708,-2.1159558296203613,-1.495593547821045,-1.3165372328689626,-1.4996156493683186,-1.2034766711321605
0,78,CCCBr,,-1.7300000190734863,-3.4702041083104804,-2.4541430473327637,-2.255035161972046,-2.0967330932617188,-2.4751436710357666,-2.207364797592163,-2.2062616727894593,-2.2057141979536605,-2.4196197877841272
0,80,COP(=S)(OC)SCC(=O)N(C)C=O,,-1.9950000047683716,-3.4702041083104804,-1.4491467475891113,-2.1872153282165527,-2.877572536468506,-1.915370225906372,-2.1357805728912354,-3.7296211503026555,-2.205811005090083,-2.1428252933734533
0,82,NC(=S)N,,0.3199999928474426,-3.4702041083104804,-0.4163858890533447,-0.9417915344238281,-1.4458091259002686,-1.0857203006744385,-0.8475985527038574,0.38157317566443627,0.04391560053623256,0.5445883969416325
0,85,ClC(Cl)(Cl)C(Cl)(Cl)Cl,,-3.6700000762939453,-3.4702041083104804,-4.320026397705078,-3.9290144443511963,-5.281661033630371,-3.8786685466766357,-3.702207326889038,-3.768506454086763,-4.927229271421359,-4.925172184714232
0,87,CCCN(=O)=O,,-0.800000011920929,-3.4702041083104804,-1.0068268775939941,-1.421069622039795,-1.5581917762756348,-1.8481074571609497,-1.4027647972106934,0.6033830064355836,0.06332437500709369,0.17018932615401272
0,93,CCCOC(C)C,,-1.340000033378601,-3.4702041083104804,-2.191704511642456,-1.476613163948059,-1.62348210811615,-2.6453964710235596,-2.08201003074646,-2.215248158173508,-1.243577036292366,-2.442729571460427
0,103,ClCCl,,-0.6299999952316284,-3.4702041083104804,-1.6494249105453491,-1.7274858951568604,-1.8777390718460083,-1.6753652095794678,-1.1540181636810303,-1.1262758518721543,-1.5925739024362715,-1.3537376874246716
0,105,COC=O,,0.5799999833106995,-3.4702041083104804,-0.45474696159362793,-0.7852072715759277,-1.137420415878296,-1.0285332202911377,-0.8193116188049316,1.0108979640424662,0.16039124951523356,0.8609601804834637
0,108,CC(C)C,,-2.549999952316284,-3.4702041083104804,-2.1106197834014893,-1.9685248136520386,-1.968897819519043,-2.4391844272613525,-2.1409411430358887,-2.1200669724288406,-1.8750778431019615,-1.616999013864125
0,112,CCCCC,,-3.180000066757202,-3.4702041083104804,-2.672586441040039,-2.7471694946289062,-2.2002577781677246,-2.9112143516540527,-2.830402135848999,-3.3434005533447078,-2.9324903232276682,-3.476990110704697
0,120,CCCC(=C)C,,-3.0299999713897705,-3.4702041083104804,-2.5162971019744873,-2.3045029640197754,-1.7436885833740234,-2.7087879180908203,-2.679145574569702,-3.2790917409086795,-2.973178616109466,-3.127702406737877
0,121,CC(C)C(C)C(C)C,,-4.800000190734863,-3.4702041083104804,-3.651136636734009,-3.3373050689697266,-3.1544742584228516,-3.644923686981201,-3.465693950653076,-4.360919049928846,-4.093516667778216,-4.667362177282093
0,124,CCCCCCCCC=C,,-5.510000228881836,-3.4702041083104804,-4.693881511688232,-4.416031837463379,-3.1088037490844727,-4.607934474945068,-4.724701881408691,-5.868620855864227,-5.310979896465309,-5.278664949622544
0,125,CC(=O)OCC(COC(=O)C)OC(=O)C,,-0.6000000238418579,-3.4702041083104804,-0.9536035060882568,-1.183969497680664,-1.2508995532989502,-1.5676738023757935,-0.7387604713439941,-2.730532619777704,-2.0955867169644,-2.157233029070299
0,129,CCCCCCCBr,,-4.429999828338623,-3.4702041083104804,-4.645632743835449,-4.278797626495361,-3.5535309314727783,-4.234095573425293,-4.1088762283325195,-5.4281800873312385,-4.160166423375014,-4.126760688616062
0,133,CCOC(=O)CC(=O)OCC,,-0.8199999928474426,-3.4702041083104804,-0.7827765941619873,-1.29644775390625,-1.3260822296142578,-1.7534573078155518,-0.9963343143463135,-2.022682319524463,-1.5972784918608376,-2.573745569263879
0,140,CC/C=C/C,,-2.5399999618530273,-3.4702041083104804,-1.5987553596496582,-1.4930641651153564,-1.4458529949188232,-2.3481860160827637,-1.9204119443893433,-2.493323047355702,-2.3173062173777392,-2.3872369514524863
0,142,ClC=C(Cl)Cl,,-1.9600000381469727,-3.4702041083104804,-2.570296287536621,-2.1909165382385254,-3.3488340377807617,-2.4625120162963867,-2.658557891845703,-2.435981547986083,-2.6968532645475305,-2.748823072857403
0,146,CO,,1.5700000524520874,-3.4702041083104804,-0.35081958770751953,-0.44796228408813477,-1.097482681274414,-0.8906214237213135,-0.6301600933074951,0.7371866586933136,0.23800044768161635,0.9923368320776054
0,148,CCC(=O)C,,0.5199999809265137,-3.4702041083104804,-0.7341465950012207,-1.1638896465301514,-1.3718955516815186,-1.5920504331588745,-1.0766098499298096,0.06926207680485508,0.0760276764942886,0.5592462084675172
0,152,CCCCCCO,,-1.2400000095367432,-3.4702041083104804,-1.2706518173217773,-1.5732392072677612,-2.1630778312683105,-2.1234970092773438,-1.6659072637557983,-2.315136385941444,-0.503521638546501,-0.7933357976523356
0,153,CCCCCCl,,-2.7300000190734863,-3.4702041083104804,-2.994028091430664,-3.1563005447387695,-2.2923696041107178,-3.064817190170288,-2.722609758377075,-3.716945432865991,-2.900719420202194,-3.118016959129196
0,154,C=CC=C,,-1.8700000047683716,-3.4702041083104804,-0.5754776000976562,-1.0750939846038818,-1.1430916786193848,-1.6461800336837769,-1.2747201919555664,-1.9265294924207712,-1.5310713880690678,-1.4493988401229425
0,155,CCCOC(=O)C,,-0.7200000286102295,-3.4702041083104804,-1.0882766246795654,-1.4131779670715332,-1.4460880756378174,-1.7411751747131348,-1.1565682888031006,0.03667822574362667,-0.16246668774349873,-0.1928503428563227
0,157,NC(=O)CCl ,,-0.019999999552965164,-3.4702041083104804,-0.0400083065032959,-1.0231659412384033,-1.4326043128967285,-1.143404245376587,-0.5312380790710449,0.10976041172080908,0.16440860595843765,0.6010361674305579
0,162,CCCCCC=O,,-1.2999999523162842,-3.4702041083104804,-1.558807611465454,-1.7194151878356934,-2.0646438598632812,-2.108394145965576,-1.6585807800292969,-2.359779753321288,-0.9326588328339305,-1.5815372166920532
0,165,CC(C)=CCC/C(C)=C\CO,,-2.4600000381469727,-3.4702041083104804,-1.4155890941619873,-1.9720567464828491,-1.6972860097885132,-2.0408201217651367,-1.6489657163619995,-3.3015910083015467,-2.5157149558578213,-2.3338801844980597
0,168,CCN(=O)=O,,-0.2199999988079071,-3.4702041083104804,-0.5752651691436768,-1.1663880348205566,-1.334212064743042,-1.5552842617034912,-1.1639621257781982,1.3331825615519959,0.15819163813246762,0.259961485761316
0,171,CCCC(C)(COC(N)=O)COC(N)=O ,,-1.8070000410079956,-3.4702041083104804,-1.485115885734558,-1.7273904085159302,-2.3921337127685547,-2.1222500801086426,-1.957765817642212,-2.3748863331371663,-2.1687302524823524,-1.6275080100045045
0,173,CI,,-1.0,-3.4702041083104804,-1.4875767230987549,-1.5445808172225952,-1.994180679321289,-1.851339340209961,-2.0475664138793945,-1.2431395141908705,-1.6279713626714458,-1.0741304069455995
0,178,CCCCC(=O)CCCC,,-2.5799999237060547,-3.4702041083104804,-2.5905368328094482,-3.0398149490356445,-2.786836624145508,-3.3369863033294678,-3.082559585571289,-4.529495240710615,-2.7587886487612976,-2.671028108563031
0,180,CCC(C)CC,,-3.680000066757202,-3.4702041083104804,-2.9817419052124023,-2.891679048538208,-2.5865113735198975,-3.1941115856170654,-3.0872204303741455,-3.688692364014405,-3.0720488158654824,-3.392795329484512
0,183,ClCC#N,,-0.09200000017881393,-3.4702041083104804,-1.5828911066055298,-1.4211513996124268,-1.4078338146209717,-1.8383578062057495,-1.075002670288086,0.4515067627508289,0.21625122443120437,0.8367949954076135
0,190,CCCCCCCCC(=O)OCC,,-3.799999952316284,-3.4702041083104804,-3.0783138275146484,-4.0761637687683105,-3.193291425704956,-3.883232593536377,-3.5013394355773926,-4.902677753376772,-3.200393300484529,-3.008029669069411
0,193,CCC(C)Cl,,-1.9600000381469727,-3.4702041083104804,-2.1557366847991943,-2.2531678676605225,-1.7195738554000854,-2.6477060317993164,-2.3409361839294434,-2.43986031701119,-2.303265424647915,-2.0432666044385863
0,196,CCCCC#C,,-2.359999895095825,-3.4702041083104804,-3.1586010456085205,-2.3841261863708496,-1.711957573890686,-3.1852669715881348,-2.7298946380615234,-2.681085596393181,-2.298549637552409,-2.581866211546473
0,197,CCCCCCCC#C,,-4.239999771118164,-3.4702041083104804,-4.6953206062316895,-3.934070587158203,-2.6339755058288574,-4.490815162658691,-4.1936421394348145,-4.995080837418855,-4.163123198279945,-4.180736384159114
0,199,CC(C)OC(C)C,,-1.100000023841858,-3.4702041083104804,-1.9616388082504272,-1.2781870365142822,-1.5562790632247925,-2.6263294219970703,-2.036961555480957,-1.6821216641750256,-1.2314148145477095,-2.332825673972486
0,201,CNN,,1.340000033378601,-3.4702041083104804,0.9233753681182861,0.30526304244995117,-1.101027488708496,-0.7740991115570068,-0.1759650707244873,0.4149086158691171,0.1788599862799571,0.8792405681863785
0,202,CC#C,,-0.4099999964237213,-3.4702041083104804,-1.4523959159851074,-1.1621384620666504,-1.1178398132324219,-1.9549466371536255,-1.4661767482757568,-0.9301211919843229,-1.398296569179685,-0.06150544271600786
0,204,CCNP(=S)(OC)OC(=CC(=O)OC(C)C)C,,-3.4079999923706055,-3.4702041083104804,-2.344839096069336,-2.530802011489868,-2.747610569000244,-2.9419968128204346,-3.2331039905548096,-3.8169737627502363,-3.2819248637421405,-3.4842925004735137
0,205,C=CC=O,,0.5699999928474426,-3.4702041083104804,-0.17220282554626465,-0.8300125598907471,-1.149886131286621,-1.1307005882263184,-0.7494683265686035,-0.33217205850628595,0.006542525266311041,0.5990190325428918
0,209,CCCCl,,-1.4700000286102295,-3.4702041083104804,-1.8890914916992188,-1.9775681495666504,-1.6291632652282715,-2.2456414699554443,-1.7793943881988525,-1.9489443215167288,-1.7519367327882307,-1.4113695124731318
0,210,CCOC(=O)C,,-0.03999999910593033,-3.4702041083104804,-0.6805214881896973,-1.1704344749450684,-1.2265355587005615,-1.4906210899353027,-0.9453890323638916,0.8494818192936018,0.16215556627748412,0.42405018244277176
0,211,CCCC(C)(C)C,,-4.360000133514404,-3.4702041083104804,-3.2676517963409424,-2.9572978019714355,-2.908751964569092,-3.290212392807007,-3.2987265586853027,-3.8920626011293415,-3.91974955007828,-4.2584207859263845
0,214,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,,-3.8959999084472656,-3.4702041083104804,-4.414242744445801,-4.982566833496094,-4.217967510223389,-5.08595609664917,-4.858822822570801,-4.698047899517804,-5.143215301535691,-4.703710809551492
0,227,CC(=C)C=C,,-2.0299999713897705,-3.4702041083104804,-0.9446210861206055,-1.479339599609375,-1.230621099472046,-2.0645761489868164,-1.6230885982513428,-2.3624080882943925,-1.972610654875518,-1.6837249354378114
0,228,CC(C)=CCCC(O)(C)C=C,,-1.9900000095367432,-3.4702041083104804,-1.9746333360671997,-2.10957407951355,-1.8200559616088867,-2.590320348739624,-2.0828311443328857,-3.300586518914627,-2.502481223401569,-2.3338801844980597
0,233,OCC(O)C(O)C(O)C(O)CO ,,0.05999999865889549,-3.4702041083104804,2.166217565536499,0.5620548725128174,-1.1019830703735352,0.2728235721588135,0.8655016422271729,-0.3345014339872332,-0.8118580722973816,0.8143970534327114
0,237,CCCC(=O)CCC,,-1.2999999523162842,-3.4702041083104804,-1.7492133378982544,-1.9379383325576782,-2.1051583290100098,-2.437744140625,-2.1160731315612793,-2.816250908399117,-1.3436665302937623,-1.5118580004412434
0,238,CC(=O)C(C)(C)C,,-0.7200000286102295,-3.4702041083104804,-1.3874480724334717,-1.4558253288269043,-1.9428304433822632,-1.853153109550476,-1.7042860984802246,-0.36146388193659584,-0.4946720935499181,-0.468623217996072
0,242,ClC(Cl)(Cl)C#N,,-2.1679999828338623,-3.4702041083104804,-2.9624581336975098,-2.6043593883514404,-3.1894912719726562,-2.851201057434082,-2.3992466926574707,-0.9101558976114301,-1.470683461290306,-1.2120095432854838
0,244,CCCCCCCCC(=O)C,,-3.299999952316284,-3.4702041083104804,-3.0529282093048096,-3.9593346118927,-3.095996379852295,-3.861203193664551,-3.505526542663574,-5.05911204392884,-3.083216870619033,-2.5695080391228347
0,251,CSC,,-0.44999998807907104,-3.4702041083104804,-1.076672077178955,-1.4015541076660156,-1.2516729831695557,-1.630967617034912,-1.2998871803283691,-0.3073862457908345,-0.6350393936532555,0.31911067709821456
0,253,CCOC(=O)N,,0.8500000238418579,-3.4702041083104804,-0.51493239402771,-0.9746425151824951,-1.2149364948272705,-1.2909727096557617,-0.8789737224578857,0.2485894608271364,0.12687699339166184,0.20250421825306547
0,255,CC(C)C(O)C(C)C,,-1.2200000286102295,-3.4702041083104804,-1.4442479610443115,-1.442997932434082,-2.48956298828125,-2.175201654434204,-1.7439662218093872,-1.6124902705327768,-0.6329125127779154,-0.923170009061676
0,267,CCCCBr,,-2.369999885559082,-3.4702041083104804,-3.0455079078674316,-2.8528966903686523,-2.4895424842834473,-2.88893985748291,-2.661067247390747,-3.077608532970587,-2.792640473552285,-3.1537003657278473
0,269,CC(C)CC(=O)C,,-0.7400000095367432,-3.4702041083104804,-1.4381017684936523,-1.8336567878723145,-1.8922773599624634,-2.0441272258758545,-1.5170948505401611,-1.1033463218102408,-0.5725104435885385,-0.6780703580456564
0,276,OCC(O)C(O)C(O)C(O)CO,,1.090000033378601,-3.4702041083104804,2.166217565536499,0.5620548725128174,-1.1019830703735352,0.2728235721588135,0.8655016422271729,-0.3345014339872332,-0.8118580722973816,0.8143970534327114
0,277,CCS,,-0.6000000238418579,-3.4702041083104804,-1.4577386379241943,-1.270155906677246,-1.3384160995483398,-1.7274750471115112,-1.219484806060791,-0.5766901755956613,-0.6254512823528202,0.3691406309827619
0,278,ClCC(Cl)Cl,,-1.4800000190734863,-3.4702041083104804,-2.5140185356140137,-2.3057103157043457,-2.6645777225494385,-2.40572452545166,-2.184324264526367,-2.0066708227034695,-2.300848481933039,-2.4336916211001225
0,284,CCCCCCCCl,,-4.0,-3.4702041083104804,-4.0501627922058105,-4.109030246734619,-3.0206193923950195,-3.964448928833008,-3.6971442699432373,-5.279737069076198,-3.9422428762512247,-4.026639166599109
0,287,ClC(Cl)C(Cl)Cl,,-1.7400000095367432,-3.4702041083104804,-3.035684108734131,-2.6873443126678467,-3.4773964881896973,-2.86438250541687,-2.7757177352905273,-2.6391950656554055,-3.097048699064228,-3.5204292395206807
0,292,CCN(CC)C(=O)C(=CCOP(=O)(OC)OC)Cl,,0.5230000019073486,-3.4702041083104804,-2.2685790061950684,-2.4797115325927734,-2.6079607009887695,-2.76560378074646,-3.492074966430664,-3.8402466277039293,-3.34917664962865,-3.726401771907335
0,296,CCCCCCCl,,-3.119999885559082,-3.4702041083104804,-3.5391852855682373,-3.6655025482177734,-2.6674318313598633,-3.519841432571411,-3.207575798034668,-4.57368182021936,-3.5485748765452825,-3.7073135934907087
0,299,CCCCCCCCCCCCCCCCCCCCCCCCCC,,-8.333999633789062,-3.4702041083104804,-10.867977142333984,-9.17982292175293,-6.929315090179443,-10.340117454528809,-10.916129112243652,-3.734068353725182,-7.67454702892253,-7.49936898373665
0,301,CC(Cl)Cl,,-1.2899999618530273,-3.4702041083104804,-1.7905949354171753,-1.9054234027862549,-2.033353805541992,-2.1326746940612793,-1.91977858543396,-1.5620028237226231,-2.2027842302495055,-2.4045336576248335
0,307,ClC(Cl)(Cl)Cl,,-2.309999942779541,-3.4702041083104804,-3.245797872543335,-2.796262741088867,-4.0882463455200195,-2.7499032020568848,-2.529144763946533,-2.140804882607817,-3.0495518925581027,-3.417357406973045
0,314,COC(C)(C)C,,-0.23999999463558197,-3.4702041083104804,-1.4130752086639404,-1.4082810878753662,-1.5383044481277466,-2.093134641647339,-1.6613138914108276,-0.4183864660372305,-0.44148857820800413,-1.0277809469356964
0,316,CCCCCCCCCCCCCCCCO,,-7.0,-3.4702041083104804,-5.324189186096191,-4.649576187133789,-4.753872871398926,-5.961413383483887,-5.611077308654785,-4.559743251635133,-5.50819352790666,-5.692195995017177
0,327,CCC(C)(C)CO,,-1.0399999618530273,-3.4702041083104804,-1.1779248714447021,-1.5799448490142822,-2.313264846801758,-1.815623164176941,-1.6617658138275146,-1.233066996336099,-0.38331285400994874,-0.7796710907010231
0,328,CCCOC(=O)CCC,,-1.75,-3.4702041083104804,-1.548169493675232,-1.8327637910842896,-1.912010908126831,-2.1777682304382324,-1.700800895690918,-2.0646514268180227,-1.491135630186825,-1.562653482606963
0,332,CCCOC=O,,-0.49000000953674316,-3.4702041083104804,-1.073713779449463,-1.2163095474243164,-1.4309475421905518,-1.584653377532959,-1.1947803497314453,-0.23261000888210814,0.11346205809058908,0.27782768393354573
0,335,CC(C)CC(C)C,,-4.260000228881836,-3.4702041083104804,-3.46740984916687,-3.3391523361206055,-2.8899736404418945,-3.461768388748169,-3.342386245727539,-4.031822383095991,-3.3982599338955346,-3.7774182991817393
0,347,CCCCCCCCCC(=O)OCC,,-4.099999904632568,-3.4702041083104804,-3.4673116207122803,-4.444285869598389,-3.4375436305999756,-4.291253566741943,-4.0004119873046875,-5.069850755559628,-4.042297541522593,-4.446456392985859
0,349,CCCOCC,,-0.6600000262260437,-3.4702041083104804,-1.8664705753326416,-1.4855879545211792,-1.4562230110168457,-2.2713732719421387,-1.695658802986145,-1.734736510563653,-0.5207524828868019,-1.307084754636347
0,350,CC(C)O,,0.4300000071525574,-3.4702041083104804,-0.20409560203552246,-0.4256160259246826,-1.2953238487243652,-1.4360871315002441,-0.9839465618133545,0.4401094914325574,0.2034316704391478,0.6669946918448627
0,352,ClC(Br)Br,,-1.899999976158142,-3.4702041083104804,-3.036728858947754,-2.4710209369659424,-3.889216899871826,-2.6820013523101807,-2.8151378631591797,-2.3278771512693224,-2.8762470513657927,-3.2236302313545995
0,354,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,,-3.369999885559082,-3.4702041083104804,-2.3436267375946045,-2.799064874649048,-3.3166158199310303,-2.6809840202331543,-2.745743989944458,-3.5217808925525738,-3.5404325098000338,-3.033612947996515
0,356,C/C=C/C=O,,0.3199999928474426,-3.4702041083104804,-0.26744818687438965,-0.8884878158569336,-1.206390619277954,-1.1863327026367188,-0.7233045101165771,-0.4992322512635501,0.0778751177753081,0.5064377604929687
0,359,CCCCCC(=O)OC,,-1.8700000047683716,-3.4702041083104804,-1.5454366207122803,-2.1192750930786133,-2.080129623413086,-2.1300766468048096,-1.7633031606674194,-2.0646514268180227,-1.5552918608943151,-1.562653482606963
0,367,CCC(=O)OC,,-0.14000000059604645,-3.4702041083104804,-0.47141146659851074,-1.0744614601135254,-1.3366634845733643,-1.4783791303634644,-1.0016093254089355,0.8494818192936018,0.14739556670094203,0.42405018244277176
0,377,CCCC(=O)OC,,-1.9199999570846558,-3.4702041083104804,-0.9066479206085205,-1.3552358150482178,-1.5550875663757324,-1.7050071954727173,-1.228797197341919,0.03667822574362667,-0.1934530210284397,-0.1928503428563227
0,380,CCCCCC(=O)OCC,,-2.3499999046325684,-3.4702041083104804,-1.8763097524642944,-2.578989028930664,-2.2270898818969727,-2.536487579345703,-2.0947389602661133,-3.079268943894145,-2.0417906249460396,-1.7411760705420414
0,384,CCCCCCC=C,,-4.440000057220459,-3.4702041083104804,-3.6945722103118896,-3.5954132080078125,-2.5024473667144775,-3.774380683898926,-3.7487268447875977,-5.0858116094479175,-4.148401625992446,-4.198859874678077
0,388,CCCC(O)CC,,-0.800000011920929,-3.4702041083104804,-1.1561222076416016,-1.3311829566955566,-2.060009002685547,-2.1243317127227783,-1.6911464929580688,-1.8126824620467747,-0.5182381202453846,-0.7935182463570106
0,393,CCCCCCCC(C)O,,-2.740000009536743,-3.4702041083104804,-2.1939988136291504,-2.5873594284057617,-3.024458646774292,-3.37903094291687,-2.8377931118011475,-4.361739521493208,-2.4453673008484813,-2.8164963043854505
0,395,CCCC(=O)CC,,-0.8299999833106995,-3.4702041083104804,-1.2929346561431885,-1.565068006515503,-1.8121618032455444,-2.01400089263916,-1.6165902614593506,-1.7785896266978636,-0.8680782748724996,-1.4347334550419566
0,403,ClCBr,,-0.8899999856948853,-3.4702041083104804,-2.0933005809783936,-1.9182534217834473,-2.5360612869262695,-1.9065438508987427,-1.5837360620498657,-1.3920191549135876,-1.8414212675849126,-2.0561814358361348
0,430,CCN(CC)C(=S)SSC(=S)N(CC)CC,,-4.860000133514404,-3.4702041083104804,-4.60267972946167,-4.247433662414551,-5.151256561279297,-3.032322645187378,-3.7166268825531006,-4.520019020105537,-4.433694705823268,-4.435303802094303
0,435,CCCCCCCCO,,-2.390000104904175,-3.4702041083104804,-2.0022926330566406,-2.3649821281433105,-2.839627742767334,-2.90769624710083,-2.3315048217773438,-4.02067947627432,-1.9007918861513098,-2.263443214286466
0,436,CCSCC,,-1.340000033378601,-3.4702041083104804,-2.021951675415039,-1.828824520111084,-1.2609913349151611,-2.2614734172821045,-1.8897114992141724,-1.8977601659728025,-1.5240701499403944,-1.841217127881273
0,437,ClCCCl,,-1.059999942779541,-3.4702041083104804,-1.9707919359207153,-1.8940184116363525,-1.8078595399856567,-1.9540935754776,-1.4641342163085938,-1.4966438254380314,-1.6908849873776954,-1.5384060290711037
0,438,CCC(C)(C)Cl,,-2.509999990463257,-3.4702041083104804,-2.3740487098693848,-2.2266275882720947,-1.86504065990448,-2.770686626434326,-2.5310919284820557,-2.9588235658673248,-2.8965466455561764,-2.869169029620388
0,439,ClCCBr,,-1.3200000524520874,-3.4702041083104804,-2.4912028312683105,-2.1644110679626465,-2.411816120147705,-2.231253147125244,-1.8759512901306152,-1.805585765574199,-1.8657657443443463,-2.016759069874771
0,444,CCCCCCCC=C,,-5.050000190734863,-3.4702041083104804,-4.202075958251953,-4.048373699188232,-2.825878381729126,-4.202661514282227,-4.236500263214111,-5.583325184765176,-4.745794584286906,-4.682969218225686
0,446,CCC(C)(O)CC,,-0.36000001430511475,-3.4702041083104804,-1.2931644916534424,-1.5983258485794067,-2.0582237243652344,-2.074735641479492,-1.8066189289093018,-1.3535939260979153,-0.5166270093462012,-0.7610024574718527
0,454,CCCCC(C)O,,-0.8899999856948853,-3.4702041083104804,-1.2144312858581543,-1.427370309829712,-2.0473384857177734,-2.123602867126465,-1.6699668169021606,-1.8126824620467596,-0.5158342311456278,-0.7935182463570106
0,460,CCCCCO,,-0.6000000238418579,-3.4702041083104804,-0.940638542175293,-1.2114500999450684,-1.853117823600769,-1.8257932662963867,-1.3775005340576172,-1.3520347730860438,-0.05520145636447179,0.2723463435297162
0,463,ClCCC#N ,,-0.28999999165534973,-3.4702041083104804,-1.9247729778289795,-1.5686495304107666,-1.40578293800354,-2.109809398651123,-1.277014970779419,0.07008657511216043,0.06928370093933683,0.2226233570684022
0,470,CC(C)C(C)O,,-0.18000000715255737,-3.4702041083104804,-0.8724212646484375,-0.9839038848876953,-1.8229689598083496,-1.768784761428833,-1.2904441356658936,-0.3935412591175287,0.0917065769029309,0.855614805427371
0,472,CCCCCCCCCC(=O)OC,,-4.690000057220459,-3.4702041083104804,-3.044110059738159,-4.033285617828369,-3.308561086654663,-3.859971523284912,-3.6060593128204346,-4.902677753376772,-3.1915142147532753,-3.008029669069411
0,474,CC(C)CBr,,-2.430000066757202,-3.4702041083104804,-2.9045944213867188,-2.619236469268799,-2.5061099529266357,-2.8023457527160645,-2.5719642639160156,-2.5562134837880572,-2.3175354646376904,-2.440359015395133
0,475,CCI,,-1.600000023841858,-3.4702041083104804,-1.8007938861846924,-1.832324743270874,-1.8602927923202515,-2.1961913108825684,-2.2341465950012207,-1.6796085249637374,-1.8290264029558454,-2.319653381189363
0,477,CCCCCCBr,,-3.809999942779541,-3.4702041083104804,-4.144054889678955,-3.875418186187744,-3.2609403133392334,-3.793897867202759,-3.6356844902038574,-4.785934835386037,-3.918635594934069,-4.327194381479429
0,478,CCCC(C)C,,-3.740000009536743,-3.4702041083104804,-3.078310012817383,-3.052156448364258,-2.585038900375366,-3.2002878189086914,-3.0868966579437256,-3.688692364014405,-3.0770210366571935,-3.392795329484512
0,484,BrC(Br)Br,,-1.909999966621399,-3.4702041083104804,-3.452528238296509,-2.70284366607666,-4.233351230621338,-2.9074666500091553,-3.1593453884124756,-2.796269632547152,-3.2467968027459237,-3.908217556525778
0,485,COP(=O)(OC)C(O)C(Cl)(Cl)Cl,,-0.2199999988079071,-3.4702041083104804,-1.6396511793136597,-2.1485650539398193,-3.338191509246826,-2.1305930614471436,-2.1480488777160645,-4.414241408766772,-2.9916138499834877,-2.882352263026217
0,490,CC(C)Br,,-1.590000033378601,-3.4702041083104804,-2.47298002243042,-2.130253791809082,-1.7781453132629395,-2.4603700637817383,-2.2001891136169434,-1.929193108198258,-2.1969358656804947,-2.4369152919861268
0,491,CC(C)CC(C)(C)C,,-4.739999771118164,-3.4702041083104804,-3.63107967376709,-3.30159330368042,-3.1517391204833984,-3.5883569717407227,-3.596804618835449,-4.226569026187333,-4.04614913730552,-4.399868483589904
0,494,CCC,,-1.940000057220459,-3.4702041083104804,-1.5677568912506104,-1.6257424354553223,-1.612148404121399,-2.1674978733062744,-1.8906718492507935,-1.8395908248250974,-1.7391874727569128,-1.6877457336170583
0,505,CCOC=C,,-0.8500000238418579,-3.4702041083104804,-0.8826971054077148,-0.8606195449829102,-1.1805038452148438,-1.6020092964172363,-1.1653764247894287,-1.0016992315753175,-0.21193879148762215,-0.2886468663956647
0,506,CCC#C,,-1.2400000095367432,-3.4702041083104804,-1.9348084926605225,-1.3491053581237793,-1.263639211654663,-2.3210387229919434,-1.7448604106903076,-1.278679516447713,-1.4170719401299094,0.13769935925370813
0,508,CCCCC(C)(O)CC,,-1.600000023841858,-3.4702041083104804,-1.9486913681030273,-2.335207462310791,-2.7032830715179443,-2.903970718383789,-2.4879581928253174,-3.236838423176227,-1.9159588819557707,-2.2866444312143868
0,516,CC#N,,0.25999999046325684,-3.4702041083104804,-0.8431122303009033,-0.9879400730133057,-1.1220910549163818,-1.6777538061141968,-1.0331995487213135,0.644003141337989,0.18540389244719538,0.5787927475390203
0,519,ClCC(Cl)(Cl)Cl,,-2.180000066757202,-3.4702041083104804,-3.307025194168091,-3.0135204792022705,-3.747032880783081,-2.9207940101623535,-2.567267894744873,-2.324566640527359,-3.1189239349831968,-3.5597294273052724
0,520,CCCCO,,0.0,-3.4702041083104804,-0.61590576171875,-0.8073265552520752,-1.5992729663848877,-1.6462383270263672,-1.1533708572387695,-0.4676511523527691,0.12203619041373595,0.5732885371252705
0,524,CC(C)CCO,,-0.5099999904632568,-3.4702041083104804,-0.9147439002990723,-1.0565576553344727,-1.9162439107894897,-1.7775899171829224,-1.258192777633667,-0.7682909062558476,0.035662685105497395,0.7704024560781096
0,526,CC(=C)C,,-2.3299999237060547,-3.4702041083104804,-1.2237398624420166,-1.455782175064087,-1.3017406463623047,-2.0821659564971924,-1.6921578645706177,-1.8199766967385025,-1.764282204395012,-1.4133418324518636
0,528,CC(=C)C(=C)C,,-2.4000000953674316,-3.4702041083104804,-1.4274587631225586,-1.8627430200576782,-1.32936429977417,-2.3293421268463135,-1.9971418380737305,-2.8029734028320665,-2.5530321169241326,-2.4392765414342605
0,538,CCCI,,-2.2899999618530273,-3.4702041083104804,-2.4307310581207275,-2.3537869453430176,-2.1930665969848633,-2.5848634243011475,-2.6790552139282227,-2.4356666434840677,-2.268543531379883,-2.4213443590726844
0,540,CCCO,,0.6200000047683716,-3.4702041083104804,-0.29872560501098633,-0.3620610237121582,-1.3682918548583984,-1.4649558067321777,-0.9577534198760986,0.22547211679754664,0.18359833700978478,0.589489503195713
0,542,CCCC(C)O,,-0.28999999165534973,-3.4702041083104804,-0.9136583805084229,-1.041532278060913,-1.76033353805542,-1.8538227081298828,-1.395669937133789,-0.880844871714372,-0.06870238216202698,0.30486213241487414
0,548,ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl,,-4.920000076293945,-3.4702041083104804,-4.814953804016113,-4.2240891456604,-5.731985092163086,-4.3250274658203125,-5.1720967292785645,-5.121953928596117,-5.598096585362674,-5.77108812091229
0,550,CCC(C)CCO,,-0.7099999785423279,-3.4702041083104804,-1.1788256168365479,-1.3583095073699951,-2.2082676887512207,-2.010153293609619,-1.5085997581481934,-1.6944698328232164,-0.3849239649091323,-0.8121868795861811
0,553,CCCCI,,-2.9600000381469727,-3.4702041083104804,-3.0129735469818115,-2.93924617767334,-2.609367609024048,-3.0177230834960938,-3.145402669906616,-3.292841729119176,-2.9072485439521922,-3.206511356013813
0,564,CCCCCCCC(=O)OCC,,-3.390000104904175,-3.4702041083104804,-2.6819510459899902,-3.646055221557617,-2.9103660583496094,-3.450544595718384,-3.0080955028533936,-4.531739885644951,-3.036598418284777,-2.9464854808569254
0,565,CCSSCC,,-2.4200000762939453,-3.4702041083104804,-2.132256031036377,-2.1309709548950195,-2.1208748817443848,-2.3460497856140137,-1.91395902633667,-2.660768679770558,-2.3984326868486554,-3.145829299785793
0,566,CCOCCOCC,,-0.7699999809265137,-3.4702041083104804,-1.8101776838302612,-1.2719812393188477,-1.2290191650390625,-2.05440616607666,-1.3812766075134277,-2.3365659124926257,-1.0531401053196883,-0.4509686707973301
0,569,CCCCCC=C,,-3.7300000190734863,-3.4702041083104804,-3.154740333557129,-3.0813138484954834,-2.1548995971679688,-3.3307924270629883,-3.241701602935791,-4.405856479824724,-3.50957005757188,-3.6925946441255704
0,574,CCCCN(CC)C(=O)SCCC,,-3.5299999713897705,-3.4702041083104804,-3.0758016109466553,-3.2006852626800537,-2.909808874130249,-3.247481346130371,-3.424685001373291,-4.575560519615191,-3.3453133747429447,-3.243598725373544
0,575,CCCCOC=O,,-1.3700000047683716,-3.4702041083104804,-1.393846035003662,-1.599303960800171,-1.6645784378051758,-1.7727515697479248,-1.3950140476226807,-1.250771298072046,-0.16669432323992772,-0.35870803774535426
0,577,BrC(Cl)Cl,,-1.5399999618530273,-3.4702041083104804,-2.656911849975586,-2.26430606842041,-3.4451401233673096,-2.409325122833252,-2.475454330444336,-1.9053865239582675,-2.554729716733336,-2.690926999048308
0,581,CBr,,-0.7900000214576721,-3.4702041083104804,-1.5178152322769165,-1.479718565940857,-1.770506501197815,-1.7297430038452148,-1.5557900667190552,-1.0577537059773685,-1.3753020074603073,0.40286253211041634
0,598,CC(C)C=C,,-2.7300000190734863,-3.4702041083104804,-2.0171494483947754,-1.4879146814346313,-1.6523381471633911,-2.4252572059631348,-1.9902222156524658,-2.3378723791248817,-2.208908592287629,-2.4693774120721894
0,600,CC,,-1.3600000143051147,-3.4702041083104804,-0.9627678394317627,-1.1743443012237549,-1.3364620208740234,-1.8466885089874268,-1.5652018785476685,-1.4617126465676762,-1.4958359120522076,0.0183736220249323
0,605,CC(=O)N,,1.5800000429153442,-3.4702041083104804,0.01113128662109375,-0.8690063953399658,-1.154367208480835,-1.0480704307556152,-0.49327778816223145,0.7065965254150397,0.19302103534807902,0.6174748746446501
0,608,CC(O)C(C)(C)C,,-0.6200000047683716,-3.4702041083104804,-1.2476537227630615,-1.278275966644287,-2.2066457271575928,-1.8045549392700195,-1.6329848766326904,-0.6048901208430735,-0.3290090022316402,-0.6262817033770757
0,609,CCCC(=O)OCC,,-1.3600000143051147,-3.4702041083104804,-1.1589593887329102,-1.5700407028198242,-1.6406415700912476,-1.8791106939315796,-1.3703503608703613,-0.98157928350542,-1.078883207955679,-1.054478853687463
0,613,CCCCCCCCCO,,-3.009999990463257,-3.4702041083104804,-2.4017090797424316,-2.7502801418304443,-3.1225531101226807,-3.34982967376709,-2.7342920303344727,-4.596383374718173,-2.4515620245515666,-2.7446666029970905
0,614,BrCBr,,-1.1699999570846558,-3.4702041083104804,-2.5768821239471436,-2.148094654083252,-3.0313165187835693,-2.1993660926818848,-2.0256145000457764,-1.7487000463461677,-2.051437480303384,-2.307494836862262
0,617,CCSC(=O)N(CC(C)C)CC(C)C,,-3.680000066757202,-3.4702041083104804,-3.258378267288208,-3.5990347862243652,-3.242466688156128,-3.501023292541504,-3.5718252658843994,-4.3073635759265425,-3.588992364478491,-3.4034136518911007
0,618,O=N(=O)OCC(CON(=O)=O)ON(=O)=O ,,-2.2200000286102295,-3.4702041083104804,-1.3184244632720947,-1.1554205417633057,-1.3523411750793457,-1.8488072156906128,-1.2598977088928223,-3.6393146784659676,-2.1072890915206024,-1.805680763479281
0,620,CCCCCl,,-2.0299999713897705,-3.4702041083104804,-2.4618799686431885,-2.5658340454101562,-1.9333587884902954,-2.6148812770843506,-2.224409580230713,-2.805416120163516,-2.312244089559371,-2.1747315369890634
0,628,CCNC(=S)NCC,,-1.4600000381469727,-3.4702041083104804,-1.6790211200714111,-2.0328361988067627,-1.9499565362930298,-1.9896552562713623,-1.847589135169983,-1.5162051357404898,-1.214029503429151,-0.7883839672483518
0,630,CCCCC(=O)OC,,-1.340000033378601,-3.4702041083104804,-1.2165203094482422,-1.7177528142929077,-1.793212890625,-1.863556146621704,-1.457320213317871,-0.98157928350542,-1.0927805577987542,-1.054478853687463
0,635,CCCCCOC(=O)CC,,-1.2799999713897705,-3.4702041083104804,-1.8229352235794067,-2.5180094242095947,-2.2425355911254883,-2.5377137660980225,-2.0964536666870117,-3.079268943894145,-1.9909274962196746,-1.7411760705420414
0,638,CCBr,,-1.090000033378601,-3.4702041083104804,-1.827635407447815,-1.737967610359192,-1.7554901838302612,-2.0891218185424805,-1.759918212890625,-1.464297899935505,-1.648458267149255,-1.609425313359446
0,639,CCC#CCC,,-1.9900000095367432,-3.4702041083104804,-2.3604891300201416,-1.7963954210281372,-1.4322617053985596,-2.918048620223999,-2.4920220375061035,-2.1739780622878966,-2.2768709715568116,-2.4836938203703536
0,641,CCC(=C)C,,-2.7300000190734863,-3.4702041083104804,-1.8905370235443115,-1.7697666883468628,-1.5190870761871338,-2.320326805114746,-2.1281943321228027,-2.4933230473557058,-2.2937401065879635,-2.3872369514524863
0,651,CCOC(C)OCC,,-0.4300000071525574,-3.4702041083104804,-1.5937893390655518,-1.313873291015625,-1.2925238609313965,-2.1762266159057617,-1.5253932476043701,-1.9080565447249582,-1.1976882214999154,-1.3561525658977869
0,653,CCCCOCCO,,-0.41999998688697815,-3.4702041083104804,-0.992304801940918,-1.3304214477539062,-1.6124098300933838,-1.8053269386291504,-1.2333028316497803,-2.1198649016944033,-0.9517210651412314,-0.31725272315874764
0,663,ClCCCCl,,-1.6200000047683716,-3.4702041083104804,-2.47678279876709,-2.414344310760498,-1.86197030544281,-2.3534626960754395,-1.7983818054199219,-2.37341403582241,-2.2323909362025915,-2.446194821744671
0,666,CC(C)C(C)C,,-3.6500000953674316,-3.4702041083104804,-2.930293083190918,-2.61983323097229,-2.62136173248291,-3.0136489868164062,-2.793562650680542,-3.201616710415595,-3.0168997658076027,-3.198453851937439
0,667,CCC=C,,-1.940000057220459,-3.4702041083104804,-1.3619930744171143,-1.542293667793274,-1.3814399242401123,-2.1044321060180664,-1.7338926792144775,-2.0236807268610653,-1.7912783151455813,-1.4148915943102731
0,670,FC(F)(Cl)C(F)(Cl)Cl,,-3.0399999618530273,-3.4702041083104804,-3.3387045860290527,-3.2875843048095703,-3.639925241470337,-3.130772113800049,-2.8827362060546875,-2.8785905710060997,-3.6823598711345564,-3.8307491286183084
0,671,CCC#N,,0.2800000011920929,-3.4702041083104804,-1.1995275020599365,-1.1557796001434326,-1.2561194896697998,-1.9524378776550293,-1.2362964153289795,0.5291820153395213,0.16200352540081017,0.6230004249847851
0,679,OCC(O)CO,,1.1200000047683716,-3.4702041083104804,1.246147871017456,-0.030975818634033203,-1.0924146175384521,-0.6062180995941162,0.05303955078125,-0.7018441798126687,0.07559654956822386,0.7575658071360833
0,684,CCCCOC,,-0.9900000095367432,-3.4702041083104804,-1.8903671503067017,-1.6911264657974243,-1.6161609888076782,-2.2501866817474365,-1.6214739084243774,-1.734736510563653,-0.5323958161107608,-1.307084754636347
0,687,CN(C)C(=O)C,,1.1100000143051147,-3.4702041083104804,-0.37548065185546875,-0.9933390617370605,-1.2109899520874023,-1.1866209506988525,-0.686913251876831,1.0438736971073421,0.17054028886503317,0.6805157447607139
0,689,C=C,,-0.4000000059604645,-3.4702041083104804,-0.4934525489807129,-0.9830167293548584,-1.109696626663208,-1.4888635873794556,-1.1754732131958008,-1.0497597750342256,-1.3129129217546143,0.09806447297296166
0,690,CC(C)(C)CCO,,-0.5,-3.4702041083104804,-1.1995575428009033,-1.3502130508422852,-2.313563585281372,-1.777858018875122,-1.594513177871704,-0.8589324568186587,-0.33359122459358564,-0.7101198966130788
0,698,CC(C)SC(C)C,,-2.240000009536743,-3.4702041083104804,-2.7888917922973633,-2.26265025138855,-1.3569021224975586,-3.0386667251586914,-2.6510820388793945,-2.9217385813312005,-2.5733649950087383,-3.3616928762963676
0,700,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,,-5.539999961853027,-3.4702041083104804,-4.905737400054932,-4.6971235275268555,-5.41788387298584,-4.253846168518066,-4.531496047973633,-3.268238379590029,-5.85978726260778,-5.65637415091042
0,705,CCCC(C)(C)CO,,-1.5199999809265137,-3.4702041083104804,-1.489729642868042,-1.9503158330917358,-2.599368095397949,-2.128016710281372,-1.9049328565597534,-2.1815471484774935,-1.1317173920807544,-1.4818227434455922
0,712,CCCOC,,-0.38999998569488525,-3.4702041083104804,-1.2671737670898438,-1.2941343784332275,-1.385159969329834,-1.9187498092651367,-1.3603887557983398,-0.7404057559705417,-0.12413521967605547,0.30995807545832715
0,713,CC(C)OC(=O)C,,-0.550000011920929,-3.4702041083104804,-0.9432895183563232,-1.086444616317749,-1.3778283596038818,-1.706023931503296,-1.1112537384033203,0.528236712243312,-0.09189157644436644,-0.0656817775860319
0,720,ClC=C,,-1.75,-3.4702041083104804,-0.9225435256958008,-1.252687931060791,-1.4983521699905396,-1.543845295906067,-1.383155107498169,-1.4299409340145668,-1.4046442464365378,-1.3214153095902865
0,722,BrC(Br)(Br)Br,,-3.140000104904175,-3.4702041083104804,-4.05519962310791,-3.353013277053833,-5.252022743225098,-3.48408579826355,-3.913649320602417,-3.9724251821088123,-4.154950403722192,-4.526094826042143
0,734,CCCCCCCCC,,-5.880000114440918,-3.4702041083104804,-4.737955570220947,-4.574321746826172,-3.3904576301574707,-4.64653205871582,-4.734580993652344,-6.0343125086350025,-5.127892782573978,-5.504948338913399
0,743,CCCCCC(C)C,,-5.079999923706055,-3.4702041083104804,-4.109560966491699,-4.03678035736084,-3.159011125564575,-4.07798433303833,-4.059120178222656,-5.258446132903645,-4.220756588582956,-4.9497755589395
0,747,CCC(O)C(C)C,,-0.699999988079071,-3.4702041083104804,-1.1577587127685547,-1.2228024005889893,-2.1179628372192383,-1.9960243701934814,-1.54228937625885,-1.2317324137427423,-0.39741794664470614,-0.7796710907010231
0,751,CCCCCCC,,-4.53000020980835,-3.4702041083104804,-3.748748302459717,-3.806150197982788,-2.8691835403442383,-3.811944007873535,-3.7997426986694336,-4.981527986065298,-4.096182243840721,-4.736625349066018
0,757,CCCCCC(=O)C,,-1.4500000476837158,-3.4702041083104804,-1.8548649549484253,-2.432706117630005,-2.1344988346099854,-2.5056610107421875,-2.0881004333496094,-2.816250908399117,-1.3328487519183485,-1.5118580004412434
0,758,COP(=O)(NC(C)=O)SC ,,0.5400000214576721,-3.4702041083104804,-1.1211345195770264,-1.871059536933899,-1.7032923698425293,-1.758379340171814,-1.9725345373153687,-2.880880407431026,-1.7316064946648695,-2.0296250636226243
0,759,CCCCSP(=O)(SCCCC)SCCCC,,-5.139999866485596,-3.4702041083104804,-4.920611381530762,-5.283170223236084,-5.158306121826172,-5.491091728210449,-5.492569923400879,-4.904818123525605,-6.129113958477973,-5.954958595322667
0,762,CC=C(C)C,,-2.559999942779541,-3.4702041083104804,-1.5109660625457764,-1.4938324689865112,-1.3906900882720947,-2.2336888313293457,-1.8305027484893799,-2.285125019672486,-2.295273440012028,-2.398857107924885
0,766,CCCC(C)(O)CC,,-0.9800000190734863,-3.4702041083104804,-1.5891786813735962,-1.980339527130127,-2.374417304992676,-2.477473020553589,-2.110105514526367,-2.303090976141429,-1.176348007172031,-1.4107789850340722
0,767,CCCCCCCC,,-5.239999771118164,-3.4702041083104804,-4.268193244934082,-4.21968936920166,-3.1519224643707275,-4.239288806915283,-4.287513732910156,-5.613061719591992,-4.575617103231016,-4.981207156807366
0,770,CCC=O,,0.5799999833106995,-3.4702041083104804,-0.3268446922302246,-0.7340819835662842,-1.3152222633361816,-1.3344852924346924,-0.8801300525665283,0.3667869042962133,0.1322497888732515,0.22280851887922018
0,773,ClC(Cl)Cl,,-1.1699999570846558,-3.4702041083104804,-2.3021116256713867,-2.0776357650756836,-2.86605167388916,-2.162069320678711,-2.1167712211608887,-1.555839104282791,-2.271761145749617,-2.3395218828366917
0,777,CCCCC(CC)C=O,,-2.130000114440918,-3.4702041083104804,-2.037156105041504,-2.329329252243042,-2.740377426147461,-2.78299617767334,-2.419078826904297,-3.645115422153828,-2.0170685594116557,-1.8071980612789165
0,781,CCC(CC)C=O,,-1.5199999809265137,-3.4702041083104804,-1.2866308689117432,-1.6129604578018188,-2.0800797939300537,-2.0427799224853516,-1.563113808631897,-1.6417476678326914,-0.6485832219986837,-0.7503753396911376
0,782,CCCOCCC,,-1.6200000047683716,-3.4702041083104804,-2.4944069385528564,-1.7384592294692993,-1.702880620956421,-2.6913528442382812,-2.231532096862793,-2.783059095793364,-1.2409714809699308,-2.589533333110523
0,783,CCCCCCCCCCCCCCO,,-5.840000152587891,-3.4702041083104804,-4.51906681060791,-4.133370399475098,-4.304938793182373,-5.309293746948242,-4.873154640197754,-4.81838551773923,-4.760162827948411,-5.298320460623261
0,785,NC(=O)N,,0.9599999785423279,-3.4702041083104804,0.3142237663269043,-0.7137100696563721,-1.1395454406738281,-0.8756921291351318,-0.4504539966583252,0.20505875636847382,-0.015622260428502776,-0.14018912943516093
0,786,CCCC#C,,-1.6399999856948853,-3.4702041083104804,-2.5606417655944824,-1.7801016569137573,-1.4810490608215332,-2.7444167137145996,-2.2250547409057617,-1.9046911105055444,-1.677250167330481,-1.68971807381593
0,788,CCCCCCCCCCCCCCCCCCO,,-8.399999618530273,-3.4702041083104804,-6.070465087890625,-5.143592834472656,-5.182408332824707,-6.621941089630127,-6.348999977111816,-4.347318253805743,-5.750628483047561,-5.937318085652969
0,793,CC(C)CCOC=O,,-1.5199999809265137,-3.4702041083104804,-1.6885671615600586,-1.7905739545822144,-1.9890342950820923,-1.8910667896270752,-1.502387285232544,-1.5422480392889355,-1.0519124577259107,-1.0251573907838845
0,796,CCOP(=O)(OCC)OCC,,0.4300000071525574,-3.4702041083104804,-1.5894006490707397,-1.923906922340393,-1.4069736003875732,-2.391669750213623,-2.56278133392334,-3.89072452818945,-2.5735293062214373,-2.7298831641391517
0,800,CC(C)N(=O)=O,,-0.6200000047683716,-3.4702041083104804,-1.1469099521636963,-1.1029760837554932,-1.5456613302230835,-1.8080171346664429,-1.308713674545288,1.0785849113327464,0.16280156524946443,0.25540167550327386
0,802,OCC(O)C(O)CO,,0.699999988079071,-3.4702041083104804,1.545534372329712,0.15651893615722656,-1.0958662033081055,-0.339522123336792,0.33435940742492676,-0.7866743459975791,-0.5977530475437414,0.10725599393342777
0,804,CNC(=O)C=C(C)OP(=O)(OC)OC,,0.6510000228881836,-3.4702041083104804,-1.0539591312408447,-1.3761301040649414,-1.2950866222381592,-1.7815196514129639,-2.2764477729797363,-2.8845423073041263,-2.1512022926998995,-2.0794588299042034
0,806,CCC(C)C(C)C,,-4.28000020980835,-3.4702041083104804,-3.3512818813323975,-3.136087417602539,-2.893892288208008,-3.421522378921509,-3.273118495941162,-4.031822383095991,-3.39887271103594,-3.7774182991817393
0,811,CCCCCC#C,,-3.009999990463257,-3.4702041083104804,-3.712702989578247,-2.9732508659362793,-1.9716212749481201,-3.638532876968384,-3.2227256298065186,-3.519207674495027,-3.0269604430955566,-3.2755555515784383
0,815,ClCC(C)C,,-2.0,-3.4702041083104804,-2.316149950027466,-2.3382978439331055,-1.9670581817626953,-2.5622849464416504,-2.171847343444824,-2.277681979923874,-2.2198616904211304,-2.0432666044385863
0,817,CCCCCCCCCCCC(=O)OC,,-4.690000057220459,-3.4702041083104804,-3.822105884552002,-4.6760149002075195,-3.7763094902038574,-4.646761894226074,-4.523166656494141,-5.095729947055286,-4.322049344088035,-4.470110461509144
0,818,CCCSCCC,,-2.5799999237060547,-3.4702041083104804,-3.264357566833496,-2.689234495162964,-1.7350468635559082,-3.1269240379333496,-2.9255166053771973,-3.876669803016299,-2.630011143411751,-3.623053064509649
0,820,CCCCCBr,,-3.0799999237060547,-3.4702041083104804,-3.6053879261016846,-3.394845485687256,-2.891840934753418,-3.3430240154266357,-3.145341396331787,-3.973080779850971,-3.137827686989432,-3.6343578535268812
0,821,CCCC/C=C/C,,-3.819999933242798,-3.4702041083104804,-2.829223871231079,-2.4515347480773926,-1.9291493892669678,-3.0972588062286377,-2.9264495372772217,-4.089746859504028,-3.4752866851838795,-3.5300927797851154
0,826,CC(Cl)(Cl)Cl,,-2.0,-3.4702041083104804,-2.6667559146881104,-2.418032169342041,-3.152604818344116,-2.558290958404541,-2.3116672039031982,-2.0382164244818775,-2.8943801433813,-3.0520788802223584
0,831,CCOCC,,-0.09000000357627869,-3.4702041083104804,-1.1689350605010986,-1.2400124073028564,-1.2345411777496338,-1.9070179462432861,-1.3677167892456055,-0.7404057559705346,-0.11371966405238505,0.30995807545832715
0,840,COCOC,,0.47999998927116394,-3.4702041083104804,-0.7291755676269531,-0.9503872394561768,-1.0919873714447021,-1.4947540760040283,-0.9365079402923584,0.5961529435385593,0.14202574131073015,0.41363269529990576
0,842,CCC(C)O,,0.4699999988079071,-3.4702041083104804,-0.5749428272247314,-0.6936686038970947,-1.522882342338562,-1.6544382572174072,-1.184152364730835,-0.09758633117414739,0.18202611432661997,0.6585008864745318
0,848,C=CCS(=O)SCC=C,,-0.8299999833106995,-3.4702041083104804,-1.2521324157714844,-1.7332934141159058,-2.101377487182617,-2.0887532234191895,-1.5805613994598389,-3.5447943809763727,-1.813597470713197,-1.251239692035853
0,856,CC(C)COC=O,,-1.0099999904632568,-3.4702041083104804,-1.3096973896026611,-1.6555380821228027,-1.7263344526290894,-1.7144707441329956,-1.3757202625274658,-0.47789907742545656,-0.1384162672535086,-0.22812314140175766
0,859,CCCCCC,,-3.8399999141693115,-3.4702041083104804,-3.200859785079956,-3.3134448528289795,-2.547901153564453,-3.3586056232452393,-3.3119688034057617,-4.196060996668054,-3.327297668782609,-3.7758518627625532
0,869,COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,,-2.2799999713897705,-3.4702041083104804,-3.654219150543213,-3.689115285873413,-4.956891059875488,-3.67445969581604,-4.298495769500732,-4.745999632729211,-4.674732723456526,-4.326676447326012
0,873,CC(C)CC(C)(C)O,,-0.9200000166893005,-3.4702041083104804,-1.5921882390975952,-2.0527591705322266,-2.3741087913513184,-2.400027275085449,-1.9534988403320312,-1.7359976170808782,-1.1312014600882137,-1.4493069545604342
0,880,CCC(C)(C)C,,-3.549999952316284,-3.4702041083104804,-2.7221388816833496,-2.3998544216156006,-2.6436362266540527,-2.831852912902832,-2.799408197402954,-3.1204260841893996,-3.0769415945667347,-3.248040010780085
0,882,C=CCC=C,,-2.0899999141693115,-3.4702041083104804,-1.462697982788086,-1.5749207735061646,-1.21622896194458,-2.172300338745117,-1.7452099323272705,-2.6372118288591517,-1.9981250177578083,-1.8311181318007814
0,892,CCCCCC(O)CC,,-1.9800000190734863,-3.4702041083104804,-1.787776231765747,-2.0774612426757812,-2.74477219581604,-2.9283511638641357,-2.4031996726989746,-3.655036721683806,-1.9064044767093087,-2.263443214286466
0,895,CCCC(C)CO,,-1.1100000143051147,-3.4702041083104804,-1.238196611404419,-1.7215207815170288,-2.2007126808166504,-2.0179543495178223,-1.5757265090942383,-1.6944698328232164,-0.39863757616711915,-0.8121868795861811
0,896,CCCCC(C)(C)O,,-1.0800000429153442,-3.4702041083104804,-1.6586332321166992,-2.16125226020813,-2.3414230346679688,-2.518008232116699,-2.1279349327087402,-2.303090976141416,-1.1749771810156642,-1.4107789850340722
0,902,COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C,,-5.190000057220459,-3.4702041083104804,-3.88491153717041,-3.935379981994629,-3.4311981201171875,-5.035802364349365,-4.594720363616943,-4.9085047823941075,-5.493213302770564,-5.296086162880168
0,903,CCOC(=O)CC,,-0.6600000262260437,-3.4702041083104804,-0.735450267791748,-1.2810308933258057,-1.4127748012542725,-1.7004616260528564,-1.1308314800262451,0.03667822574363644,-0.17010724378671963,-0.1928503428563227
0,909,NC(N)=NC#N ,,-0.3100000023841858,-3.4702041083104804,-0.2528493404388428,-0.8310966491699219,-1.1224071979522705,-1.2189970016479492,-0.9856042861938477,-0.46919036657738333,0.030788810275425172,0.019518897666323497
0,910,ClC(Cl)(Cl)N(=O)=O,,-2.0,-3.4702041083104804,-2.2077503204345703,-2.305450439453125,-3.30326247215271,-2.158855676651001,-1.968096375465393,-0.5649477129240945,-1.765171763495558,-2.1883684404914834
0,914,CCCCCCC(=O)OCC,,-2.740000009536743,-3.4702041083104804,-2.2794947624206543,-3.1403629779815674,-2.5893359184265137,-2.991321086883545,-2.5476183891296387,-3.921248460456524,-2.5397456027259895,-2.367866565008991
0,919,COC(=O)C,,0.46000000834465027,-3.4702041083104804,-0.4477417469024658,-0.9623520374298096,-1.150480031967163,-1.2436997890472412,-0.814469575881958,1.3265231619740847,0.16523308340365359,0.4026141561469459
0,921,CCCC(O)C=C,,-0.5899999737739563,-3.4702041083104804,-0.9674038887023926,-1.138200283050537,-1.6746509075164795,-1.792230248451233,-1.3063702583312988,-1.4804998077012677,-0.3475448100428961,-0.7851426507846916
0,923,CCCCOCCCC,,-1.850000023841858,-3.4702041083104804,-3.664980888366699,-2.8851072788238525,-2.35443115234375,-3.5702006816864014,-3.2431392669677734,-4.559489308517151,-2.674929976306815,-3.523199833777121
0,924,CCCCCCCCCCCCO,,-4.800000190734863,-3.4702041083104804,-3.627835273742676,-3.657156467437744,-3.8391177654266357,-4.565756797790527,-4.102121353149414,-5.069494388379746,-4.00537396471904,-4.3907524319412055
0,926,CCCC(C)(C)O,,-0.49000000953674316,-3.4702041083104804,-1.3744232654571533,-1.805117130279541,-2.021238088607788,-2.1253437995910645,-1.8248345851898193,-1.3535939260979366,-0.5166270093462012,-0.7610024574718527
0,929,CCCCCC(C)(C)O,,-1.7200000286102295,-3.4702041083104804,-2.010467052459717,-2.5421907901763916,-2.6752171516418457,-2.948878526687622,-2.511969566345215,-3.2368384231762413,-1.910802532964755,-2.2866444312143868
0,934,C,,-0.8999999761581421,-3.4702041083104804,-1.0084807872772217,-1.3289868831634521,-1.1173672676086426,-1.8350934982299805,-1.4749703407287598,-1.1682291445155668,-1.4587036899867123,-0.23655994804006916
0,937,CCC(C)C(=O)C,,-0.6700000166893005,-3.4702041083104804,-1.3452982902526855,-1.5975111722946167,-1.8614238500595093,-2.0306849479675293,-1.5162981748580933,-1.1033463218102408,-0.5829465543582475,-0.6780703580456564
0,940,CN(=O)=O,,0.25999999046325684,-3.4702041083104804,-0.5651421546936035,-1.0287237167358398,-1.1845378875732422,-1.3325307369232178,-1.0347251892089844,1.741968769738647,0.16825119406286357,0.6555734701372694
0,941,CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,,-4.880000114440918,-3.4702041083104804,-4.403218746185303,-3.4072625637054443,-5.168302536010742,-4.1059441566467285,-4.730843544006348,-4.889168950575489,-5.068952430328934,-5.370990973604417
0,942,C=CCCC=C,,-2.680000066757202,-3.4702041083104804,-2.0368599891662598,-1.902653455734253,-1.363109827041626,-2.4794535636901855,-2.045180082321167,-3.3670628673758585,-2.5396401309608714,-2.6187038967548277
0,945,CCCCC=C,,-3.2300000190734863,-3.4702041083104804,-2.6297221183776855,-2.5226831436157227,-1.8500573635101318,-2.8898329734802246,-2.71868634223938,-3.6081263773682606,-2.9784125050137193,-3.197713160170556
0,948,CCCCCCCC(=O)C,,-2.5799999237060547,-3.4702041083104804,-2.6604301929473877,-3.503436803817749,-2.8130710124969482,-3.4155919551849365,-3.012883424758911,-4.529495240710615,-2.777531426214826,-2.671028108563031
0,953,C#C,,0.28999999165534973,-3.4702041083104804,-1.3294408321380615,-1.0416052341461182,-1.1092157363891602,-1.5698744058609009,-1.3384740352630615,-0.6681607026462695,-1.3060406993227822,0.2187695256219331
0,956,CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,,-2.5179998874664307,-3.4702041083104804,-2.244494676589966,-2.844305992126465,-3.485487699508667,-2.731113910675049,-3.057889461517334,-3.7361792370823994,-3.925965837136147,-3.5076155415282084
0,958,CC(Cl)CCl,,-1.600000023841858,-3.4702041083104804,-2.218723773956299,-2.2038028240203857,-1.9257211685180664,-2.4260082244873047,-2.0452873706817627,-1.9742348333160415,-2.2299773654574673,-2.314729889194194
0,959,CCCC=C(CC)C=O,,-2.4600000381469727,-3.4702041083104804,-1.7649004459381104,-2.0102627277374268,-1.9971648454666138,-2.118203639984131,-2.0231895446777344,-3.0841617782309383,-1.858287476786402,-1.7851302231714072
0,960,CCOP(=S)(OCC)SCCSCC,,-4.230000019073486,-3.4702041083104804,-4.354301452636719,-3.6837565898895264,-3.5425591468811035,-3.680712938308716,-3.773177146911621,-4.5880998711186045,-4.44095666836557,-4.415285969535318
0,969,CCCCCCCCCCCCCCCO,,-6.349999904632568,-3.4702041083104804,-4.935686111450195,-4.396989345550537,-4.528164386749268,-5.6360554695129395,-5.2421159744262695,-4.679516301998735,-5.257152495189951,-5.631467246848248
0,972,CC(C)I,,-2.0899999141693115,-3.4702041083104804,-2.2271761894226074,-2.231151580810547,-1.8270872831344604,-2.5459303855895996,-2.525906801223755,-2.1616456020521353,-2.2671899136398266,-2.4171821530740587
0,974,CC(C)C(=O)C,,-0.11999999731779099,-3.4702041083104804,-1.0905888080596924,-1.204380750656128,-1.6262482404708862,-1.7826224565505981,-1.2471566200256348,-0.20054576068108876,-0.1421298084554468,0.05359429396368353
0,975,CCCCCCCCCCCCCCCC,,-8.399999618530273,-3.4702041083104804,-7.509891510009766,-6.499405860900879,-4.981198310852051,-7.003361701965332,-7.332131385803223,-4.944195831218612,-6.565792551333941,-6.61454012021529
0,978,CCCCCCC(=O)C,,-2.049999952316284,-3.4702041083104804,-2.266462802886963,-2.9895060062408447,-2.4772729873657227,-2.960493564605713,-2.5540130138397217,-3.7646154277764348,-2.06643581945792,-2.1162887621637645
0,979,CCCCCCCCC(=O)OC,,-3.380000114440918,-3.4702041083104804,-2.6534957885742188,-3.6141178607940674,-3.047614812850952,-3.421645402908325,-3.120068073272705,-4.531739885644946,-3.038736131813593,-2.9464854808569254
0,983,CCO,,1.100000023841858,-3.4702041083104804,0.08178281784057617,-0.04809832572937012,-1.147568941116333,-1.2255680561065674,-0.7597072124481201,0.6435987740521911,0.19116000381135662,0.7053540522288898
0,989,CCCCCCCCBr,,-5.059999942779541,-3.4702041083104804,-5.1295318603515625,-4.645124435424805,-3.8437702655792236,-4.66536808013916,-4.567391395568848,-5.846350036616584,-5.0578874859198075,-4.855547099128408
0,992,CCC(O)CC,,-0.23999999463558197,-3.4702041083104804,-0.8332815170288086,-0.9592382907867432,-1.7719290256500244,-1.8584940433502197,-1.3883159160614014,-0.880844871714372,-0.06870238216202698,0.30486213241487414
0,994,CC(C)CCCO,,-1.1399999856948853,-3.4702041083104804,-1.2419250011444092,-1.4833215475082397,-2.222097635269165,-1.9990272521972656,-1.4937453269958496,-1.6944698328232164,-0.37647952049614586,-0.8121868795861811
0,998,CCC(C)(C)O,,0.15000000596046448,-3.4702041083104804,-1.0331790447235107,-1.4368171691894531,-1.7704718112945557,-1.8392935991287231,-1.5996402502059937,-0.5060076659315644,-0.00642653245930331,0.39007448176413534
0,1000,CCOC=O,,0.15000000596046448,-3.4702041083104804,-0.6720123291015625,-0.9833381175994873,-1.2112886905670166,-1.2798333168029785,-0.9837236404418945,0.5844891648003978,0.11932582106379082,0.1938117944818891
0,1003,CCCCS,,-2.180000066757202,-3.4702041083104804,-2.6461524963378906,-2.0318875312805176,-1.8572683334350586,-2.2918307781219482,-1.7931814193725586,-2.0306299360001874,-1.35915526826502,-1.6893992926702541
0,1005,ClC(=C(Cl)Cl)Cl,,-2.5399999618530273,-3.4702041083104804,-3.570864200592041,-2.9294261932373047,-4.417181491851807,-2.950117588043213,-3.4796597957611084,-2.96864632676264,-3.3982123147747507,-3.354436973271991
0,1006,CCC(=O)CC,,-0.2800000011920929,-3.4702041083104804,-0.8610372543334961,-1.2770311832427979,-1.5718393325805664,-1.762252926826477,-1.2939825057983398,-0.773618309490061,-0.2990631717116934,-0.3503810829774745
0,1007,C=CC#N,,0.15000000596046448,-3.4702041083104804,-0.7428228855133057,-0.9196999073028564,-1.1281194686889648,-1.6151312589645386,-1.1046135425567627,-0.2247599142651877,0.05796968418259144,0.5493558677099547
0,1009,CCCCC(=O)C,,-0.800000011920929,-3.4702041083104804,-1.4851435422897339,-1.9186251163482666,-1.837380051612854,-2.080296516418457,-1.6361784934997559,-1.7785896266978636,-0.864688274476195,-1.4347334550419566
0,1011,CCCCC(C)CC,,-5.159999847412109,-3.4702041083104804,-4.040328502655029,-3.9298975467681885,-3.157221794128418,-4.079358100891113,-4.087715148925781,-5.25844613290363,-4.178493574425342,-4.9497755589395
0,1012,BrCCBr,,-1.6799999475479126,-3.4702041083104804,-3.0017037391662598,-2.452343463897705,-3.0392160415649414,-2.4983205795288086,-2.293670177459717,-2.18844005401027,-2.2129851304887533,-2.4208905870817277
0,1020,COC(=O)C=C,,-0.2199999988079071,-3.4702041083104804,-0.6317024230957031,-1.006969690322876,-1.1526272296905518,-1.3874030113220215,-1.161350965499878,-0.16270436578284242,0.10598756346540074,0.7170571930327954
0,1029,CCC(O)(CC)CC,,-0.8500000238418579,-3.4702041083104804,-1.4930695295333862,-1.771397590637207,-2.420112133026123,-2.4179248809814453,-2.0890750885009766,-2.303090976141429,-1.177381070115421,-1.4107789850340722
0,1035,CC(C)C(=O)C(C)C,,-1.2999999523162842,-3.4702041083104804,-1.5350998640060425,-1.3570060729980469,-2.144317150115967,-2.224595546722412,-1.7177109718322754,-1.461219753366724,-1.1958458961711202,-1.1818683840263826
0,1047,CSSC,,-1.440000057220459,-3.4702041083104804,-1.4167563915252686,-1.8026585578918457,-1.9744949340820312,-1.7270395755767822,-1.479802131652832,-0.6184957486248863,-1.1530641981432646,-1.1632161670198653
0,1051,CCCCC(O)CC,,-1.4700000286102295,-3.4702041083104804,-1.4741054773330688,-1.7023324966430664,-2.404874563217163,-2.4959864616394043,-2.016038417816162,-2.775569695935875,-1.1739574589380826,-1.4105965363293973
0,1055,CCCCC(CC)CO,,-2.109999895095825,-3.4702041083104804,-1.8450684547424316,-2.3730010986328125,-2.8472366333007812,-2.7599101066589355,-2.2592859268188477,-3.5490394152142533,-1.7756437640387375,-2.161547566806427
0,1056,CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,,-4.285999774932861,-3.4702041083104804,-3.487028121948242,-2.668853282928467,-4.239643573760986,-3.6710658073425293,-4.042628765106201,-4.534945855057356,-4.65256100206684,-4.865154598711162
0,1060,CN(C)C(=S)SSC(=S)N(C)C ,,-3.9000000953674316,-3.4702041083104804,-3.0500776767730713,-3.1208767890930176,-4.048727512359619,-1.8479561805725098,-2.723031520843506,-3.096572722447113,-2.8229054457296936,-2.6670898726314687
0,1062,CCCCCCCCCCO,,-3.630000114440918,-3.4702041083104804,-2.7910261154174805,-3.1148769855499268,-3.3713693618774414,-3.771573543548584,-3.1943767070770264,-4.944218193999101,-2.957410801225397,-3.299286984614023
0,1063,CCC(C)(C)CC,,-4.230000019073486,-3.4702041083104804,-3.009507417678833,-2.7849833965301514,-2.9268674850463867,-3.242419958114624,-3.2327327728271484,-4.195468981346949,-3.8967384609387667,-4.4085804881241515
0,1064,CNC(=O)C(C)SCCSP(=O)(OC)(OC),,1.1440000534057617,-3.4702041083104804,-1.926738977432251,-2.346622943878174,-2.1559133529663086,-2.3080480098724365,-2.6019604206085205,-3.893751512937181,-2.941140762704234,-2.7163354912534214
0,1066,CCCC=O,,-0.009999999776482582,-3.4702041083104804,-0.819312572479248,-0.9995040893554688,-1.537574291229248,-1.6412122249603271,-1.109372854232788,-0.3639144577402682,0.006465913808622823,0.47861218478010953
0,1068,CCCC,,-2.569999933242798,-3.4702041083104804,-2.1472702026367188,-2.17989182472229,-1.878858208656311,-2.5005478858947754,-2.340818405151367,-2.5253681062767694,-2.2969675630121706,-2.563114835898146
0,1071,ClC(Cl)C(Cl)(Cl)Cl,,-2.5999999046325684,-3.4702041083104804,-3.707063913345337,-3.3514821529388428,-4.478419780731201,-3.419947624206543,-3.241023063659668,-3.037460493679901,-3.8696761339250094,-3.899607108844229
0,1073,CC(C)CO,,0.10000000149011612,-3.4702041083104804,-0.680614709854126,-1.0389142036437988,-1.6640403270721436,-1.587110996246338,-1.1104319095611572,0.0013580801548114252,0.18055555868048187,0.4738524524193861
0,1075,ICI,,-2.3399999141693115,-3.4702041083104804,-2.3424339294433594,-2.3125104904174805,-3.328395128250122,-2.433134078979492,-2.894432306289673,-2.5381844635698974,-2.6330947709220736,-2.91681041998789
0,1076,CCCC(O)CCC,,-1.399999976158142,-3.4702041083104804,-1.4977983236312866,-1.7119508981704712,-2.399646043777466,-2.500338077545166,-2.0435631275177,-2.775569695935877,-1.1765535702886718,-1.4105965363293973
0,1077,CCCCCOC(=O)C,,-1.8899999856948853,-3.4702041083104804,-1.7607059478759766,-2.368227005004883,-1.9526116847991943,-2.210449695587158,-1.6808652877807617,-2.0646514268180227,-1.493734518415162,-1.562653482606963
0,1080,FC(F)(Cl)C(F)(F)Cl,,-2.740000009536743,-3.4702041083104804,-3.061171293258667,-2.966444730758667,-3.0201680660247803,-2.9256157875061035,-2.6169915199279785,-2.4954880884941133,-3.1484936138678465,-3.5330306139390584
0,1081,CC=CC=O,,0.3199999928474426,-3.4702041083104804,-0.264263391494751,-0.8913094997406006,-1.2150895595550537,-1.1840970516204834,-0.7229242324829102,-0.4992322512635501,0.0778751177753081,0.5064377604929687
0,1082,CN(C)C(=O)N(C)C ,,0.9399999976158142,-3.4702041083104804,-0.6350526809692383,-0.9372432231903076,-1.246161699295044,-1.1099724769592285,-0.9027705192565918,0.7190320033124991,-0.8488257754925128,-0.4323981808292816
0,1087,CCN(CC)C(=S)SCC(Cl)=C,,-3.390000104904175,-3.4702041083104804,-3.8076272010803223,-3.3874051570892334,-3.582274913787842,-3.1271982192993164,-3.486876964569092,-4.109646606180926,-3.368563444556383,-3.250558967403529
0,1088,ClCC,,-1.059999942779541,-3.4702041083104804,-1.2429428100585938,-1.4898790121078491,-1.3954014778137207,-1.8219163417816162,-1.3949592113494873,-1.2503800335371151,-1.5038529902792017,-0.8120006617663916
0,1091,CC/C=C\C,,-2.5399999618530273,-3.4702041083104804,-1.5998895168304443,-1.5075042247772217,-1.4484498500823975,-2.3602051734924316,-1.9519959688186646,-2.493323047355702,-2.3173062173777392,-2.3872369514524863
0,1092,CNC(=O)ON=C(CSC)C(C)(C)C ,,-1.6200000047683716,-3.4702041083104804,-1.9064052104949951,-1.7380602359771729,-2.2330081462860107,-2.076550006866455,-2.117673873901367,-3.467951908817334,-2.444175189483893,-2.499997155441521
0,1097,CCCCCCCCCCCCCCCCCCCC,,-8.17199993133545,-3.4702041083104804,-8.867417335510254,-7.569232940673828,-5.776768684387207,-8.338065147399902,-8.763806343078613,-4.288258004092424,-7.102593530382427,-6.970698247020195
0,1099,CCC(CC)CO,,-1.1699999570846558,-3.4702041083104804,-1.1410410404205322,-1.631424903869629,-2.2024996280670166,-2.015326738357544,-1.5646426677703857,-1.6944698328232164,-0.39863757616711915,-0.8121868795861811
0,1101,Cl\C=C/Cl,,-1.2999999523162842,-3.4702041083104804,-1.4263496398925781,-1.5083348751068115,-2.2351841926574707,-1.8176811933517456,-1.8642346858978271,-1.9165783860523113,-2.029754907834093,-2.1920962459735414
0,1103,CC(C)CC(C)O,,-0.800000011920929,-3.4702041083104804,-1.1632869243621826,-1.3538904190063477,-2.0956203937530518,-2.0219011306762695,-1.5522708892822266,-1.2317324137427565,-0.38939877976286674,-0.7796710907010231
0,1105,CC(C)(C)CO,,-0.4000000059604645,-3.4702041083104804,-1.0403199195861816,-1.271162986755371,-2.0267269611358643,-1.6459920406341553,-1.4755200147628784,-0.15293375027297706,0.10131824377437262,0.9331199940765209
0,1108,CC=C,,-1.0800000429153442,-3.4702041083104804,-0.7362043857574463,-1.0938911437988281,-1.1798882484436035,-1.7131404876708984,-1.389080286026001,-1.4069138495339284,-1.5084111066774606,-0.49544066431638023
0,1112,CCCCCCC(C)O,,-2.0899999141693115,-3.4702041083104804,-1.8500902652740479,-2.163621425628662,-2.730398178100586,-2.9357943534851074,-2.3789453506469727,-3.6550367216838193,-1.9143475330675404,-2.263443214286466
0,1118,CC(C)COC(=O)C,,-1.2100000381469727,-3.4702041083104804,-1.3189268112182617,-1.8777621984481812,-1.7434192895889282,-1.8666056394577026,-1.3351795673370361,-0.27208539806859955,-0.9556902680292868,-0.8458378402486318
0,1119,CC(C)C(C)(C)C,,-4.360000133514404,-3.4702041083104804,-3.1393346786499023,-2.7599992752075195,-2.9182934761047363,-3.111387252807617,-3.020941972732544,-3.469482579048498,-3.406577873716278,-3.6968602007460083
0,1123,FC(F)(F)C(Cl)Br ,,-1.7100000381469727,-3.4702041083104804,-3.036963939666748,-2.599459171295166,-3.2572548389434814,-2.877351760864258,-2.7064874172210693,-2.2428584768183475,-3.0096968737859564,-3.473562740808549
0,1124,CNC(=O)ON=C(SC)C(=O)N(C)C,,0.10599999874830246,-3.4702041083104804,-1.0007529258728027,-1.2610583305358887,-1.4456231594085693,-1.3820464611053467,-1.8783763647079468,-2.77949957234844,-2.073764208424896,-2.2939243542986407
0,1125,CCSCCSP(=S)(OC)OC,,-3.0910000801086426,-3.4702041083104804,-3.6936452388763428,-3.269193172454834,-3.1188876628875732,-2.966423273086548,-3.19016695022583,-4.88929589114719,-3.5145020952918937,-3.574881871376946
0,1126,CCC(C)C,,-3.180000066757202,-3.4702041083104804,-2.5557188987731934,-2.469846725463867,-2.272416353225708,-2.7900140285491943,-2.6071531772613525,-2.854657258842774,-2.460026854187605,-2.480974375278443
1,17,N#Cc1ccccc1,c1ccccc1,-1.0,-3.054331639604087,-2.5528223514556885,-2.5528223514556885,-1.3497824668884277,-2.6730844974517822,-2.5528223514556885,-0.17423897184129977,-0.39681633587771403,-0.2755988218187687
1,23,CCOc1ccc(NC(=O)C)cc1,c1ccccc1,-2.3499999046325684,-3.054331639604087,-2.518117666244507,-2.518117666244507,-1.7831388711929321,-2.5410101413726807,-2.518117666244507,-1.4554368394060093,-2.228032888460334,-1.4825667787359202
1,24,CCN(CC)c1c(cc(c(N)c1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.46999979019165,-3.054331639604087,-4.511477470397949,-4.511477470397949,-4.4265971183776855,-4.212162971496582,-4.511477470397949,-4.129874548933717,-3.9840784504993114,-3.909030538966211
1,30,CCc1ccc(CC)cc1,c1ccccc1,-3.75,-3.054331639604087,-3.93145751953125,-3.93145751953125,-3.2015089988708496,-4.007374286651611,-3.93145751953125,-3.124606703207516,-3.858883058587709,-3.841862238337038
1,37,CN(C)C(=O)SCCCCOc1ccccc1,c1ccccc1,-3.927000045776367,-3.054331639604087,-3.321068048477173,-3.321068048477173,-3.842053174972534,-3.685286521911621,-3.321068048477173,-3.5288953318858516,-3.8749410560497046,-3.75133868219908
1,46,CC(=O)Nc1ccc(Br)cc1,c1ccccc1,-3.0829999446868896,-3.054331639604087,-2.8696908950805664,-2.8696908950805664,-2.1200485229492188,-3.0233278274536133,-2.8696908950805664,-2.234974291281668,-2.5269186646150295,-1.763597450446042
1,55,Cc1ccccc1O,c1ccccc1,-0.6200000047683716,-3.054331639604087,-1.2142211198806763,-1.2142211198806763,-1.0973010063171387,-1.4446589946746826,-1.2142211198806763,-0.09939426867828605,-0.22488054380758554,-0.4728932603561146
1,63,Nc1ccc(O)cc1,c1ccccc1,-0.800000011920929,-3.054331639604087,-1.416087031364441,-1.416087031364441,-1.155324101448059,-1.3049163818359375,-1.416087031364441,-0.30584749072273265,-0.4490294171178896,-0.7490040374533768
1,83,Cc1ccc(C)cc1,c1ccccc1,-2.7699999809265137,-3.054331639604087,-2.631316900253296,-2.631316900253296,-1.6304292678833008,-2.721388816833496,-2.631316900253296,-2.0064370360406647,-3.1320998208866135,-2.9393550525447387
1,84,CCc1ccccc1CC,c1ccccc1,-3.2799999713897705,-3.054331639604087,-3.8236303329467773,-3.8236303329467773,-3.1015539169311523,-4.00488805770874,-3.8236303329467773,-3.124606703207516,-3.841443331678707,-3.841862238337038
1,90,O=N(=O)c1c(Cl)c(Cl)ccc1,c1ccccc1,-3.4800000190734863,-3.054331639604087,-4.047802925109863,-4.047802925109863,-3.5898754596710205,-3.9386672973632812,-4.047802925109863,-3.5218278328228405,-3.203473495254027,-3.402067921341109
1,96,c1(C#N)c(Cl)c(C#N)c(Cl)c(Cl)c(Cl)1,c1ccccc1,-5.639999866485596,-3.054331639604087,-6.268712997436523,-6.268712997436523,-5.108304977416992,-6.468578815460205,-6.268712997436523,-5.324085539555092,-4.719603109276485,-5.119269308202324
1,99,CC(C)c1ccccc1,c1ccccc1,-3.2699999809265137,-3.054331639604087,-3.2662315368652344,-3.2662315368652344,-2.8234057426452637,-3.5390429496765137,-3.2662315368652344,-2.9854934552141055,-3.941646055218405,-3.7043584890500556
1,106,Oc1ccccc1N(=O)=O,c1ccccc1,-1.7400000095367432,-3.054331639604087,-1.7434996366500854,-1.7434996366500854,-1.700871229171753,-2.146541118621826,-1.7434996366500854,-1.5828590401249012,-1.3460740696226627,-1.3372169993212895
1,110,Oc1c(I)cc(C#N)cc1I,c1ccccc1,-3.609999895095825,-3.054331639604087,-4.221737861633301,-4.221737861633301,-2.9855024814605713,-4.186707973480225,-4.221737861633301,-3.9149435034140794,-3.093316192205938,-3.1336027046267563
1,113,c1ccccc1O,c1ccccc1,0.0,-3.054331639604087,-0.9473180770874023,-0.9473180770874023,-0.9858489036560059,-1.1785255670547485,-0.9473180770874023,0.27265262387574474,-0.08613702442251864,-0.05550253113618081
1,117,COP(=S)(OC)SCC(=O)N(C(C)C)c1ccc(Cl)cc1,c1ccccc1,-4.432000160217285,-3.054331639604087,-4.8611860275268555,-4.8611860275268555,-4.98099946975708,-4.933881759643555,-4.8611860275268555,-5.902808669864377,-5.2392279589813215,-5.787754993035952
1,118,CCCCCCc1ccccc1,c1ccccc1,-5.210000038146973,-3.054331639604087,-5.37980842590332,-5.37980842590332,-4.682466983795166,-5.159867286682129,-5.37980842590332,-5.081551242167717,-4.870540625788145,-5.460092341096045
1,122,Clc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-5.650000095367432,-3.054331639604087,-5.833057403564453,-5.833057403564453,-5.805794715881348,-5.787469863891602,-5.833057403564453,-5.386111893127369,-5.289653238438424,-5.6483514500452685
1,123,Oc1cccc(c1)N(=O)=O,c1ccccc1,-1.0099999904632568,-3.054331639604087,-1.9667484760284424,-1.9667484760284424,-1.6752750873565674,-2.0925493240356445,-1.9667484760284424,-1.5828590401249225,-1.3095615259686622,-1.3372169993212895
1,132,CCSCc1ccccc1OC(=O)NC ,c1ccccc1,-2.0899999141693115,-3.054331639604087,-3.246701240539551,-3.246701240539551,-3.2128939628601074,-3.280125379562378,-3.246701240539551,-2.727175303178162,-2.9003234001277267,-2.9008989358593933
1,136,CC(C)(C)c1ccc(O)cc1,c1ccccc1,-2.4100000858306885,-3.054331639604087,-2.815579652786255,-2.815579652786255,-2.911710500717163,-2.639261245727539,-2.815579652786255,-1.614304506675385,-2.3154364503855436,-2.289336724253321
1,138,Clc1cccc(I)c1,c1ccccc1,-3.549999952316284,-3.054331639604087,-3.8094482421875,-3.8094482421875,-3.2067039012908936,-3.828923225402832,-3.8094482421875,-3.2016720652128843,-3.3010014615872545,-3.1573359829594367
1,144,Cc1cccc(C)c1,c1ccccc1,-2.819999933242798,-3.054331639604087,-2.6330161094665527,-2.6330161094665527,-1.6344631910324097,-2.740252733230591,-2.6330161094665527,-2.0064370360406647,-3.1216248190878777,-2.9393550525447387
1,151,Oc1cccc(O)c1,c1ccccc1,0.8100000023841858,-3.054331639604087,-1.1880459785461426,-1.1880459785461426,-1.0244431495666504,-1.150957465171814,-1.1880459785461426,-0.3749938273931308,-0.3995848385643743,-0.6735586453271061
1,158,COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,c1ccccc1,-6.619999885559082,-3.054331639604087,-5.2904744148254395,-5.2904744148254395,-4.998466968536377,-5.229574203491211,-5.2904744148254395,-5.492821371126186,-5.351584251421788,-5.587792810742636
1,159,Cc1ccc(Cl)cc1,c1ccccc1,-3.0799999237060547,-3.054331639604087,-3.097529411315918,-3.097529411315918,-2.4525816440582275,-3.1962852478027344,-3.097529411315918,-2.1938731486870315,-2.599208279394401,-2.7199934952628566
1,163,CCCCOC(=O)c1ccc(N)cc1,c1ccccc1,-3.0820000171661377,-3.054331639604087,-3.6741409301757812,-3.6741409301757812,-3.2890524864196777,-3.3395705223083496,-3.6741409301757812,-1.7786263972095857,-2.3167436939739776,-1.5481942658935823
1,169,CCN(CC(C)=C)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-6.124000072479248,-3.054331639604087,-5.158913612365723,-5.158913612365723,-4.781735420227051,-4.51444149017334,-5.158913612365723,-4.756313353274168,-4.627224887245939,-5.5957131671537335
1,170,Clc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-4.570000171661377,-3.054331639604087,-5.223676681518555,-5.223676681518555,-5.019580841064453,-5.1573286056518555,-5.223676681518555,-4.493502565013683,-4.853153946925724,-4.541970636261574
1,184,CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.751999855041504,-3.054331639604087,-6.191719055175781,-6.191719055175781,-5.789287567138672,-5.6648664474487305,-6.191719055175781,-6.255831770667169,-6.124555548158159,-5.956461614826536
1,187,Clc1cc(Cl)c(Cl)c(Cl)c1,c1ccccc1,-4.630000114440918,-3.054331639604087,-5.2560930252075195,-5.2560930252075195,-4.909654140472412,-5.2024664878845215,-5.2560930252075195,-4.493502565013683,-4.907456132196245,-4.541970636261574
1,189,Nc1ccccc1O,c1ccccc1,-0.7200000286102295,-3.054331639604087,-1.1750078201293945,-1.1750078201293945,-1.1352182626724243,-1.4038320779800415,-1.1750078201293945,-0.30584749072273265,-0.3943899132449707,-0.7490040374533768
1,191,COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C ,c1ccccc1,-1.6009999513626099,-3.054331639604087,-2.898703098297119,-2.898703098297119,-2.1930642127990723,-2.8604350090026855,-2.898703098297119,-2.3417733435331685,-3.1569056502309643,-2.286789742263276
1,192,CNC(=O)Oc1ccccc1OC(C)C,c1ccccc1,-2.049999952316284,-3.054331639604087,-2.5598886013031006,-2.5598886013031006,-3.0200140476226807,-2.891221523284912,-2.5598886013031006,-2.1983006212964797,-2.396161987682793,-1.8249712001740683
1,198,Cc1ccccc1Cl,c1ccccc1,-3.5199999809265137,-3.054331639604087,-2.9811320304870605,-2.9811320304870605,-2.3013663291931152,-3.2009596824645996,-2.9811320304870605,-2.1938731486870315,-2.6225019460618095,-2.7199934952628566
1,203,CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,c1ccccc1,-4.861999988555908,-3.054331639604087,-4.965883255004883,-4.965883255004883,-3.9168496131896973,-4.160019874572754,-4.965883255004883,-3.8024340833166113,-4.136119136501241,-3.2234891988986423
1,208,Fc1ccccc1,c1ccccc1,-1.7999999523162842,-3.054331639604087,-2.267831802368164,-2.267831802368164,-1.4242308139801025,-2.443305730819702,-2.267831802368164,-0.9296410726987192,-1.8119344937556157,-1.3970613428235696
1,212,Cc1cc(C)c(C)c(C)c1C,c1ccccc1,-4.0,-3.054331639604087,-3.4872684478759766,-3.4872684478759766,-1.7777806520462036,-3.850965738296509,-3.4872684478759766,-3.6188641407744866,-4.401483957479242,-4.413858312239565
1,218,CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,c1ccccc1,-5.736000061035156,-3.054331639604087,-5.905118942260742,-5.905118942260742,-5.15311861038208,-5.083202838897705,-5.905118942260742,-6.293235350708166,-6.100366826404227,-6.152392594502117
1,221,Cc1ccc(cc1N(=O)=O)N(=O)=O,c1ccccc1,-2.819999933242798,-3.054331639604087,-3.166459560394287,-3.166459560394287,-2.481696128845215,-2.9468955993652344,-3.166459560394287,-2.6995706316002748,-2.0789722130088926,-1.821921063968652
1,223,CNC(=O)Oc1cccc(N=CN(C)C)c1,c1ccccc1,-2.3399999141693115,-3.054331639604087,-2.039438247680664,-2.039438247680664,-2.9147250652313232,-2.284484386444092,-2.039438247680664,-2.1372412043767524,-1.9350820229709067,-2.411442772186335
1,229,COP(=S)(OC)Oc1ccc(SC)c(C)c1,c1ccccc1,-4.570000171661377,-3.054331639604087,-4.40820837020874,-4.40820837020874,-3.226043224334717,-3.9212961196899414,-4.40820837020874,-4.40215724886758,-4.159539157077748,-4.183849200239875
1,236,NC(=S)Nc1ccccc1,c1ccccc1,-1.7699999809265137,-3.054331639604087,-2.5708281993865967,-2.5708281993865967,-2.383681297302246,-2.5966010093688965,-2.5708281993865967,-1.4885217820130876,-1.3757700224965521,-1.472936810508314
1,239,Oc1ccc(Cl)cc1,c1ccccc1,-0.699999988079071,-3.054331639604087,-2.163705825805664,-2.163705825805664,-2.016854763031006,-2.457944631576538,-2.163705825805664,-0.9605243893586799,-1.6344802361454356,-1.5427638159329196
1,241,Cc1cccc(N)c1,c1ccccc1,-0.8500000238418579,-3.054331639604087,-1.8884997367858887,-1.8884997367858887,-1.4019593000411987,-2.0029311180114746,-1.8884997367858887,0.06823716529550872,-0.2663819287973827,-0.2182337307234725
1,246,CCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.615999937057495,-3.054331639604087,-2.8031375408172607,-2.8031375408172607,-2.1416420936584473,-2.6254115104675293,-2.8031375408172607,-1.0349036193003074,-1.5037618211317738,-1.5171478471121813
1,247,Clc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5899999141693115,-3.054331639604087,-4.469464302062988,-4.469464302062988,-4.0157880783081055,-4.574798583984375,-4.469464302062988,-3.5574161954900774,-4.113020896769705,-3.556093190030823
1,249,Oc1ccccc1O,c1ccccc1,0.6200000047683716,-3.054331639604087,-0.9687902927398682,-0.9687902927398682,-1.0577154159545898,-1.262871503829956,-0.9687902927398682,-0.3749938273931308,-0.4166825171685996,-0.6735586453271061
1,252,Cc1ccccc1Br,c1ccccc1,-2.2300000190734863,-3.054331639604087,-3.0341742038726807,-3.0341742038726807,-2.346748113632202,-3.184767246246338,-3.0341742038726807,-2.596319062468747,-2.966929385229904,-3.0931011829580237
1,257,CCNc1ccccc1,c1ccccc1,-1.7000000476837158,-3.054331639604087,-2.352179527282715,-2.352179527282715,-2.425177574157715,-2.7724554538726807,-2.352179527282715,-0.8345522295812051,-1.603219050020373,-1.5621101533375017
1,264,CN(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.890000104904175,-3.054331639604087,-2.868213653564453,-2.868213653564453,-3.0299746990203857,-3.156961441040039,-2.868213653564453,-2.490570965920134,-2.5638538436534857,-2.010763915559572
1,268,Brc1cc(Br)c(Br)cc1Br,c1ccccc1,-6.980000019073486,-3.054331639604087,-5.100860118865967,-5.100860118865967,-4.666055679321289,-4.859320163726807,-5.100860118865967,-5.310952128462436,-5.506088808302524,-4.73056985513324
1,271,COc1ccc(Cl)cc1,c1ccccc1,-2.7799999713897705,-3.054331639604087,-2.937314987182617,-2.937314987182617,-2.1995997428894043,-3.1080944538116455,-2.937314987182617,-1.3173830583497015,-1.9814199112486486,-1.747526169602023
1,274,COP(=S)(OC)Oc1ccc(N(=O)=O)c(C)c1,c1ccccc1,-4.039999961853027,-3.054331639604087,-4.051235198974609,-4.051235198974609,-3.3042397499084473,-3.4889254570007324,-4.051235198974609,-3.1494824241570942,-3.327165355372761,-1.954213871994961
1,280,NC(=O)c1ccccc1O,c1ccccc1,-1.8200000524520874,-3.054331639604087,-1.144034743309021,-1.144034743309021,-1.4210264682769775,-1.8915867805480957,-1.144034743309021,-0.8085397039685658,-1.1731776528806481,-1.1933373699455707
1,281,Cc1ccccc1N(=O)=O,c1ccccc1,-2.3299999237060547,-3.054331639604087,-2.480412483215332,-2.480412483215332,-1.8778131008148193,-2.404141902923584,-2.480412483215332,-1.1885571156663968,-1.6691258744109287,-1.4749632185693016
1,283,CCc1ccccc1C,c1ccccc1,-3.2100000381469727,-3.054331639604087,-3.178464889526367,-3.178464889526367,-2.2908287048339844,-3.3724687099456787,-3.178464889526367,-2.560368906485846,-3.515683014265127,-3.5955261151337217
1,290,CCCCOC(=O)c1ccccc1C(=O)OCCCC ,c1ccccc1,-4.400000095367432,-3.054331639604087,-5.03770637512207,-5.03770637512207,-4.663054466247559,-4.340483665466309,-5.03770637512207,-3.8713460410398177,-4.1660408674335185,-3.8928556010783333
1,291,COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl ,c1ccccc1,-4.019999980926514,-3.054331639604087,-4.601150989532471,-4.601150989532471,-4.741157054901123,-5.029742240905762,-4.601150989532471,-4.842666707966115,-4.517584842170356,-4.430188286200543
1,295,COc1ccc(cc1)N(=O)=O,c1ccccc1,-2.4100000858306885,-3.054331639604087,-2.5420098304748535,-2.5420098304748535,-1.8088295459747314,-2.3558897972106934,-2.5420098304748535,-1.5853501119175033,-1.3532210144894192,-0.9024089305467622
1,302,Nc1ccc(cc1)S(N)(=O)=O,c1ccccc1,-1.340000033378601,-3.054331639604087,-1.5154649019241333,-1.5154649019241333,-1.160169005393982,-1.9747226238250732,-1.5154649019241333,-1.9322315582456508,-1.4755891670638093,-2.2135313528197034
1,303,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(C)C)N(=O)=O,c1ccccc1,-6.489999771118164,-3.054331639604087,-5.499235153198242,-5.499235153198242,-5.483842849731445,-4.530643463134766,-5.499235153198242,-4.4341834369439335,-4.80614311041056,-5.036517368510636
1,305,CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,c1ccccc1,-4.193999767303467,-3.054331639604087,-5.387414932250977,-5.387414932250977,-5.0195512771606445,-4.660889625549316,-5.387414932250977,-5.5305836217522195,-5.073264964587159,-5.568628535173807
1,306,Clc1cccc(Cl)c1Cl,c1ccccc1,-4.0,-3.054331639604087,-4.426631927490234,-4.426631927490234,-4.166994094848633,-4.528496742248535,-4.426631927490234,-3.5574161954900827,-4.16851942575167,-3.556093190030823
1,308,O=N(=O)c1cc(Cl)c(Cl)cc1,c1ccccc1,-3.200000047683716,-3.054331639604087,-4.110347270965576,-4.110347270965576,-3.545339345932007,-3.9616079330444336,-4.110347270965576,-3.5218278328228707,-3.1734737171687417,-3.402067921341109
1,311,CCOc1ccc(NC(N)=O)cc1,c1ccccc1,-2.1700000762939453,-3.054331639604087,-2.371025562286377,-2.371025562286377,-1.9965070486068726,-2.312506914138794,-2.371025562286377,-2.135342888324156,-1.90286956608157,-2.247652446161564
1,315,COc1ccc(C=CC)cc1,c1ccccc1,-3.130000114440918,-3.054331639604087,-3.3532800674438477,-3.3532800674438477,-2.342327117919922,-3.084141254425049,-3.3532800674438477,-1.983100130189488,-2.361387430281433,-2.2099905107884545
1,325,CC(C)c1ccc(NC(=O)N(C)C)cc1,c1ccccc1,-3.5360000133514404,-3.054331639604087,-2.9168341159820557,-2.9168341159820557,-3.5281124114990234,-3.0471222400665283,-2.9168341159820557,-2.480631860094276,-3.1662445593289834,-2.832613301902932
1,329,Cc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O,c1ccccc1,-3.2200000286102295,-3.054331639604087,-3.473400354385376,-3.473400354385376,-2.837803602218628,-3.44793963432312,-3.473400354385376,-3.4836167296265432,-2.5174415831835035,-2.789844973790257
1,330,CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,c1ccccc1,-4.199999809265137,-3.054331639604087,-4.229218482971191,-4.229218482971191,-4.6078033447265625,-4.031439304351807,-4.229218482971191,-6.035924596232752,-5.036305795808004,-5.44729516819286
1,333,CC(C)c1ccccc1C,c1ccccc1,-3.759999990463257,-3.054331639604087,-3.6003739833831787,-3.6003739833831787,-2.9419212341308594,-3.876175880432129,-3.6003739833831787,-3.531801669079308,-4.195610061886449,-3.9123296512949364
1,334,Nc1cccc(Cl)c1,c1ccccc1,-1.3700000047683716,-3.054331639604087,-2.4806039333343506,-2.4806039333343506,-2.256291627883911,-2.936096429824829,-2.4806039333343506,-0.845446076585981,-1.627641323628348,-1.6173825553949501
1,338,CN(C)C(=O)Nc1cccc(c1)C(F)(F)F,c1ccccc1,-3.430000066757202,-3.054331639604087,-3.020592212677002,-3.020592212677002,-3.215836763381958,-3.0654842853546143,-3.020592212677002,-3.640006194807701,-3.2457217611782454,-2.982831338571812
1,342,Cc1cccc(O)c1,c1ccccc1,-0.6800000071525574,-3.054331639604087,-1.4950655698776245,-1.4950655698776245,-1.1766586303710938,-1.4014918804168701,-1.4950655698776245,-0.09939426867827184,-0.21058786575771654,-0.4728932603561146
1,345,O=N(=O)c1ccc(cc1)N(=O)=O,c1ccccc1,-3.390000104904175,-3.054331639604087,-2.8449597358703613,-2.8449597358703613,-2.356757640838623,-2.8094587326049805,-2.8449597358703613,-2.676535789774144,-1.5300764866060772,-2.531045281009998
1,348,CN(C)C(=O)Nc1ccccc1,c1ccccc1,-1.600000023841858,-3.054331639604087,-1.598929762840271,-1.598929762840271,-2.0817031860351562,-1.8155828714370728,-1.598929762840271,-1.2337762991476753,-1.8748141585532874,-1.2566594677250853
1,355,ClCc1ccccc1,c1ccccc1,-2.390000104904175,-3.054331639604087,-2.697335720062256,-2.697335720062256,-2.2057814598083496,-2.6831774711608887,-2.697335720062256,-1.9367761116906,-2.3750013152192575,-2.388255756912893
1,357,CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,c1ccccc1,-3.9240000247955322,-3.054331639604087,-3.9026293754577637,-3.9026293754577637,-2.991941452026367,-3.836509943008423,-3.9026293754577637,-3.934947567970619,-3.7944742089234795,-3.275237592664131
1,361,CC(=O)Nc1ccc(F)cc1,c1ccccc1,-1.7799999713897705,-3.054331639604087,-2.647149085998535,-2.647149085998535,-1.611358404159546,-2.8082168102264404,-2.647149085998535,-1.1160135286304271,-1.8821157585628048,-1.3830175494525663
1,362,CCc1cccc(CC)c1N(COC)C(=O)CCl ,c1ccccc1,-3.259999990463257,-3.054331639604087,-4.055935382843018,-4.055935382843018,-3.3754806518554688,-3.883204936981201,-4.055935382843018,-3.3378364988584392,-3.677244411793821,-3.3681732487870506
1,366,Clc1ccc(cc1)N(=O)=O,c1ccccc1,-2.9200000762939453,-3.054331639604087,-3.203592300415039,-3.203592300415039,-2.7146804332733154,-3.175591468811035,-3.203592300415039,-2.3069058590620113,-1.9489744305032748,-2.4067097209976325
1,368,Clc1ccccc1N(=O)=O,c1ccccc1,-2.549999952316284,-3.054331639604087,-3.102792263031006,-3.102792263031006,-2.764728546142578,-3.175511121749878,-3.102792263031006,-2.306905859062004,-1.988164421089349,-2.4067097209976325
1,369,CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-4.769999980926514,-3.054331639604087,-4.747066497802734,-4.747066497802734,-4.953441143035889,-4.8135504722595215,-4.747066497802734,-4.503827505623846,-4.736738441350439,-4.420912527887412
1,371,O=N(=O)c1ccccc1,c1ccccc1,-1.7999999523162842,-3.054331639604087,-2.1339433193206787,-2.1339433193206787,-1.7156544923782349,-2.1089284420013428,-2.1339433193206787,-1.0185225030203013,-0.943914870838694,-1.5997586094860745
1,372,Ic1ccccc1,c1ccccc1,-3.009999990463257,-3.054331639604087,-2.943092107772827,-2.943092107772827,-2.36525821685791,-3.098083019256592,-2.943092107772827,-2.3771459452320824,-2.3290007704700586,-2.1878882950659264
1,374,COc1ccccc1OCC(O)COC(N)=O,c1ccccc1,-0.9850000143051147,-3.054331639604087,-2.138982057571411,-2.138982057571411,-1.6151189804077148,-2.224194049835205,-2.138982057571411,-1.837287848246386,-2.2196140574216825,-2.847061554035464
1,375,CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC ,c1ccccc1,-4.190000057220459,-3.054331639604087,-5.171053886413574,-5.171053886413574,-4.644598484039307,-4.649167060852051,-5.171053886413574,-5.164401431153,-4.629940257129843,-4.440198151774849
1,376,Oc1cccc(Cl)c1Cl,c1ccccc1,-1.2999999523162842,-3.054331639604087,-2.993884801864624,-2.993884801864624,-3.075083017349243,-3.4838457107543945,-2.993884801864624,-2.249230441557009,-2.4261843389342093,-2.5623629196814424
1,378,CCC(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.0,-3.054331639604087,-3.9061264991760254,-3.9061264991760254,-3.6671652793884277,-4.254837512969971,-3.9061264991760254,-3.2272909116336903,-3.7033667984430396,-3.51140176477022
1,385,Cc1ccc(N)cc1,c1ccccc1,-1.2100000381469727,-3.054331639604087,-1.8690738677978516,-1.8690738677978516,-1.3999334573745728,-1.977054476737976,-1.8690738677978516,0.06823716529549273,-0.34293200790021244,-0.2182337307234725
1,387,c1ccccc1(OC(=O)NC),c1ccccc1,-1.8029999732971191,-3.054331639604087,-1.821783423423767,-1.821783423423767,-1.9135732650756836,-1.90004563331604,-1.821783423423767,-0.8571257549298594,-1.259034752623577,-1.4743157368852429
1,391,Cc1cccc(C)c1C,c1ccccc1,-3.200000047683716,-3.054331639604087,-2.842336893081665,-2.842336893081665,-1.5652542114257812,-3.081573009490967,-2.842336893081665,-2.5507221991569526,-3.5315332761403724,-3.4838644713998566
1,392,CNC(=O)Oc1ccc(N(C)C)c(C)c1,c1ccccc1,-2.359999895095825,-3.054331639604087,-2.5241096019744873,-2.5241096019744873,-2.9444336891174316,-2.512953519821167,-2.5241096019744873,-1.9884680558618646,-1.7457676981835375,-1.7254876541990205
1,396,Oc1c(Br)cc(C#N)cc1Br ,c1ccccc1,-3.3299999237060547,-3.054331639604087,-3.969882011413574,-3.969882011413574,-2.989778995513916,-4.061763763427734,-3.969882011413574,-3.7519598789436155,-3.248374575127056,-3.903164514484723
1,402,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-4.28000020980835,-3.054331639604087,-5.100382328033447,-5.100382328033447,-5.605447769165039,-5.4902024269104,-5.100382328033447,-5.368402056393247,-5.067032745481797,-5.801819722008811
1,406,NC(=O)NCc1ccccc1 ,c1ccccc1,-0.949999988079071,-3.054331639604087,-1.478024959564209,-1.478024959564209,-1.5991650819778442,-1.7822363376617432,-1.478024959564209,-1.1143575577635696,-1.3274726085297792,-1.476836519201306
1,407,CN(C)C(=O)Nc1ccc(C)c(Cl)c1,c1ccccc1,-3.4830000400543213,-3.054331639604087,-3.209512233734131,-3.209512233734131,-3.1079773902893066,-3.4737119674682617,-3.209512233734131,-2.789426162396622,-2.899883404738078,-2.0335674532868424
1,408,CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.5920000076293945,-3.054331639604087,-3.8564453125,-3.8564453125,-3.0852787494659424,-3.886810779571533,-3.8564453125,-3.8606095642800167,-3.5585204378483946,-3.585868064856563
1,410,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl ,c1ccccc1,-2.1540000438690186,-3.054331639604087,-1.7347806692123413,-1.7347806692123413,-2.179018974304199,-1.9907431602478027,-1.7347806692123413,-2.834914650153568,-2.764376233136963,-2.9687680129054783
1,413,Oc1ccc(cc1)N(=O)=O,c1ccccc1,-0.7400000095367432,-3.054331639604087,-1.9357527494430542,-1.9357527494430542,-1.6756800413131714,-2.0736470222473145,-1.9357527494430542,-1.5828590401249225,-1.369304946172199,-1.3372169993212895
1,416,Nc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-3.054331639604087,-2.105710744857788,-2.105710744857788,-1.8220288753509521,-2.293388843536377,-2.105710744857788,-1.5581069199679902,-1.3779616490281361,-0.6096188158836902
1,419,Cc1c(cccc1N(=O)=O)N(=O)=O,c1ccccc1,-3.0,-3.054331639604087,-3.046175718307495,-3.046175718307495,-2.4427597522735596,-2.946758508682251,-3.046175718307495,-2.6995706316002748,-2.1435897602281275,-1.821921063968652
1,423,c1(Br)c(Br)cc(Br)cc1,c1ccccc1,-4.5,-3.054331639604087,-4.429806709289551,-4.429806709289551,-3.8822731971740723,-4.276265621185303,-4.429806709289551,-4.552969255805925,-4.678740915903969,-4.145599330895831
1,426,c1(O)c(C)ccc(C(C)C)c1,c1ccccc1,-2.0799999237060547,-3.054331639604087,-2.6080482006073,-2.6080482006073,-2.5161004066467285,-2.706273317337036,-2.6080482006073,-1.7672185997064558,-2.6004542754506934,-2.5364612582881914
1,433,CN(C)C=Nc1ccc(Cl)cc1C,c1ccccc1,-2.859999895095825,-3.054331639604087,-3.1060879230499268,-3.1060879230499268,-3.1834237575531006,-3.747433662414551,-3.1060879230499268,-2.2495016776264993,-3.081085918307481,-2.5963953034969274
1,440,Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.369999885559082,-3.054331639604087,-2.260132312774658,-2.260132312774658,-1.8295217752456665,-2.2222561836242676,-2.260132312774658,-1.5581069199679902,-1.3837378034436598,-0.6096188158836902
1,443,Clc1ccccc1,c1ccccc1,-2.380000114440918,-3.054331639604087,-2.6475727558135986,-2.6475727558135986,-2.297175884246826,-2.9457592964172363,-2.6475727558135986,-1.7730640377562583,-2.2448721711851203,-2.2018025220144337
1,445,Brc1ccc(I)cc1,c1ccccc1,-4.559999942779541,-3.054331639604087,-3.832101345062256,-3.832101345062256,-3.1489717960357666,-3.8029017448425293,-3.832101345062256,-3.624020656497749,-3.5792601214590523,-3.1382480140215723
1,447,CCCCCc1ccccc1,c1ccccc1,-4.639999866485596,-3.054331639604087,-4.828070163726807,-4.828070163726807,-4.104453086853027,-4.7290449142456055,-4.828070163726807,-4.344520279497078,-4.501742438652529,-4.569072894060843
1,457,Oc1ccc(Cl)c(Cl)c1,c1ccccc1,-1.25,-3.054331639604087,-3.1434690952301025,-3.1434690952301025,-2.9915008544921875,-3.4607036113739014,-3.1434690952301025,-2.2492304415569984,-2.4069159099150608,-2.5623629196814424
1,461,CCN(CC)c1ccccc1,c1ccccc1,-3.0299999713897705,-3.054331639604087,-2.913076162338257,-2.913076162338257,-3.429062843322754,-3.436645269393921,-2.913076162338257,-1.9026331219911308,-2.4013337603529923,-2.3627086715485874
1,462,Fc1cccc(F)c1,c1ccccc1,-2.0,-3.054331639604087,-3.017761707305908,-3.017761707305908,-1.7830415964126587,-3.2260990142822266,-3.017761707305908,-1.0131833703921282,-1.8529293572091394,-1.4047627688177948
1,464,CC(C)(C)Cc1ccccc1,c1ccccc1,-4.150000095367432,-3.054331639604087,-4.556275367736816,-4.556275367736816,-3.8191847801208496,-4.434281826019287,-4.556275367736816,-3.8146722066021095,-4.3204228285488,-4.3806967806299095
1,466,Clc1ccccc1I,c1ccccc1,-3.5399999618530273,-3.054331639604087,-3.7077982425689697,-3.7077982425689697,-3.293468952178955,-3.812185287475586,-3.7077982425689697,-3.2016720652128843,-3.265862922142422,-3.1573359829594367
1,469,Cc1cccc(C)c1O,c1ccccc1,-1.2899999618530273,-3.054331639604087,-1.5249892473220825,-1.5249892473220825,-1.2187659740447998,-1.7787628173828125,-1.5249892473220825,-0.5552049943996478,-1.4841137038136405,-0.9828868772153966
1,473,COP(=S)(OC)Oc1ccc(cc1Cl)N(=O)=O,c1ccccc1,-4.309999942779541,-3.054331639604087,-4.374924659729004,-4.374924659729004,-3.956425666809082,-4.064996242523193,-4.374924659729004,-3.6367900413631995,-3.788301391853384,-2.4274438682225354
1,480,CCc1cccc(C)c1N(C(C)COC)C(=O)CCl ,c1ccccc1,-2.7300000190734863,-3.054331639604087,-3.8087730407714844,-3.8087730407714844,-3.530796766281128,-3.91805100440979,-3.8087730407714844,-3.668593605675946,-3.979739930754157,-3.299561191657733
1,487,OCc1ccccc1,c1ccccc1,-0.4000000059604645,-3.054331639604087,-1.0424675941467285,-1.0424675941467285,-0.5660905838012695,-1.1740224361419678,-1.0424675941467285,0.46957601337130495,-0.36966285864962,0.08500431810123217
1,489,Oc1ccc(Br)cc1,c1ccccc1,-1.090000033378601,-3.054331639604087,-2.205402374267578,-2.205402374267578,-1.974043607711792,-2.148749351501465,-2.205402374267578,-1.5448564937970457,-1.864785894243018,-1.8072795619131776
1,492,O=N(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O,c1ccccc1,-2.890000104904175,-3.054331639604087,-3.328796148300171,-3.328796148300171,-2.7477073669433594,-3.3210036754608154,-3.328796148300171,-3.5807168604124096,-2.437004078933125,-3.2125664937694918
1,501,Brc1ccc(Br)cc1,c1ccccc1,-4.070000171661377,-3.054331639604087,-3.6249051094055176,-3.6249051094055176,-3.0939316749572754,-3.6201820373535156,-3.6249051094055176,-3.4684523495062374,-4.0241735714125255,-4.008489550422239
1,509,Clc1ccc(Cl)cc1,c1ccccc1,-3.2699999809265137,-3.054331639604087,-3.5614521503448486,-3.5614521503448486,-3.149296760559082,-3.82818341255188,-3.5614521503448486,-2.6325981190669108,-3.3148092935107374,-2.706799264448901
1,522,Clc1cc(Cl)cc(Cl)c1,c1ccccc1,-4.480000019073486,-3.054331639604087,-4.572958469390869,-4.572958469390869,-3.9298229217529297,-4.616125106811523,-4.572958469390869,-3.5574161954900774,-4.159401475857174,-3.556093190030823
1,527,O=Cc1ccccc1,c1ccccc1,-1.190000057220459,-3.054331639604087,-1.250609278678894,-1.250609278678894,-1.035348653793335,-1.7251309156417847,-1.250609278678894,-0.18920615061381163,-0.4631135719781051,-0.16688890340117876
1,533,NC(=N)NS(=O)(=O)c1ccc(N)cc1 ,c1ccccc1,-1.9900000095367432,-3.054331639604087,-1.7187252044677734,-1.7187252044677734,-1.8503069877624512,-2.07761812210083,-1.7187252044677734,-2.879674679879453,-2.127234372313267,-2.9997166709415333
1,534,COC(=O)c1ccc(O)cc1,c1ccccc1,-1.8270000219345093,-3.054331639604087,-1.9669345617294312,-1.9669345617294312,-1.479519248008728,-1.9863590002059937,-1.9669345617294312,-0.8356062998261127,-1.323070354046689,-1.2811268603384187
1,544,Cc1ccc(O)c(C)c1,c1ccccc1,-1.190000057220459,-3.054331639604087,-1.749173879623413,-1.749173879623413,-1.2855056524276733,-1.7340443134307861,-1.749173879623413,-0.5552049943996229,-1.4621700929463026,-0.9828868772153966
1,545,Clc1cccc(c1)N(=O)=O,c1ccccc1,-2.7699999809265137,-3.054331639604087,-3.2280194759368896,-3.2280194759368896,-2.723078727722168,-3.1891512870788574,-3.2280194759368896,-2.3069058590620113,-1.9615934539171602,-2.4067097209976325
1,556,FC(F)(F)c1ccccc1,c1ccccc1,-2.509999990463257,-3.054331639604087,-2.603466033935547,-2.603466033935547,-2.4777839183807373,-2.925905466079712,-2.603466033935547,-1.9382253871772317,-2.6645222201388736,-2.315652507722026
1,557,CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,c1ccccc1,-6.144000053405762,-3.054331639604087,-6.314281463623047,-6.314281463623047,-5.930782794952393,-5.219685077667236,-6.314281463623047,-5.284788074696483,-5.956476857314661,-5.4655964707232165
1,563,COC(=O)c1ccccc1C(=O)OC,c1ccccc1,-1.659999966621399,-3.054331639604087,-2.8274857997894287,-2.8274857997894287,-1.9348254203796387,-2.7341408729553223,-2.8274857997894287,-1.317894632164779,-1.5637097874083579,-0.5655844245599556
1,567,Clc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.559999942779541,-3.054331639604087,-5.221025466918945,-5.221025466918945,-4.8879594802856445,-5.212665557861328,-5.221025466918945,-4.493502565013683,-4.84167166424933,-4.541970636261574
1,572,Nc1ccccc1Cl,c1ccccc1,-1.5199999809265137,-3.054331639604087,-2.3472111225128174,-2.3472111225128174,-2.226346969604492,-2.9626479148864746,-2.3472111225128174,-0.845446076585981,-1.627019581864928,-1.6173825553949501
1,573,COc1cccc(Cl)c1,c1ccccc1,-2.7799999713897705,-3.054331639604087,-2.960731029510498,-2.960731029510498,-2.21114444732666,-3.1258692741394043,-2.960731029510498,-1.3173830583496882,-1.9908460378879334,-1.747526169602023
1,580,Oc1ccc(C=O)cc1,c1ccccc1,-0.9599999785423279,-3.054331639604087,-1.3146986961364746,-1.3146986961364746,-1.0882222652435303,-1.5657683610916138,-1.3146986961364746,-0.04389666121165181,-0.964314413333602,-0.3616210363581331
1,589,Fc1ccccc1Br,c1ccccc1,-2.700000047683716,-3.054331639604087,-3.193659543991089,-3.193659543991089,-2.5823593139648438,-3.4052979946136475,-3.193659543991089,-2.2699128572828453,-2.583647213328925,-2.373921479430695
1,590,Oc1ccc(Cl)cc1Cl,c1ccccc1,-1.5499999523162842,-3.054331639604087,-3.02776837348938,-3.02776837348938,-2.9648237228393555,-3.515050172805786,-3.02776837348938,-2.249230441557009,-2.417216133027167,-2.5623629196814424
1,595,Cc1ccccc1N,c1ccccc1,-2.2100000381469727,-3.054331639604087,-1.7620422840118408,-1.7620422840118408,-1.2648966312408447,-2.0420613288879395,-1.7620422840118408,0.06823716529550872,-0.30932821803165983,-0.2182337307234725
1,596,c1(OC)ccc(CC=C)cc1,c1ccccc1,-2.9200000762939453,-3.054331639604087,-3.4256949424743652,-3.4256949424743652,-2.42049503326416,-3.006964683532715,-3.4256949424743652,-1.6705790651623387,-2.0730941486571113,-1.8863839922976493
1,597,CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,c1ccccc1,-2.930000066757202,-3.054331639604087,-3.129246950149536,-3.129246950149536,-3.922893762588501,-3.2705533504486084,-3.129246950149536,-4.055169350389731,-3.8165396227259474,-3.246243968907497
1,601,Clc1ccccc1Cl,c1ccccc1,-3.049999952316284,-3.054331639604087,-3.4999613761901855,-3.4999613761901855,-3.318251132965088,-3.808467149734497,-3.4999613761901855,-2.632598119066877,-3.305170292697571,-2.706799264448901
1,619,Nc1cccc(c1)N(=O)=O,c1ccccc1,-2.190000057220459,-3.054331639604087,-2.282986640930176,-2.282986640930176,-1.8303200006484985,-2.2484774589538574,-2.282986640930176,-1.5581069199679902,-1.3382846608414762,-0.6096188158836902
1,629,Oc1cc(Cl)cc(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-3.054331639604087,-3.9361133575439453,-3.9361133575439453,-3.815194845199585,-4.224806785583496,-3.9361133575439453,-3.4602449755843585,-3.7698406531372415,-3.636239884065183
1,631,Nc1ccccc1,c1ccccc1,-0.4099999964237213,-3.054331639604087,-1.379449725151062,-1.379449725151062,-1.175939679145813,-1.6766325235366821,-1.379449725151062,0.43081994118515965,-0.23061461797173788,-0.042669270890486395
1,645,Brc1cc(Br)cc(Br)c1,c1ccccc1,-5.599999904632568,-3.054331639604087,-4.552680969238281,-4.552680969238281,-3.830247402191162,-4.309899806976318,-4.552680969238281,-4.552969255805953,-4.685509105296362,-4.145599330895831
1,646,COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-5.71999979019165,-3.054331639604087,-5.217827796936035,-5.217827796936035,-5.088963508605957,-5.281066417694092,-5.217827796936035,-5.473513044718249,-5.135532542029073,-5.406427430797423
1,648,COc1cc(CC=C)ccc1O,c1ccccc1,-1.559999942779541,-3.054331639604087,-2.904668092727661,-2.904668092727661,-2.3025062084198,-2.523137331008911,-2.904668092727661,-1.082063826652628,-2.051788032644996,-1.5919508559470992
1,654,Clc1c(Cl)c(Cl)c(N(=O)=O)c(Cl)c1Cl,c1ccccc1,-5.820000171661377,-3.054331639604087,-5.96191930770874,-5.96191930770874,-5.946404457092285,-5.843836784362793,-5.96191930770874,-6.199234290670573,-5.069881869373341,-5.324905113788656
1,658,COC(=O)c1cc(O)c(O)c(O)c1 ,c1ccccc1,-1.2400000095367432,-3.054331639604087,-2.0488228797912598,-2.0488228797912598,-1.697314977645874,-2.266202449798584,-2.0488228797912598,-2.4733997339911893,-1.6530160221825774,-2.4663093344815272
1,664,Fc1cccc(Br)c1,c1ccccc1,-2.6700000762939453,-3.054331639604087,-3.273601531982422,-3.273601531982422,-2.4520370960235596,-3.417332172393799,-3.273601531982422,-2.2699128572828453,-2.5643290638502623,-2.373921479430695
1,665,Clc1ccc(Br)cc1,c1ccccc1,-3.630000114440918,-3.054331639604087,-3.573885917663574,-3.573885917663574,-3.1213226318359375,-3.7246956825256348,-3.573885917663574,-3.048926305224265,-3.3627016935048912,-2.852215265211162
1,673,COc1ccccc1N(=O)=O,c1ccccc1,-1.9600000381469727,-3.054331639604087,-2.3599259853363037,-2.3599259853363037,-1.8195937871932983,-2.420095920562744,-2.3599259853363037,-1.5853501119175033,-1.313021057151814,-0.9024089305467622
1,677,CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,c1ccccc1,-3.380000114440918,-3.054331639604087,-3.6914095878601074,-3.6914095878601074,-3.623194932937622,-3.423213243484497,-3.6914095878601074,-3.2803253691440792,-3.421938351566041,-3.479147958223054
1,680,COc1ccccc1O ,c1ccccc1,-1.9600000381469727,-3.054331639604087,-1.3845282793045044,-1.3845282793045044,-1.163854956626892,-1.5346581935882568,-1.3845282793045044,-0.0881853388095104,-0.9403955142318108,-0.7591753436145775
1,692,Oc1ccc(Cl)c(Cl)c1Cl,c1ccccc1,-2.6700000762939453,-3.054331639604087,-3.8861236572265625,-3.8861236572265625,-3.91196346282959,-4.169828414916992,-3.8861236572265625,-3.460244975584324,-3.7141316001601337,-3.636239884065183
1,693,COc1ccccc1,c1ccccc1,-1.850000023841858,-3.054331639604087,-1.7176989316940308,-1.7176989316940308,-1.1226474046707153,-1.7530807256698608,-1.7176989316940308,-0.29933493932294386,-0.3525819408363224,-0.2704393086456488
1,697,CCc1ccc(C)cc1,c1ccccc1,-3.109999895095825,-3.054331639604087,-3.3024168014526367,-3.3024168014526367,-2.4206981658935547,-3.375725507736206,-3.3024168014526367,-2.560368906485846,-3.5249692459787623,-3.5955261151337217
1,699,O=N(=O)c1cccc(c1)N(=O)=O,c1ccccc1,-2.2899999618530273,-3.054331639604087,-2.8611154556274414,-2.8611154556274414,-2.356734037399292,-2.822577476501465,-2.8611154556274414,-2.676535789774144,-1.4146841604979614,-2.531045281009998
1,704,Nc1ccc(Cl)cc1,c1ccccc1,-1.659999966621399,-3.054331639604087,-2.456911087036133,-2.456911087036133,-2.2465200424194336,-2.91133713722229,-2.456911087036133,-0.845446076585981,-1.6424402673573841,-1.6173825553949501
1,709,CC(C)(C)c1ccccc1,c1ccccc1,-3.6600000858306885,-3.054331639604087,-3.6960835456848145,-3.6960835456848145,-3.321654796600342,-3.905081033706665,-3.6960835456848145,-3.1982741298931403,-4.061643866435875,-3.8349911000710546
1,714,Brc1ccccc1,c1ccccc1,-2.549999952316284,-3.054331639604087,-2.733668327331543,-2.733668327331543,-2.300933599472046,-2.7979698181152344,-2.733668327331543,-2.2044816322248346,-2.3047062737807313,-2.272671922601354
1,715,CCOC(=O)c1ccc(O)cc1,c1ccccc1,-2.3499999046325684,-3.054331639604087,-2.352572202682495,-2.352572202682495,-1.9138976335525513,-2.263723611831665,-2.352572202682495,-1.1014620174311158,-1.5559947469782862,-1.6360315248223414
1,726,COC(=O)c1ccccc1,c1ccccc1,-1.850000023841858,-3.054331639604087,-2.009697914123535,-2.009697914123535,-1.4309110641479492,-2.163677930831909,-2.009697914123535,-0.2392513265358902,-1.0940931939624794,-0.8445859797580786
1,731,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,c1ccccc1,-3.799999952316284,-3.054331639604087,-3.6813032627105713,-3.6813032627105713,-3.8323142528533936,-4.0986223220825195,-3.6813032627105713,-3.5969416338170186,-3.489316284604804,-3.0362672252176943
1,735,Oc1ccccc1Cl,c1ccccc1,-1.059999942779541,-3.054331639604087,-1.9909310340881348,-1.9909310340881348,-2.112413167953491,-2.536818265914917,-1.9909310340881348,-0.9605243893587003,-1.630331125279346,-1.5427638159329196
1,737,CCOc1ccccc1,c1ccccc1,-2.3299999237060547,-3.054331639604087,-2.338120460510254,-2.338120460510254,-1.7163723707199097,-2.394893169403076,-2.338120460510254,-0.9443348656455735,-1.582326296184191,-1.5568396504300088
1,738,CCOC(=O)C=Cc1ccccc1,c1ccccc1,-3.0,-3.054331639604087,-2.9126088619232178,-2.9126088619232178,-2.286454200744629,-2.9278218746185303,-2.9126088619232178,-1.3880461807448423,-2.3211806317824064,-1.9292436268236437
1,741,Cc1ccc(cc1)S(=O)(=O)N,c1ccccc1,-1.7400000095367432,-3.054331639604087,-1.5708402395248413,-1.5708402395248413,-1.142862319946289,-1.9121391773223877,-1.5708402395248413,-1.3417495070295504,-1.3294027840207725,-1.72582272556454
1,742,CC(OC(=O)Nc1cccc(Cl)c1)C#C,c1ccccc1,-2.617000102996826,-3.054331639604087,-4.225198745727539,-4.225198745727539,-3.073974370956421,-4.198720932006836,-4.225198745727539,-2.869970156069816,-3.4723508674220316,-2.9754405043877448
1,748,CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,c1ccccc1,-2.299999952316284,-3.054331639604087,-4.066799163818359,-4.066799163818359,-3.439401149749756,-3.8401191234588623,-4.066799163818359,-3.9507144870600053,-3.8492408319803157,-3.3868746390631976
1,763,Cc1ccc(C)c(C)c1,c1ccccc1,-3.309999942779541,-3.054331639604087,-2.965233087539673,-2.965233087539673,-1.7055740356445312,-3.0882554054260254,-2.965233087539673,-2.5507221991569544,-3.5409799445268315,-3.4838644713998566
1,764,Oc1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-2.2100000381469727,-3.054331639604087,-3.8850045204162598,-3.8850045204162598,-3.80572509765625,-4.22092866897583,-3.8850045204162598,-3.460244975584324,-3.6607195415853204,-3.636239884065183
1,769,NNc1ccccc1,c1ccccc1,0.07000000029802322,-3.054331639604087,-0.8104872703552246,-0.8104872703552246,-1.1216076612472534,-1.025606632232666,-0.8104872703552246,-0.13044169894340119,-0.4624019924078191,-0.291467153639647
1,784,Oc1c(Cl)ccc(Cl)c1Cl,c1ccccc1,-2.640000104904175,-3.054331639604087,-3.789599657058716,-3.789599657058716,-3.8827574253082275,-4.231128692626953,-3.789599657058716,-3.4602449755843585,-3.7141316001601337,-3.636239884065183
1,787,Brc1cccc(Br)c1,c1ccccc1,-3.5399999618530273,-3.054331639604087,-3.6565704345703125,-3.6565704345703125,-3.130432605743408,-3.6390950679779053,-3.6565704345703125,-3.4684523495062374,-4.0308398808997765,-4.008489550422239
1,789,CC(=O)Nc1ccccc1,c1ccccc1,-1.3300000429153442,-3.054331639604087,-1.5665230751037598,-1.5665230751037598,-1.1878308057785034,-1.8656691312789917,-1.5665230751037598,-0.4759137859094045,-1.2560842461528823,-1.1053987250576596
1,794,CC(=O)c1ccccc1,c1ccccc1,-1.2799999713897705,-3.054331639604087,-1.5031131505966187,-1.5031131505966187,-1.071516990661621,-2.1018903255462646,-1.5031131505966187,-0.5963417496472436,-1.2933577635502091,-0.8501998187355523
1,803,CCCOC(=O)c1ccc(N)cc1,c1ccccc1,-2.4519999027252197,-3.054331639604087,-3.2583765983581543,-3.2583765983581543,-2.771456003189087,-2.988997220993042,-3.2583765983581543,-1.3655832129997867,-2.017733500205957,-1.075518102586871
1,814,CCOC(=O)c1ccccc1,c1ccccc1,-2.319999933242798,-3.054331639604087,-2.593064546585083,-2.593064546585083,-2.002277135848999,-2.6047937870025635,-2.593064546585083,-0.6992907860394943,-1.726744926030506,-1.339469477354487
1,827,CON(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.569999933242798,-3.054331639604087,-3.0349936485290527,-3.0349936485290527,-2.2968735694885254,-2.8954100608825684,-3.0349936485290527,-2.8605158395047985,-2.44655185124692,-2.267147844320086
1,830,Cc1ccc(Br)cc1,c1ccccc1,-3.190000057220459,-3.054331639604087,-3.1491401195526123,-3.1491401195526123,-2.4559946060180664,-3.1604647636413574,-3.1491401195526123,-2.596319062468715,-2.9776219966328394,-3.0931011829580237
1,833,CCCCN(CC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.53000020980835,-3.054331639604087,-5.291423797607422,-5.291423797607422,-5.141369342803955,-4.626832008361816,-5.291423797607422,-4.792307154379656,-4.693366334780812,-5.579388079971184
1,834,Cc1cc(C)c(O)c(C)c1,c1ccccc1,-2.049999952316284,-3.054331639604087,-1.995727300643921,-1.995727300643921,-1.4256423711776733,-2.100224018096924,-1.995727300643921,-1.044341247443863,-1.8844150980139667,-1.4175327834867713
1,835,c1ccccc1,c1ccccc1,-1.6399999856948853,-3.054331639604087,-1.5806840658187866,-1.5806840658187866,-1.234014868736267,-2.0451202392578125,-1.5806840658187866,-1.0358836476360276,-1.9180192732757617,-1.2300712489164773
1,836,Clc1ccc(I)cc1,c1ccccc1,-4.03000020980835,-3.054331639604087,-3.780895233154297,-3.780895233154297,-3.176156520843506,-3.813485622406006,-3.780895233154297,-3.201672065212853,-3.2846620889277682,-3.1573359829594367
1,837,COc1ccc(NC(=O)N(C)C)cc1Cl,c1ccccc1,-2.563999891281128,-3.054331639604087,-3.0057668685913086,-3.0057668685913086,-3.0816428661346436,-3.3672025203704834,-3.0057668685913086,-2.953618565960848,-2.8422523092240803,-2.957636062498769
1,838,CC(C)N(C(=O)CCl)c1ccccc1 ,c1ccccc1,-2.4800000190734863,-3.054331639604087,-2.9520559310913086,-2.9520559310913086,-3.424267292022705,-3.381157398223877,-2.9520559310913086,-2.127020017148556,-2.929455988590344,-2.3708111049547616
1,839,C=Cc1ccccc1,c1ccccc1,-2.819999933242798,-3.054331639604087,-2.7249982357025146,-2.7249982357025146,-1.8579438924789429,-2.7602744102478027,-2.7249982357025146,-2.1841034477772556,-3.1522346610987846,-2.882946805004784
1,841,Cc1ccccc1C,c1ccccc1,-2.799999952316284,-3.054331639604087,-2.4964585304260254,-2.4964585304260254,-1.475184679031372,-2.713996648788452,-2.4964585304260254,-2.006437036040672,-3.13230537412686,-2.9393550525447387
1,843,Oc1ccc(O)cc1,c1ccccc1,-0.17000000178813934,-3.054331639604087,-1.1378271579742432,-1.1378271579742432,-1.0244941711425781,-1.1325089931488037,-1.1378271579742432,-0.3749938273931308,-0.48924285429140496,-0.6735586453271061
1,847,c1(O)cc(O)ccc1CCCCCC,c1ccccc1,-2.5899999141693115,-3.054331639604087,-3.522674083709717,-3.522674083709717,-3.6215221881866455,-3.16888165473938,-3.522674083709717,-2.890921200177645,-3.847855848544175,-3.719782428236655
1,853,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,c1ccccc1,-3.0999999046325684,-3.054331639604087,-4.50743293762207,-4.50743293762207,-4.735957145690918,-4.89415979385376,-4.50743293762207,-4.510343020340002,-4.408948969405165,-4.50484878610915
1,854,Clc1cccc(Cl)c1,c1ccccc1,-3.0399999618530273,-3.054331639604087,-3.5877113342285156,-3.5877113342285156,-3.1891772747039795,-3.84035325050354,-3.5877113342285156,-2.632598119066868,-3.3144519045147947,-2.706799264448901
1,857,c1ccccc1SC,c1ccccc1,-2.390000104904175,-3.054331639604087,-2.5532619953155518,-2.5532619953155518,-1.7266498804092407,-2.7734665870666504,-2.5532619953155518,-1.5388197372864107,-2.306076027200689,-2.300510882406803
1,867,CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,c1ccccc1,-6.960000038146973,-3.054331639604087,-7.660867691040039,-7.660867691040039,-7.33780574798584,-6.467282295227051,-7.660867691040039,-5.743555089171956,-6.888333282003328,-7.659405339869482
1,876,Cc1cc(C)cc(O)c1,c1ccccc1,-1.399999976158142,-3.054331639604087,-2.005932331085205,-2.005932331085205,-1.3816360235214233,-1.7082053422927856,-2.005932331085205,-0.5552049943996051,-1.4630445363668223,-0.9828868772153966
1,877,ClCC#CCOC(=O)Nc1cccc(Cl)c1,c1ccccc1,-4.369999885559082,-3.054331639604087,-4.885507106781006,-4.885507106781006,-3.354973793029785,-4.747115135192871,-4.885507106781006,-3.5748823547583344,-3.831340711980588,-3.024146457005308
1,878,CC(=O)Nc1ccc(Cl)cc1,c1ccccc1,-2.8429999351501465,-3.054331639604087,-2.8630423545837402,-2.8630423545837402,-2.196293830871582,-3.146832227706909,-2.8630423545837402,-1.7705307457697037,-2.316073949795748,-1.6841127466147534
1,881,CNc1ccccc1,c1ccccc1,-1.2799999713897705,-3.054331639604087,-1.4819716215133667,-1.4819716215133667,-1.7443962097167969,-1.8348554372787476,-1.4819716215133667,-0.22413190279461404,-0.7690239068722381,-0.7139307890443638
1,884,Cc1cc(cc(N(=O)=O)c1O)N(=O)=O,c1ccccc1,-1.4559999704360962,-3.054331639604087,-2.85347843170166,-2.85347843170166,-2.4202818870544434,-3.0714733600616455,-2.85347843170166,-2.9296663708568307,-2.231498010801063,-2.792883891569816
1,886,Oc1cccc(Cl)c1,c1ccccc1,-0.699999988079071,-3.054331639604087,-2.197371482849121,-2.197371482849121,-2.025362730026245,-2.47808575630188,-2.197371482849121,-0.9605243893586799,-1.639531569860126,-1.5427638159329196
1,887,Clc1cccc(Br)c1,c1ccccc1,-3.2100000381469727,-3.054331639604087,-3.604632616043091,-3.604632616043091,-3.160094738006592,-3.738542079925537,-3.604632616043091,-3.048926305224265,-3.3821626759051644,-2.852215265211162
1,890,OCCOc1ccccc1,c1ccccc1,-0.699999988079071,-3.054331639604087,-1.575785517692566,-1.575785517692566,-0.7351863384246826,-1.423359990119934,-1.575785517692566,-0.008635777454573557,-1.2251839441544508,-1.004611151326539
1,897,CCc1ccccc1,c1ccccc1,-2.7699999809265137,-3.054331639604087,-2.8278775215148926,-2.8278775215148926,-2.1890370845794678,-3.024040460586548,-2.8278775215148926,-2.0169118520399296,-3.1171862198385205,-2.9560674360746853
1,905,CC(C#C)N(C)C(=O)Nc1ccc(Cl)cc1,c1ccccc1,-3.9000000953674316,-3.054331639604087,-4.004556655883789,-4.004556655883789,-3.457165479660034,-4.277372360229492,-4.004556655883789,-2.880715079043366,-3.3676237883342517,-2.697885115398064
1,912,COc1ccc(C=O)cc1,c1ccccc1,-1.4900000095367432,-3.054331639604087,-1.799754023551941,-1.799754023551941,-1.2006100416183472,-1.9268044233322144,-1.799754023551941,-0.3601596518136514,-1.4226032580331152,-1.0017557234212495
1,913,CC(=O)Nc1ccc(cc1)N(=O)=O,c1ccccc1,-2.691999912261963,-3.054331639604087,-2.38205623626709,-2.38205623626709,-1.9161268472671509,-2.4862873554229736,-2.38205623626709,-2.2222236344821007,-1.8899256234063406,-2.066019436118834
1,915,CC(=O)Nc1ccc(O)cc1,c1ccccc1,-1.0299999713897705,-3.054331639604087,-1.6248142719268799,-1.6248142719268799,-1.2700473070144653,-1.6389609575271606,-1.6248142719268799,-1.4342746403801057,-1.5518991317670188,-1.5961935733745416
1,928,CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,c1ccccc1,-3.8399999141693115,-3.054331639604087,-5.1049604415893555,-5.1049604415893555,-4.976207256317139,-4.504544734954834,-5.1049604415893555,-4.739743014667998,-4.532612099648151,-4.5980593479311
1,930,Cc1c(C)c(C)c(C)c(C)c1C,c1ccccc1,-5.230000019073486,-3.054331639604087,-3.716632843017578,-3.716632843017578,-1.7730838060379028,-4.202204704284668,-3.716632843017578,-4.114343797924897,-4.669065176492016,-4.863977634398975
1,931,CC(C)c1ccc(C)cc1O,c1ccccc1,-2.2200000286102295,-3.054331639604087,-2.6540451049804688,-2.6540451049804688,-2.60941219329834,-2.7018442153930664,-2.6540451049804688,-1.7672185997064433,-2.59300317290441,-2.5364612582881914
1,933,CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,c1ccccc1,-4.659999847412109,-3.054331639604087,-4.555576324462891,-4.555576324462891,-4.058251857757568,-3.7543892860412598,-4.555576324462891,-3.551890211564724,-4.069216400959031,-2.648109629210592
1,950,CC(C)OC(=O)Nc1cccc(Cl)c1,c1ccccc1,-3.380000114440918,-3.054331639604087,-3.6316967010498047,-3.6316967010498047,-3.285466432571411,-3.819342851638794,-3.6316967010498047,-3.1491463360085885,-3.7118850407653015,-3.5149521144882176
1,957,CC(O)c1ccccc1,c1ccccc1,-0.9200000166893005,-3.054331639604087,-0.8858284950256348,-0.8858284950256348,-0.9034650325775146,-1.2612837553024292,-0.8858284950256348,-0.23794438242992033,-1.2471421390848543,-0.665697183682325
1,965,c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,c1ccccc1,-6.63700008392334,-3.054331639604087,-7.606159210205078,-7.606159210205078,-7.194573402404785,-6.487422943115234,-7.606159210205078,-5.74355508917196,-6.887211613797007,-7.659405339869482
1,967,Cc1cc(C)cc(C)c1,c1ccccc1,-3.4000000953674316,-3.054331639604087,-3.1255733966827393,-3.1255733966827393,-1.856371283531189,-3.1357216835021973,-3.1255733966827393,-2.550722199156956,-3.525613121707917,-3.4838644713998566
1,968,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,c1ccccc1,-5.114999771118164,-3.054331639604087,-7.641343116760254,-7.641343116760254,-7.372575759887695,-6.375908851623535,-7.641343116760254,-5.462818095595757,-6.9394837941271925,-7.51389032035716
1,973,O=N(=O)c1ccccc1N(=O)=O,c1ccccc1,-3.0999999046325684,-3.054331639604087,-2.746004581451416,-2.746004581451416,-2.376216173171997,-2.8262996673583984,-2.746004581451416,-2.676535789774144,-1.4855242355859173,-2.531045281009998
1,980,Fc1ccc(F)cc1,c1ccccc1,-1.9700000286102295,-3.054331639604087,-2.9885966777801514,-2.9885966777801514,-1.7790844440460205,-3.2084786891937256,-2.9885966777801514,-1.0131833703921354,-1.8367182459615996,-1.4047627688177948
1,982,CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,c1ccccc1,-5.679999828338623,-3.054331639604087,-5.305355548858643,-5.305355548858643,-5.1640400886535645,-4.613539218902588,-5.305355548858643,-4.792307154379656,-4.75320592262986,-5.579388079971184
1,985,c1c(NC(=O)OC(C)C(=O)NCC)cccc1,c1ccccc1,-1.8300000429153442,-3.054331639604087,-2.1496293544769287,-2.1496293544769287,-2.9733612537384033,-2.6175520420074463,-2.1496293544769287,-2.830319667045601,-2.7699691029116895,-2.332871562266081
1,993,Cc1ccc(cc1)N(=O)=O,c1ccccc1,-2.490000009536743,-3.054331639604087,-2.619051694869995,-2.619051694869995,-1.9219030141830444,-2.371706247329712,-2.619051694869995,-1.1885571156663968,-1.6338171908809103,-1.4749632185693016
1,999,Cc1ccc(O)cc1,c1ccccc1,-0.7300000190734863,-3.054331639604087,-1.483315348625183,-1.483315348625183,-1.1713125705718994,-1.3835382461547852,-1.483315348625183,-0.09939426867827184,-0.2685746114671615,-0.4728932603561146
1,1001,CN(C)c1ccccc1,c1ccccc1,-1.9199999570846558,-3.054331639604087,-1.522127389907837,-1.522127389907837,-2.093441963195801,-2.024317741394043,-1.522127389907837,-0.40755580307109085,-1.5777651670802404,-1.1539944384089798
1,1013,CNC(=O)Oc1ccccc1C(C)C,c1ccccc1,-2.86299991607666,-3.054331639604087,-2.9209933280944824,-2.9209933280944824,-3.3329358100891113,-3.054398536682129,-2.9209933280944824,-1.996671433186883,-2.5894257946571226,-2.3099928856536196
1,1016,COc1ccccc1Cl,c1ccccc1,-2.4600000381469727,-3.054331639604087,-2.735988140106201,-2.735988140106201,-2.249089002609253,-3.1270275115966797,-2.735988140106201,-1.3173830583496882,-1.9888561483787854,-1.747526169602023
1,1017,COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,c1ccccc1,-6.090000152587891,-3.054331639604087,-5.2327399253845215,-5.2327399253845215,-5.004764556884766,-5.1927971839904785,-5.2327399253845215,-5.570365092830663,-5.257146023439041,-5.331765150334193
1,1023,CC(C)c1ccc(C)cc1,c1ccccc1,-3.7699999809265137,-3.054331639604087,-3.7093007564544678,-3.7093007564544678,-3.0568671226501465,-3.8818304538726807,-3.7093007564544678,-3.5318016690793064,-4.240517837377451,-3.9123296512949364
1,1024,Oc1c(Cl)cccc1Cl,c1ccccc1,-1.7899999618530273,-3.054331639604087,-2.885904312133789,-2.885904312133789,-3.047189950942993,-3.5305800437927246,-2.885904312133789,-2.249230441557009,-2.4261843389342093,-2.5623629196814424
1,1028,OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,c1ccccc1,-2.1110000610351562,-3.054331639604087,-2.1523678302764893,-2.1523678302764893,-3.006078004837036,-2.6936066150665283,-2.1523678302764893,-3.190826595018808,-2.70008504856021,-3.233255323458521
1,1031,Brc1ccccc1Br,c1ccccc1,-3.5,-3.054331639604087,-3.548762321472168,-3.548762321472168,-3.2234745025634766,-3.6391022205352783,-3.548762321472168,-3.4684523495062374,-4.001673728543614,-4.008489550422239
1,1032,Oc1c(Cl)cc(Cl)cc1Cl,c1ccccc1,-2.3399999141693115,-3.054331639604087,-3.828530788421631,-3.828530788421631,-3.7982337474823,-4.267975330352783,-3.828530788421631,-3.4602449755843585,-3.7021536538692392,-3.636239884065183
1,1033,CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,c1ccccc1,-5.159999847412109,-3.054331639604087,-3.6416468620300293,-3.6416468620300293,-3.93179988861084,-3.729074716567993,-3.6416468620300293,-4.365664468302659,-3.6185076293272784,-4.068109933335516
1,1040,Cc1ccc(O)cc1C,c1ccccc1,-1.3799999952316284,-3.054331639604087,-1.8881992101669312,-1.8881992101669312,-1.2675483226776123,-1.6745927333831787,-1.8881992101669312,-0.5552049943996229,-1.477903148429084,-0.9828868772153966
1,1044,Sc1ccccc1,c1ccccc1,-2.119999885559082,-3.054331639604087,-2.1396098136901855,-2.1396098136901855,-2.0605850219726562,-2.0990328788757324,-2.1396098136901855,-0.8186947623750598,-1.617442744540612,-1.3108107929023896
1,1045,CNC(=O)Oc1cc(C)cc(C)c1,c1ccccc1,-2.5810000896453857,-3.054331639604087,-3.005202293395996,-3.005202293395996,-2.3992819786071777,-2.6407108306884766,-3.005202293395996,-1.5417062349251323,-1.8972289662271664,-1.408357439922256
1,1048,NC(=O)c1ccccc1,c1ccccc1,-0.9599999785423279,-3.054331639604087,-1.3036686182022095,-1.3036686182022095,-1.342176079750061,-1.882773995399475,-1.3036686182022095,0.1986960519548715,-0.5587484722109163,0.09897519259985321
1,1049,Clc1ccccc1Br,c1ccccc1,-3.190000057220459,-3.054331639604087,-3.5036849975585938,-3.5036849975585938,-3.2729203701019287,-3.7188808917999268,-3.5036849975585938,-3.048926305224268,-3.365526691075671,-2.852215265211162
1,1053,Oc1cc(Cl)cc(Cl)c1,c1ccccc1,-1.340000033378601,-3.054331639604087,-3.252276659011841,-3.252276659011841,-2.9071085453033447,-3.512176990509033,-3.252276659011841,-2.249230441557009,-2.400315371230798,-2.5623629196814424
1,1057,Cc1ccccc1,c1ccccc1,-2.2100000381469727,-3.054331639604087,-2.1506104469299316,-2.1506104469299316,-1.4004877805709839,-2.370929002761841,-2.1506104469299316,-1.4867163413440387,-2.685022819569896,-2.2880400904048237
1,1065,Oc1cc(Cl)c(Cl)c(Cl)c1Cl,c1ccccc1,-3.1500000953674316,-3.054331639604087,-4.568373203277588,-4.568373203277588,-4.756992816925049,-4.841540336608887,-4.568373203277588,-4.51034302034005,-4.384203525478248,-4.50484878610915
1,1069,COc1ccccc1O,c1ccccc1,-1.9600000381469727,-3.054331639604087,-1.3845282793045044,-1.3845282793045044,-1.163854956626892,-1.5346581935882568,-1.3845282793045044,-0.0881853388095104,-0.9403955142318108,-0.7591753436145775
1,1072,CCOC(=O)c1ccccc1C(=O)OCC,c1ccccc1,-2.3499999046325684,-3.054331639604087,-3.5667624473571777,-3.5667624473571777,-2.9317386150360107,-3.3943870067596436,-3.5667624473571777,-1.8206251392434418,-2.619414362407431,-1.9314372927829793
1,1074,CC(C)Cc1ccccc1,c1ccccc1,-4.119999885559082,-3.054331639604087,-4.060077667236328,-4.060077667236328,-3.383787155151367,-4.156435966491699,-4.060077667236328,-3.247088293752202,-3.984107051076083,-3.8659801599565453
1,1078,Oc1c(Cl)c(Cl)cc(Cl)c1Cl,c1ccccc1,-3.369999885559082,-3.054331639604087,-4.5049896240234375,-4.5049896240234375,-4.731743812561035,-4.906148910522461,-4.5049896240234375,-4.51034302034005,-4.408948969405165,-4.50484878610915
1,1079,CCCc1ccccc1,c1ccccc1,-3.369999885559082,-3.054331639604087,-3.547801971435547,-3.547801971435547,-2.8447000980377197,-3.671182155609131,-3.547801971435547,-2.8003937010057607,-3.573924208682678,-3.599654218457595
1,1083,Cc1cc(C)c(C)cc1C,c1ccccc1,-4.590000152587891,-3.054331639604087,-3.256474494934082,-3.256474494934082,-1.7752262353897095,-3.4711642265319824,-3.256474494934082,-3.093808998267498,-3.9689866832879472,-3.7979559330901815
1,1089,CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,c1ccccc1,-3.240000009536743,-3.054331639604087,-3.1107239723205566,-3.1107239723205566,-2.6737282276153564,-2.684856414794922,-3.1107239723205566,-4.186105495039163,-3.68473707601286,-3.6624901494428697
1,1094,c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,c1ccccc1,-4.239999771118164,-3.054331639604087,-4.881311416625977,-4.881311416625977,-4.926633358001709,-4.428651809692383,-4.881311416625977,-3.8627145583554388,-4.5784175878138775,-4.7531367000125
1,1114,CCCCc1ccccc1,c1ccccc1,-4.059999942779541,-3.054331639604087,-4.21072244644165,-4.21072244644165,-3.4610002040863037,-4.214194297790527,-4.21072244644165,-3.581609720789092,-4.111364939833444,-3.9163289059268465
1,1121,N#Cc1ccccc1C#N,c1ccccc1,-2.380000114440918,-3.054331639604087,-3.216728687286377,-3.216728687286377,-1.6584759950637817,-3.2769105434417725,-3.216728687286377,-0.6956527028064436,-1.1890607991836195,-1.1544577457507994
1,1122,Cc1cccc(c1)N(=O)=O,c1ccccc1,-2.440000057220459,-3.054331639604087,-2.6414310932159424,-2.6414310932159424,-1.9267959594726562,-2.3920094966888428,-2.6414310932159424,-1.1885571156663968,-1.6259521910073464,-1.4749632185693016
1,1127,COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,c1ccccc1,-4.521999835968018,-3.054331639604087,-5.002760887145996,-5.002760887145996,-4.579765796661377,-5.59699010848999,-5.002760887145996,-6.403305543276311,-6.081959332310965,-5.854408363089101
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,-2.7501582053095244,-1.432429552078247,-1.2358393669128418,-1.1914385557174683,-1.4646834135055542,-1.432429552078247,-0.09337185267786019,-3.195941683559989,-3.244231958033994
2,6,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,c1ccc(-c2ccccc2)cc1,-7.320000171661377,-2.7501582053095244,-6.840754985809326,-7.5022759437561035,-5.667716979980469,-6.932666778564453,-6.840754985809326,-7.356485763754181,-6.772876667976379,-7.481106082363242
2,9,COc5cc4OCC3Oc2c1CC(Oc1ccc2C(=O)C3c4cc5OC)C(C)=C ,O=C1c2ccc3c(c2OC2COc4ccccc4C12)CCO3,-4.420000076293945,-2.7501582053095244,-4.806200981140137,-4.380895614624023,-4.063868522644043,-5.232785701751709,-4.806200981140137,-4.599426699981139,-4.587376685937246,-5.23627821195194
2,10,O=C1CCCN1,O=C1CCCN1,1.0700000524520874,-2.7501582053095244,-0.5565731525421143,-0.5371439456939697,-0.7530641555786133,-0.8205379247665405,-0.5565731525421143,0.5700783568479775,0.20588333620379368,0.8580734130591089
2,20,Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.429999828338623,-2.7501582053095244,-6.898828983306885,-7.507339954376221,-5.718631744384766,-6.913058757781982,-6.898828983306885,-7.356485763754408,-6.7378566439946495,-7.481106082363242
2,28,ClC(Cl)=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,C=C(c1ccccc1)c1ccccc1,-6.900000095367432,-2.7501582053095244,-6.62006950378418,-7.175436496734619,-5.6580810546875,-6.778957843780518,-6.62006950378418,-7.052076489440596,-6.761049969991048,-7.461554882975915
2,34,Cc1cccc2c1Cc3ccccc32,c1ccc2c(c1)Cc1ccccc1-2,-5.21999979019165,-2.7501582053095244,-4.945148944854736,-5.638027191162109,-4.204443454742432,-5.31416654586792,-4.945148944854736,-4.883710444548472,-5.02899329106013,-5.559961386368409
2,40,c1c(Cl)cccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.880000114440918,-2.7501582053095244,-4.590157985687256,-5.085358619689941,-3.867770195007324,-4.720485687255859,-4.590157985687256,-4.971944068032544,-4.578910024166107,-4.7905793351976635
2,43,CC(C)C1CCC(C)CC1O ,C1CCCCC1,-2.5299999713897705,-2.7501582053095244,-2.9825336933135986,-2.9979825019836426,-3.3638432025909424,-3.608151912689209,-2.9825336933135986,-2.319362045131884,-2.3624395512806045,-2.293954223226195
2,48,COC(=O)C1=C(C)NC(=C(C1c2ccccc2N(=O)=O)C(=O)OC)C ,C1=CC(c2ccccc2)C=CN1,-4.760000228881836,-2.7501582053095244,-4.012592315673828,-4.540382385253906,-2.6762444972991943,-3.567653179168701,-4.012592315673828,-3.8640652063832466,-4.14535329858462,-4.570668660183651
2,52,c1ccc2c(c1)ccc3c4ccccc4ccc23,c1ccc2c(c1)ccc1c3ccccc3ccc21,-8.057000160217285,-2.7501582053095244,-7.0692033767700195,-7.3902974128723145,-5.8747663497924805,-7.001555442810059,-7.0692033767700195,-7.233726498320168,-7.7326800123850505,-8.365596421702076
2,53,CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,O=c1cc[nH]c(=O)[nH]1,-2.5230000019073486,-2.7501582053095244,-3.292367458343506,-3.7212934494018555,-4.1336541175842285,-3.477632761001587,-3.292367458343506,-2.4462777947419614,-2.807230780369706,-3.136212742463498
2,54,Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.600000381469727,-2.7501582053095244,-7.460171222686768,-8.081550598144531,-6.25015115737915,-7.458343029022217,-7.460171222686768,-7.708138287593757,-6.773076672554016,-7.2475115991405366
2,58,Cc1cc2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.570000171661377,-2.7501582053095244,-7.491501331329346,-7.7228169441223145,-6.102226257324219,-7.385433673858643,-7.491501331329346,-7.593191061746952,-7.758373328844706,-8.219975084763833
2,60,Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-9.149999618530273,-2.7501582053095244,-8.66670036315918,-9.368825912475586,-7.113750457763672,-8.804550170898438,-8.66670036315918,-8.0483547955987,-6.966423306465149,-7.5311884231749335
2,64,O=C(Cn1ccnc1N(=O)=O)NCc2ccccc2,O=C(Cn1ccnc1)NCc1ccccc1,-2.809999942779541,-2.7501582053095244,-2.6662728786468506,-3.278163433074951,-3.0360019207000732,-2.6890296936035156,-2.6662728786468506,-2.8449368794961902,-2.2814355707706677,-2.4915521985046905
2,69,Clc1ccccc1c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.269999980926514,-2.7501582053095244,-5.0452470779418945,-5.4705119132995605,-4.374521732330322,-5.037571907043457,-5.0452470779418945,-5.676915932152484,-5.793536736170451,-5.205726411062373
2,71,Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,c1ccc(Oc2ccccc2)cc1,-5.460000038146973,-2.7501582053095244,-5.15546989440918,-5.0760040283203125,-4.479151248931885,-4.966805934906006,-5.15546989440918,-5.5093419447107,-5.468666692574819,-5.547256031537238
2,72,CC1(C)C2CCC1(C)C(=O)C2,O=C1CC2CCC1C2,-1.9600000381469727,-2.7501582053095244,-2.6481082439422607,-2.7009432315826416,-2.818283796310425,-2.9652392864227295,-2.6481082439422607,-2.71692296005307,-2.2969399931033454,-2.182006939299441
2,77,Clc1cccc(c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.010000228881836,-2.7501582053095244,-5.933703422546387,-6.497500896453857,-4.818432331085205,-6.00186824798584,-5.933703422546387,-6.324544641516569,-6.366433369318644,-6.618327293469912
2,79,CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,c1ccc(C2(Cn3cncn3)OCCO2)cc1,-3.493000030517578,-2.7501582053095244,-4.104040145874023,-4.006470680236816,-4.603561878204346,-4.01840877532959,-4.104040145874023,-4.9089715799512295,-4.561577813095517,-4.56464778775326
2,81,Cc1ncnc2nccnc12,c1cnc2ncncc2n1,-0.4659999907016754,-2.7501582053095244,-0.7086586952209473,-1.1420661211013794,-1.4589213132858276,-1.1404668092727661,-0.7086586952209473,-1.2968463354688584,-1.6836894531392803,-1.8321182605823851
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,-2.7501582053095244,-7.6238250732421875,-8.162888526916504,-6.022735118865967,-7.257502555847168,-7.6238250732421875,-7.424285849136284,-7.02954336643219,-6.383730545727291
2,88,CC(C)C1CCC(C)CC1=O,O=C1CCCCC1,-2.3499999046325684,-2.7501582053095244,-3.064316987991333,-3.0632708072662354,-3.1180942058563232,-3.6073038578033447,-3.064316987991333,-3.0129472785036473,-2.445406221376525,-2.120846420063775
2,89,CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.360000133514404,-2.7501582053095244,-3.7486460208892822,-3.950179100036621,-4.098722457885742,-3.7021069526672363,-3.7486460208892822,-4.343142457082296,-4.412346682548523,-4.6304294848990155
2,91,CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.4600000381469727,-2.7501582053095244,-3.8501110076904297,-4.227577209472656,-4.060977935791016,-3.7654027938842773,-3.8501110076904297,-2.3007465311764452,-2.66666331867377,-2.6011930037492887
2,92,c1ccc2c(c1)c3cccc4cccc2c34,c1ccc2c(c1)-c1cccc3cccc-2c13,-6.0,-2.7501582053095244,-6.103381633758545,-6.754374980926514,-5.182229042053223,-6.3419389724731445,-6.103381633758545,-6.363100864968375,-6.390670069853464,-6.578478823690201
2,97,Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,c1ccc(-c2ccccc2)cc1,-7.25,-2.7501582053095244,-6.54049825668335,-7.143588542938232,-5.326062202453613,-6.520874977111816,-6.54049825668335,-6.890816011083318,-6.812753314177195,-7.058350746296146
2,101,c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,c1ccc2nccnc2c1,-5.429999828338623,-2.7501582053095244,-3.842832565307617,-4.356898307800293,-4.767597198486328,-3.872788667678833,-3.842832565307617,-5.139405378703204,-4.862463361422221,-5.28136616921934
2,102,C1OC(O)C(O)C(O)C1O,C1CCOCC1,0.38999998569488525,-2.7501582053095244,0.09012103080749512,0.07339835166931152,-0.011849641799926758,-0.025544166564941406,0.09012103080749512,-0.907623676960684,-1.1322050081565975,-0.8079448290053894
2,107,Cc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.50600004196167,-2.7501582053095244,-2.557741165161133,-2.0971970558166504,-1.2415821552276611,-2.307826042175293,-2.557741165161133,-0.8088989033769014,-1.0587566709766785,-0.13048422482004426
2,116,c1ccc2cnccc2c1,c1ccc2cnccc2c1,-1.4500000476837158,-2.7501582053095244,-1.610411524772644,-1.6270042657852173,-2.54891037940979,-1.8730182647705078,-1.610411524772644,-2.2944245387855933,-1.654686649988095,-1.4190061505428135
2,119,Clc1ccccc1c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.539999961853027,-2.7501582053095244,-4.450510025024414,-4.862819671630859,-3.8501405715942383,-4.5150651931762695,-4.450510025024414,-4.971944068032544,-4.549906714757284,-4.7905793351976635
2,134,CC1=CCC(CC1)C(C)=C,C1=CCCCC1,-4.260000228881836,-2.7501582053095244,-3.909433126449585,-3.9939379692077637,-1.720583200454712,-4.334782600402832,-3.909433126449585,-4.320257576265535,-4.178996663888295,-4.244439195091776
2,145,Oc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.9470000267028809,-2.7501582053095244,-1.2615305185317993,-1.4033310413360596,-1.3121590614318848,-1.9447578191757202,-1.2615305185317993,-1.5611279994537473,-1.559108351788794,-2.2736926651354374
2,149,Fc1c[nH]c(=O)[nH]c1=O ,O=c1cc[nH]c(=O)[nH]1,-1.0770000219345093,-2.7501582053095244,-2.9445576667785645,-2.517462968826294,-1.0980432033538818,-2.61606502532959,-2.9445576667785645,-1.0186766698461316,-1.0534100061406693,-0.4508902320228212
2,160,CSc1nnc(c(=O)n1N)C(C)(C)C,O=c1cnnc[nH]1,-2.253000020980835,-2.7501582053095244,-2.519096612930298,-2.8577001094818115,-2.595370292663574,-2.469294309616089,-2.519096612930298,-2.0879593278976802,-2.0606633598854143,-1.9933414592071894
2,161,Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,-6.010000228881836,-2.7501582053095244,-5.348830223083496,-5.660922050476074,-5.655141830444336,-5.319867134094238,-5.348830223083496,-6.339850596416271,-6.062336631615957,-5.442067678428349
2,166,Clc1ccc(cc1)c2ccccc2Cl ,c1ccc(-c2ccccc2)cc1,-5.28000020980835,-2.7501582053095244,-5.15587854385376,-5.634765625,-4.378055572509766,-5.210832595825195,-5.15587854385376,-5.676915932152484,-5.804576735496521,-5.205726411062373
2,172,CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,C1=C2CCCCC2C2CCC3CCCC3C2C1,-4.650000095367432,-2.7501582053095244,-4.603054046630859,-4.570312976837158,-4.928418159484863,-4.901412010192871,-4.603054046630859,-4.757468523079696,-4.726641674439112,-4.748903428963003
2,181,CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,c1ccc(CCOCc2cccc(Oc3ccccc3)c2)cc1,-8.600000381469727,-2.7501582053095244,-5.940820693969727,-6.225144386291504,-5.79154634475708,-6.183640480041504,-5.940820693969727,-6.164125982571507,-6.444189988772075,-6.1064050246502894
2,188,C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,C1=C2CCCCC2CC2CCC3C4CC5OCCCC5OC4CC3C12,-7.320000171661377,-2.7501582053095244,-5.636453151702881,-5.99735164642334,-5.877010345458984,-6.365453720092773,-5.636453151702881,-5.056349499914051,-5.823716663519542,-5.9805461719397695
2,206,O=c1[nH]cnc2nc[nH]c12 ,O=c1[nH]cnc2nc[nH]c12,-2.2960000038146973,-2.7501582053095244,-2.255500078201294,-2.058586597442627,-1.3575032949447632,-2.0968117713928223,-2.255500078201294,-2.014683190368162,-1.8038011170675357,-2.2206030026190953
2,213,CC12CCC(CC1)C(C)(C)O2 ,C1CC2CCC1CO2,-1.6399999856948853,-2.7501582053095244,-2.5042459964752197,-2.943423271179199,-2.34092378616333,-3.340756416320801,-2.5042459964752197,-3.289317505648187,-2.71059334029754,-3.037617106619301
2,215,Clc1ccc(cc1)c2ccc(Cl)cc2 ,c1ccc(-c2ccccc2)cc1,-6.559999942779541,-2.7501582053095244,-5.261187553405762,-5.800561428070068,-4.385220527648926,-5.382563591003418,-5.261187553405762,-5.676915932152484,-5.7824200558662415,-5.205726411062373
2,220,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-8.803999900817871,-2.7501582053095244,-8.015684127807617,-8.356046676635742,-6.671938896179199,-8.11665153503418,-8.015684127807617,-8.23165602467723,-8.353206585248312,-8.412857170547063
2,224,COc2cnc1ncncc1n2,c1cnc2ncncc2n1,-1.1390000581741333,-2.7501582053095244,-1.9274424314498901,-1.697330117225647,-1.2513632774353027,-1.8807942867279053,-1.9274424314498901,-1.394954772874529,-1.6784188939599942,-1.798309004625538
2,230,OC1CCCCC1,C1CCCCC1,-0.4399999976158142,-2.7501582053095244,-1.3368017673492432,-1.09526789188385,-1.4933909177780151,-1.391136884689331,-1.3368017673492432,-0.7633296316300022,-0.5986933358758688,-0.5399165414997898
2,234,Cc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.619999885559082,-2.7501582053095244,-4.384524345397949,-4.800791263580322,-3.6349122524261475,-4.45749044418335,-4.384524345397949,-4.732162295304038,-4.618656613826752,-4.816627374014035
2,240,O=C1CCCCC1,O=C1CCCCC1,-0.6000000238418579,-2.7501582053095244,-1.0131134986877441,-1.1878681182861328,-1.2959390878677368,-1.0672121047973633,-1.0131134986877441,-1.355016655696021,-0.7903266760210196,-0.11745534781444766
2,248,Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,c1ccc(C2=NCc3nncn3-c3ccccc32)cc1,-4.090000152587891,-2.7501582053095244,-4.80763053894043,-5.475533485412598,-5.107016086578369,-5.315812110900879,-4.80763053894043,-4.809654368172376,-5.169756701787313,-5.1486136727020675
2,259,Cc1c2ccccc2c(C)c3ccc4ccccc4c13,c1ccc2cc3c(ccc4ccccc43)cc2c1,-7.019999980926514,-2.7501582053095244,-7.668188571929932,-7.807149887084961,-6.298253536224365,-7.470681667327881,-7.668188571929932,-7.923652770559032,-7.934456578890482,-8.174165060914481
2,260,CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-2.7501582053095244,-5.0384955406188965,-5.142564296722412,-5.271154880523682,-5.362115383148193,-5.0384955406188965,-5.530889151840926,-4.559906662305196,-4.613396782535172
2,265,OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,c1ccc(C(Cn2cncn2)c2ccccc2)cc1,-3.369999885559082,-2.7501582053095244,-3.1866981983184814,-3.681126594543457,-3.6810951232910156,-3.0457346439361572,-3.1866981983184814,-3.1394852328384975,-4.0311899909873805,-3.669738872435672
2,270,CCSC(=O)N(CC)C1CCCCC1 ,C1CCCCC1,-3.4000000953674316,-2.7501582053095244,-3.4106481075286865,-3.126436471939087,-3.0864672660827637,-3.7275729179382324,-3.4106481075286865,-3.8593043880176214,-3.8875033605098723,-3.7691583627752374
2,288,CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-5.1529998779296875,-2.7501582053095244,-3.7273433208465576,-3.7603840827941895,-3.7034692764282227,-3.615013360977173,-3.7273433208465576,-4.0639742591760655,-3.7790766660372417,-3.9046564590022825
2,289,Cc1ccc2c(ccc3ccccc32)c1,c1ccc2c(c1)ccc1ccccc12,-5.840000152587891,-2.7501582053095244,-6.100162506103516,-6.3291730880737305,-4.9684977531433105,-5.997342109680176,-6.100162506103516,-5.8507098058875915,-6.342933327356974,-6.434323118111893
2,297,Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-9.15999984741211,-2.7501582053095244,-8.875207901000977,-9.507210731506348,-7.230239391326904,-8.86478042602539,-8.875207901000977,-8.0483547955987,-7.013393312295278,-7.5311884231749335
2,300,CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-3.3239998817443848,-2.7501582053095244,-3.185786724090576,-3.360093593597412,-3.5464539527893066,-3.073413610458374,-3.185786724090576,-3.680229931134237,-3.454759992758433,-3.1221379260908075
2,304,ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,C1CCCCC1,-4.639999866485596,-2.7501582053095244,-5.174076557159424,-4.066102504730225,-3.9383480548858643,-4.672484397888184,-5.174076557159424,-4.237000151909301,-4.603439703702926,-4.239529365683109
2,312,C/C1CCC(\C)CC1,C1CCCCC1,-4.46999979019165,-2.7501582053095244,-3.917311668395996,-3.7830758094787598,-2.8835349082946777,-4.336058139801025,-3.917311668395996,-3.8006453052818845,-4.089100064436595,-3.9765117170518955
2,313,c1cnc2c(c1)ccc3ncccc23,c1cnc2c(c1)ccc1ncccc12,-2.680000066757202,-2.7501582053095244,-2.42636775970459,-2.4809231758117676,-3.533088207244873,-2.4086899757385254,-2.42636775970459,-3.1049808975466124,-3.1558199954032897,-3.1659835163920618
2,317,O=c1cc[nH]c(=O)[nH]1 ,O=c1cc[nH]c(=O)[nH]1,-1.4880000352859497,-2.7501582053095244,-2.424391508102417,-1.9358391761779785,-0.9864675998687744,-2.262901782989502,-2.424391508102417,-0.5603246710726157,-0.18575333702688415,0.22574485154591378
2,319,Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.210000038146973,-2.7501582053095244,-7.002521514892578,-7.580563068389893,-5.79255485534668,-6.962179660797119,-7.002521514892578,-7.356485763754408,-6.720220011075337,-7.481106082363242
2,322,O=C(Nc1ccccc1)Nc2ccccc2,O=C(Nc1ccccc1)Nc1ccccc1,-3.1500000953674316,-2.7501582053095244,-3.277801036834717,-3.3792004585266113,-3.0965774059295654,-3.465670585632324,-3.277801036834717,-3.4798800834993404,-3.6642066888014475,-3.367339839274407
2,324,Clc1ccc(cc1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.289999961853027,-2.7501582053095244,-5.784741401672363,-6.323265075683594,-4.910951614379883,-5.783764839172363,-5.784741401672363,-6.324544641516569,-6.3701433753967285,-6.618327293469912
2,336,o1c2ccccc2c3ccccc13,c1ccc2c(c1)oc1ccccc12,-4.599999904632568,-2.7501582053095244,-3.485757350921631,-3.5019421577453613,-3.6145408153533936,-3.864811897277832,-3.485757350921631,-4.245835087166926,-4.0250266822179155,-4.134375536733746
2,341,OCC1OC(O)C(O)C(O)C1O,C1CCOCC1,0.7400000095367432,-2.7501582053095244,0.20563769340515137,0.08362340927124023,0.08332443237304688,0.07726836204528809,0.20563769340515137,-0.692963936398117,-0.9225161188455918,-0.6212084144573387
2,363,C1CCC=CC1,C1=CCCCC1,-2.5899999141693115,-2.7501582053095244,-2.4416120052337646,-2.557997703552246,-1.217079997062683,-2.7065606117248535,-2.4416120052337646,-2.500363852975555,-2.53866667230924,-2.3475684640055454
2,370,CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,O=C1NCCN1c1nncs1,-1.8769999742507935,-2.7501582053095244,-2.2272958755493164,-3.1693127155303955,-2.4203968048095703,-2.61381459236145,-2.2272958755493164,-3.19302702175783,-2.4568272456485363,-2.8413310854866283
2,386,Nc1nccs1 ,c1cscn1,-0.36000001430511475,-2.7501582053095244,-0.6265215873718262,-1.6736150979995728,-0.8341163396835327,-0.8608609437942505,-0.6265215873718262,-0.20233775176800073,0.12512332831819853,0.23360281173872408
2,394,CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,O=C(NCc1ccccc1)Nc1ccccc1,-3.3499999046325684,-2.7501582053095244,-3.9874446392059326,-4.160009384155273,-4.308549880981445,-4.007174491882324,-3.9874446392059326,-4.434277547381912,-4.3088988778326245,-4.34082888671915
2,397,Clc1ccc(cc1Cl)c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-6.389999866485596,-2.7501582053095244,-5.29755163192749,-5.874988079071045,-4.533695697784424,-5.244128227233887,-5.29755163192749,-5.676915932152825,-5.813086725076039,-5.205726411062373
2,400,CC1=C(SCCO1)C(=O)Nc2ccccc2,O=C(Nc1ccccc1)C1=COCCS1,-3.140000104904175,-2.7501582053095244,-2.5046796798706055,-2.9676504135131836,-2.0340352058410645,-2.4828333854675293,-2.5046796798706055,-3.1826803352187927,-2.8409133162349463,-3.1296785564963
2,411,CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,O=C1CC(=O)NC(=S)N1,-3.359999895095825,-2.7501582053095244,-3.612506628036499,-3.9761343002319336,-4.2629804611206055,-3.5524344444274902,-3.612506628036499,-2.1441861764999732,-2.7670294624434577,-2.705299014974248
2,415,C1CCOC1,C1CCOC1,0.49000000953674316,-2.7501582053095244,-0.7414381504058838,-0.5275828838348389,-0.6811668872833252,-0.7543627023696899,-0.7414381504058838,-0.5418560618197166,-0.10428000188743075,0.002483685500719902
2,417,Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.28000020980835,-2.7501582053095244,-6.253400802612305,-6.794271945953369,-5.3878984451293945,-6.1827073097229,-6.253400802612305,-6.890816011082878,-6.768383339246114,-7.058350746296146
2,418,CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.809999942779541,-2.7501582053095244,-4.337607383728027,-4.709001541137695,-5.030836582183838,-4.798849105834961,-4.337607383728027,-4.839821413120676,-4.496405670404434,-4.60110583576406
2,427,C1SC(=S)NC1(=O),O=C1CSC(=S)N1,-1.7699999809265137,-2.7501582053095244,-1.433579444885254,-2.1847498416900635,-1.2966073751449585,-1.3198070526123047,-1.433579444885254,-0.14501374630853725,-0.7317916694283485,-0.1493746304887212
2,429,ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,O=C1C2C3C4CC5C3C1C5C42,-5.258999824523926,-2.7501582053095244,-6.023452281951904,-6.089091777801514,-6.725616455078125,-5.595011234283447,-6.023452281951904,-6.887504302494635,-5.931923337777456,-5.427016606572448
2,431,C1CCCCC1,C1CCCCC1,-3.0999999046325684,-2.7501582053095244,-2.858797311782837,-2.758779287338257,-2.0599894523620605,-3.0070600509643555,-2.858797311782837,-3.041234095508189,-3.126910019715627,-3.179994941789107
2,434,CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,O=C1CCC2c3ccc4ccccc4c3CCC12,-5.239999771118164,-2.7501582053095244,-4.293725967407227,-4.717294216156006,-5.063873291015625,-4.945362091064453,-4.293725967407227,-4.84955275946564,-4.637000024318695,-5.20462514490092
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,-2.7501582053095244,-7.177196979522705,-7.163294792175293,-4.855647563934326,-6.935909748077393,-7.177196979522705,-6.418288623427715,-6.087643290360768,-5.9333505144729175
2,497,c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,-8.489999771118164,-2.7501582053095244,-7.882206439971924,-8.663276672363281,-6.295391082763672,-8.139991760253906,-7.882206439971924,-8.129713870350622,-8.279879895846049,-8.242905944935675
2,499,C1Cc2cccc3cccc1c23,c1cc2c3c(cccc3c1)CC2,-4.630000114440918,-2.7501582053095244,-4.554764747619629,-5.1479082107543945,-3.917478084564209,-4.781303405761719,-4.554764747619629,-3.9758623335229846,-3.947696663935979,-4.065679269554763
2,500,CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-6.340000152587891,-2.7501582053095244,-5.0384955406188965,-5.142564296722412,-5.271154880523682,-5.362115383148193,-5.0384955406188965,-5.530889151840926,-4.559906662305196,-4.613396782535172
2,502,Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,O=c1[nH]c(=O)n(-c2ccccc2)o1,-2.819999933242798,-2.7501582053095244,-3.7173867225646973,-4.173966407775879,-3.6677663326263428,-3.706550121307373,-3.7173867225646973,-2.9123849152474026,-3.099890010903279,-3.5798023613540884
2,503,Oc1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-3.4800000190734863,-2.7501582053095244,-2.478663444519043,-3.1197617053985596,-3.163968563079834,-2.9810945987701416,-2.478663444519043,-3.043760939279041,-2.94489333152771,-3.148604659382911
2,507,COc1ncnc2nccnc12 ,c1cnc2ncncc2n1,-1.1100000143051147,-2.7501582053095244,-1.3251490592956543,-1.6325178146362305,-1.253875732421875,-1.7016183137893677,-1.3251490592956543,-1.3949547728744154,-1.7226077848020942,-1.798309004625538
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,-2.7501582053095244,-3.319052219390869,-3.360839366912842,-2.3901827335357666,-3.2597310543060303,-3.319052219390869,-0.9550780395215899,-2.996680010308822,-2.1835279748467267
2,512,Cc1c[nH]c2ccccc12 ,c1ccc2[nH]ccc2c1,-2.4200000762939453,-2.7501582053095244,-2.9132847785949707,-3.433065414428711,-2.8491604328155518,-2.755762815475464,-2.9132847785949707,-2.4465770650004988,-2.377989994287491,-1.9632276267253201
2,513,COc2ncc1nccnc1n2,c1cnc2ncncc2n1,-1.1100000143051147,-2.7501582053095244,-1.650659203529358,-1.678932785987854,-1.2533950805664062,-2.1347298622131348,-1.650659203529358,-1.394954772874529,-1.741042235031103,-1.798309004625538
2,515,C1N(C(=O)NCC(C)C)C(=O)NC1,O=C1NCCN1,-2.1500000953674316,-2.7501582053095244,-1.5865520238876343,-1.5501126050949097,-1.904534935951233,-1.4516884088516235,-1.5865520238876343,-1.4928942282184483,-1.8218907973162004,-1.9887950954794626
2,517,CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.699999809265137,-2.7501582053095244,-4.067524433135986,-4.096697807312012,-3.246119499206543,-3.8230013847351074,-4.067524433135986,-4.31456456259855,-4.347683304945628,-4.212995033974025
2,518,CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,O=S(Nc1ccno1)c1ccccc1,-3.5899999141693115,-2.7501582053095244,-2.664677143096924,-3.1495237350463867,-3.289008617401123,-2.4055705070495605,-2.664677143096924,-3.4864081743934907,-2.9455499867598216,-3.068921779744657
2,531,C1c2ccccc2c3ccccc13,c1ccc2c(c1)Cc1ccccc1-2,-5.0,-2.7501582053095244,-4.484256267547607,-5.341060161590576,-3.8615221977233887,-4.8780670166015625,-4.484256267547607,-4.403238670997483,-4.069039981762568,-4.49194754221151
2,532,CC1CCCCC1,C1CCCCC1,-3.8499999046325684,-2.7501582053095244,-3.4013965129852295,-3.29256010055542,-2.471081018447876,-3.751826763153076,-3.4013965129852295,-3.4216431847788815,-3.54840002377828,-3.6891801549862926
2,535,CC1CCCO1,C1CCOC1,0.10999999940395355,-2.7501582053095244,-1.044547438621521,-0.8511143922805786,-0.8669085502624512,-1.1324143409729004,-1.044547438621521,-1.0419501255811756,-0.45657333493232727,-0.26016841044872735
2,547,Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.570000171661377,-2.7501582053095244,-6.454713344573975,-7.011648178100586,-5.252413749694824,-6.543989181518555,-6.454713344573975,-6.890816011082878,-6.765536649227142,-7.058350746296146
2,551,Cc2ncc1nccnc1n2,c1cnc2ncncc2n1,-0.11999999731779099,-2.7501582053095244,-1.0806993246078491,-1.2409006357192993,-1.3993481397628784,-1.5411796569824219,-1.0806993246078491,-1.2968463354688584,-1.6682005665792774,-1.8321182605823851
2,552,CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,C1=C2CCC3C4CCCC4CCC3C2Cc2cnoc21,-5.506999969482422,-2.7501582053095244,-5.296236038208008,-4.495598793029785,-4.898582458496094,-5.420214653015137,-5.296236038208008,-4.900919370940871,-5.138522219392988,-5.18286770991221
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,-2.7501582053095244,-5.01942253112793,-4.396068572998047,-6.067361831665039,-5.226388931274414,-5.01942253112793,-5.839298346990068,-3.8556955554770926,-4.44794914882312
2,559,Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.800000190734863,-2.7501582053095244,-6.969489097595215,-7.5380539894104,-5.788740158081055,-6.972940921783447,-6.969489097595215,-7.356485763754863,-6.737356645266215,-7.481106082363242
2,560,Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-8.010000228881836,-2.7501582053095244,-7.510950565338135,-8.093976974487305,-6.303300857543945,-7.424665451049805,-7.510950565338135,-7.708138287593757,-6.809993320306142,-7.2475115991405366
2,568,Nc1ccc(cc1)c2ccc(N)cc2,c1ccc(-c2ccccc2)cc1,-2.700000047683716,-2.7501582053095244,-2.9774367809295654,-3.216784715652466,-3.354764461517334,-3.1128246784210205,-2.9774367809295654,-2.6828220162397987,-2.986069988409678,-3.0199379741886307
2,570,CCCCc1c(C)nc(NCC)[nH]c1=O,O=c1ccnc[nH]1,-3.0280001163482666,-2.7501582053095244,-3.3272604942321777,-3.3808703422546387,-3.5721592903137207,-3.058032989501953,-3.3272604942321777,-2.4739788699433536,-2.8212506609881918,-2.309418044774554
2,579,c1ccc(cc1)c2ccc(cc2)c3ccccc3,c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,-7.110000133514404,-2.7501582053095244,-5.734253883361816,-6.5495195388793945,-4.978839874267578,-5.768301010131836,-5.734253883361816,-6.572808409485974,-7.0787367296218875,-6.998332684882136
2,585,Nc1c(C)c[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.4579999446868896,-2.7501582053095244,-2.1884043216705322,-2.0958495140075684,-1.1942150592803955,-1.7078769207000732,-2.1884043216705322,-0.895858070999056,-0.8393466684967279,-0.6845635726316388
2,586,Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-2.7501582053095244,-6.9338202476501465,-7.619612216949463,-5.957635879516602,-6.856699466705322,-6.9338202476501465,-7.356485763754181,-6.784386661847432,-7.481106082363242
2,603,Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-11.600000381469727,-2.7501582053095244,-9.830814361572266,-10.536270141601562,-8.157336235046387,-9.985605239868164,-9.830814361572266,-7.93434933212089,-7.076649965445201,-7.722359728672338
2,604,COc2c1occc1cc3ccc(=O)oc23 ,O=c1ccc2cc3ccoc3cc2o1,-3.6640000343322754,-2.7501582053095244,-3.3042478561401367,-3.4279799461364746,-3.0346341133117676,-2.9185566902160645,-3.3042478561401367,-2.76993903821098,-3.004986649552981,-2.571979397287811
2,610,CC2=CC(=O)c1ccccc1C2=O ,O=C1C=CC(=O)c2ccccc21,-3.0299999713897705,-2.7501582053095244,-2.345926284790039,-2.7864058017730713,-2.1050336360931396,-2.89066219329834,-2.345926284790039,-2.3824913766861915,-2.505306652188301,-2.6122186299174546
2,611,c1ccc2c(c1)ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.260000228881836,-2.7501582053095244,-5.479855537414551,-5.77994966506958,-4.629770278930664,-5.438148498535156,-5.479855537414551,-5.3779279446902155,-5.482913320064545,-5.935885736218844
2,623,Nc3cc2c1ccccc1ccc2c4ccccc34 ,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.199999809265137,-2.7501582053095244,-6.448951721191406,-6.621849060058594,-5.922718048095703,-6.582597732543945,-6.448951721191406,-5.824785812325617,-6.001786700884501,-5.988868809473828
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,-2.7501582053095244,-5.119682312011719,-4.685423851013184,-6.322617530822754,-5.488624572753906,-5.119682312011719,-6.165451922240024,-4.351606653531392,-4.436638714968556
2,647,Cc1cc(=O)[nH]c(=S)[nH]1,O=c1cc[nH]c(=S)[nH]1,-2.436000108718872,-2.7501582053095244,-2.7600419521331787,-3.1495871543884277,-2.047881841659546,-2.763854742050171,-2.7600419521331787,-0.8871214617294658,-1.6391166671241324,-1.3368169935625167
2,656,FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,O=C1CCCN1c1ccccc1,-4.046999931335449,-2.7501582053095244,-4.882589340209961,-5.030364036560059,-4.008656978607178,-4.970968723297119,-4.882589340209961,-4.958319918317544,-4.553631696303685,-4.6047408667850265
2,661,Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.920000076293945,-2.7501582053095244,-8.129436492919922,-8.755294799804688,-6.715038299560547,-8.235072135925293,-8.129436492919922,-7.938841930902429,-6.890519979000092,-7.607358581365751
2,668,Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-7.679999828338623,-2.7501582053095244,-7.678178310394287,-8.287569046020508,-6.237889289855957,-7.672976493835449,-7.678178310394287,-7.708138287593757,-6.855239988168081,-7.2475115991405366
2,669,Nc1cc[nH]c(=O)n1 ,O=c1nccc[nH]1,-1.1549999713897705,-2.7501582053095244,-2.1071553230285645,-2.076984405517578,-0.9301388263702393,-1.6711281538009644,-2.1071553230285645,-0.6304626067937722,-0.0961800042912364,-0.47631325645665623
2,685,Cc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.8539999723434448,-2.7501582053095244,-1.2070982456207275,-1.0892359018325806,-1.4638386964797974,-1.2464922666549683,-1.2070982456207275,-1.29684633546883,-1.6056772241089492,-1.8321182605823851
2,696,COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.159999847412109,-2.7501582053095244,-4.103477478027344,-4.105370998382568,-3.0051777362823486,-4.112257480621338,-4.103477478027344,-4.26852568258059,-4.2892188844415875,-4.2019316768470425
2,710,CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.2699999809265137,-2.7501582053095244,-3.3505756855010986,-4.049623012542725,-4.053082466125488,-3.677058458328247,-3.3505756855010986,-4.238726013203136,-4.006069997946422,-3.881805867920326
2,719,O=c1[nH]cnc2[nH]ncc12 ,O=c1[nH]cnc2[nH]ncc12,-2.2660000324249268,-2.7501582053095244,-1.9636707305908203,-1.171764612197876,-1.3989143371582031,-1.552789568901062,-1.9636707305908203,-2.0143893165421805,-1.6440266695121923,-2.2206030026190953
2,723,CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2ccccc2Nc2ncccc21,-4.870999813079834,-2.7501582053095244,-3.7547361850738525,-3.819586753845215,-4.165745735168457,-3.702094078063965,-3.7547361850738525,-4.117636165163448,-3.8708600052197775,-3.5581812197986857
2,724,O=C1NC(=O)c2ccccc12 ,O=C1NC(=O)c2ccccc21,-2.609999895095825,-2.7501582053095244,-1.8228896856307983,-2.2754344940185547,-1.9273748397827148,-2.2854714393615723,-1.8228896856307983,-1.2146657185238627,-1.767786668141683,-2.6086562800461754
2,727,Cn1ccc(=O)[nH]c1=O,O=c1cc[nH]c(=O)[nH]1,-0.8069999814033508,-2.7501582053095244,-1.6390293836593628,-1.6623164415359497,-1.14041268825531,-1.7451205253601074,-1.6390293836593628,-0.27062324879583066,-0.8379566686352095,-0.2627854512788955
2,728,CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,O=C1CC(=O)N(c2ccccc2)N1c1ccccc1,-3.7300000190734863,-2.7501582053095244,-3.709987163543701,-4.037728786468506,-4.983438491821289,-4.023898124694824,-3.709987163543701,-4.785340242626619,-4.581983336607615,-4.868914890249391
2,729,Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-6.46999979019165,-2.7501582053095244,-6.367363929748535,-6.923734188079834,-5.316718101501465,-6.363678932189941,-6.367363929748535,-6.890816011082864,-6.749266677697499,-7.058350746296146
2,730,CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,O=C1NCNc2ccccc21,-3.2899999618530273,-2.7501582053095244,-3.409273862838745,-3.683849811553955,-4.261636734008789,-3.503109931945801,-3.409273862838745,-3.3727288729889313,-2.7497122428152294,-2.1133863340581933
2,736,c1cccc2c3c(C)cc4ccccc4c3ccc12,c1ccc2c(c1)ccc1c3ccccc3ccc21,-6.590000152587891,-2.7501582053095244,-7.453925609588623,-7.737268924713135,-6.1011457443237305,-7.356323719024658,-7.453925609588623,-7.593191061746952,-7.786193324724834,-8.219975084763833
2,739,Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,O=c1cc[nH]c(=O)[nH]1,-2.4839999675750732,-2.7501582053095244,-2.915637969970703,-3.470264196395874,-3.4990482330322266,-3.3594155311584473,-2.915637969970703,-2.2967477950045936,-2.412912799007156,-2.156777242053716
2,753,C/C1CCCCC1\C,C1CCCCC1,-4.300000190734863,-2.7501582053095244,-3.890592336654663,-3.764598846435547,-2.887558698654175,-4.319308280944824,-3.890592336654663,-3.8006453052814297,-4.061033389965693,-3.9765117170518955
2,760,c1cC2C(=O)NC(=O)C2cc1,O=C1NC(=O)C2C=CC=CC12,-2.931999921798706,-2.7501582053095244,-1.7025333642959595,-2.1535940170288086,-0.7830082178115845,-1.602068543434143,-1.7025333642959595,-0.7966646981678185,-1.60476333450526,-1.7566835856393626
2,765,c1ccc2c(c1)cnc3ccccc23 ,c1ccc2c(c1)cnc1ccccc12,-2.7799999713897705,-2.7501582053095244,-3.490027904510498,-3.3307390213012695,-4.110638618469238,-3.83565616607666,-3.490027904510498,-4.096795373263463,-4.157613341808319,-4.248874822929195
2,774,Sc1nccc(=O)[nH]1 ,O=c1ccnc[nH]1,-2.2730000019073486,-2.7501582053095244,-1.6243184804916382,-1.4665533304214478,-1.4028689861297607,-1.5600612163543701,-1.6243184804916382,-0.3035968966003413,-0.6204849996045232,-0.4636765675636937
2,776,CC1=CCCCC1,C1=CCCCC1,-3.2699999809265137,-2.7501582053095244,-2.7595322132110596,-2.6751503944396973,-1.3654264211654663,-2.8667361736297607,-2.7595322132110596,-3.1005684446683635,-3.2936000204086304,-3.186111044613747
2,780,c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,c1ccc2c3c(ccc2c1)-c1cccc2cccc-3c12,-8.0,-2.7501582053095244,-7.598853588104248,-8.321561813354492,-6.302920341491699,-7.889524936676025,-7.598853588104248,-8.129713870350622,-8.219243199030558,-8.242905944935675
2,797,CC2(C)C1CCC(C)(C1)C2=O,O=C1CC2CCC1C2,-1.850000023841858,-2.7501582053095244,-2.892448902130127,-2.7139029502868652,-2.7527577877044678,-3.0913760662078857,-2.892448902130127,-2.71692296005307,-2.2671699915329615,-2.182006939299441
2,798,COc2cnc1cncnc1n2,c1cnc2ncncc2n1,-0.9100000262260437,-2.7501582053095244,-1.9147624969482422,-1.6907458305358887,-1.253499984741211,-1.8779399394989014,-1.9147624969482422,-1.394954772874529,-1.6421622262615712,-1.798309004625538
2,808,CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2cccnc2Nc2ncccc21,-4.633999824523926,-2.7501582053095244,-3.3272852897644043,-3.799030303955078,-3.925279140472412,-3.1019976139068604,-3.3272852897644043,-3.720509513710356,-3.593219987154007,-2.95795460876822
2,810,C1CCOCC1,C1CCOCC1,-0.029999999329447746,-2.7501582053095244,-1.1280570030212402,-0.9675561189651489,-0.9131748676300049,-1.1536662578582764,-1.1280570030212402,-1.0437009631436442,-0.476273333504796,-0.26016841044872735
2,812,c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,O=c1ccc2ccccc2o1,-4.314000129699707,-2.7501582053095244,-4.194025993347168,-4.242082595825195,-3.424055576324463,-4.589729309082031,-4.194025993347168,-3.7887144178396017,-4.008316688338915,-3.7479430900021695
2,824,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.420000076293945,-2.7501582053095244,-7.572770118713379,-8.214666366577148,-6.178979873657227,-7.628259181976318,-7.572770118713379,-7.708138287593757,-6.809986650149027,-7.2475115991405366
2,832,CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,O=C1CNC(=O)N1c1ccccc1,-4.375999927520752,-2.7501582053095244,-3.940929889678955,-4.471907138824463,-4.201388359069824,-4.345227241516113,-3.940929889678955,-4.808457024634238,-3.997473345597585,-3.9514740119560066
2,849,CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,O=c1ccc2ccccc2o1,-5.381999969482422,-2.7501582053095244,-5.486795425415039,-5.667210578918457,-5.410855293273926,-5.792941570281982,-5.486795425415039,-5.5617796747670685,-5.631790008544922,-5.838177564149186
2,850,Cc1c(C)c2c3ccccc3ccc2c4ccccc14,c1ccc2c(c1)ccc1c3ccccc3ccc21,-7.010000228881836,-2.7501582053095244,-7.736540794372559,-7.852607250213623,-6.31225061416626,-7.649304389953613,-7.736540794372559,-7.923652770559089,-7.951836579640706,-8.174165060914481
2,861,NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,O=S1(=O)NC(Cc2ccccc2)Nc2ccccc21,-3.5899999141693115,-2.7501582053095244,-5.295124530792236,-5.00939416885376,-5.412898063659668,-4.973066329956055,-5.295124530792236,-3.567191621000079,-3.702094750780435,-4.020924468021863
2,862,Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.820000171661377,-2.7501582053095244,-7.737791061401367,-8.377073287963867,-6.318383693695068,-7.638108730316162,-7.737791061401367,-7.708138287593657,-6.890236658255259,-7.2475115991405366
2,870,c1ccc(cc1)c2ccccc2,c1ccc(-c2ccccc2)cc1,-4.34499979019165,-2.7501582053095244,-3.811716079711914,-4.233981609344482,-3.2703747749328613,-3.9582624435424805,-3.811716079711914,-4.237030362781768,-4.0181033058961235,-4.356442953344625
2,871,Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.710000038146973,-2.7501582053095244,-7.549628257751465,-8.23801326751709,-6.086806774139404,-7.7886271476745605,-7.549628257751465,-7.708138287593785,-6.866919982433319,-7.2475115991405366
2,875,OCC1OC(O)(CO)C(O)C1O,C1CCOC1,0.6399999856948853,-2.7501582053095244,0.48195457458496094,0.08754777908325195,0.12047004699707031,0.358814001083374,0.48195457458496094,-0.4661360873594962,-1.125003456518054,-0.6663437970049635
2,879,Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,c1ccc(-c2ccccc2)cc1,-8.9399995803833,-2.7501582053095244,-8.154830932617188,-8.800439834594727,-6.700777530670166,-8.231480598449707,-8.154830932617188,-7.938841930902429,-6.9288633131980895,-7.607358581365751
2,888,NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,O=S1(=O)NC=Nc2ccccc21,-3.049999952316284,-2.7501582053095244,-3.3468403816223145,-3.0097553730010986,-3.883193016052246,-3.3931968212127686,-3.3468403816223145,-3.165698116564757,-2.5385389033514594,-2.946738249524345
2,907,Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.25,-2.7501582053095244,-5.90420389175415,-6.458688259124756,-4.814615726470947,-5.963057518005371,-5.90420389175415,-6.324544641516569,-6.37588002204895,-6.618327293469912
2,908,Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-2.7501582053095244,-7.651802062988281,-8.244377136230469,-6.25221586227417,-7.674365997314453,-7.651802062988281,-7.708138287593757,-6.803819987773895,-7.2475115991405366
2,911,Clc1cccc(Cl)c1c2ccccc2 ,c1ccc(-c2ccccc2)cc1,-5.210000038146973,-2.7501582053095244,-5.058442115783691,-5.569737911224365,-4.400115966796875,-5.021784782409668,-5.058442115783691,-5.676915932152939,-5.800543404420217,-5.205726411062373
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,-2.7501582053095244,-4.095086574554443,-4.205718040466309,-3.551623821258545,-4.297963619232178,-4.095086574554443,-4.140696259636629,-4.117363341649374,-4.439142012670281
2,920,CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,O=C1CCC2C(CCC3C4CCCC4CCC23)C1,-4.743000030517578,-2.7501582053095244,-4.119158744812012,-4.3089752197265625,-5.046080589294434,-4.565203666687012,-4.119158744812012,-4.301880696318863,-4.352057395961549,-4.268274998906738
2,927,Nc1nc(=O)[nH]cc1F,O=c1nccc[nH]1,-0.972000002861023,-2.7501582053095244,-2.5171875953674316,-2.6552770137786865,-1.0132032632827759,-2.1136765480041504,-2.5171875953674316,-1.0669175813891503,-0.7108000034838915,-0.8355817904001962
2,932,c2cnc1ncncc1n2,c1cnc2ncncc2n1,0.019999999552965164,-2.7501582053095244,-0.7675838470458984,-1.0119856595993042,-1.2458908557891846,-1.127492904663086,-0.7675838470458984,-1.0063606324808507,-1.3749111176778872,-1.9148852486856982
2,943,c2ccc1[nH]ccc1c2,c1ccc2[nH]ccc2c1,-1.5199999809265137,-2.7501582053095244,-2.52030348777771,-3.030973196029663,-2.5016443729400635,-2.4530069828033447,-2.52030348777771,-1.9448353538497987,-1.7774999915622174,-1.5233867260909677
2,944,CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,O=C1C=C2CCC3C4CCC(=O)C4CCC3C2CC1,-3.690000057220459,-2.7501582053095244,-4.082304000854492,-4.28032112121582,-4.4015326499938965,-4.6089348793029785,-4.082304000854492,-4.5244551007745475,-4.5477521058983275,-4.802859350965027
2,947,CCC1CCCCC1,C1CCCCC1,-4.25,-2.7501582053095244,-3.8934953212738037,-3.8569579124450684,-3.0237038135528564,-4.236431121826172,-3.8934953212738037,-4.062069899451204,-4.265200068155925,-4.331431285018765
2,962,Clc1ccc(cc1)c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-6.139999866485596,-2.7501582053095244,-5.71519136428833,-6.280093669891357,-4.813925743103027,-5.717453956604004,-5.71519136428833,-6.324544641516171,-6.357310044765472,-6.618327293469912
2,964,Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,c1ccc(Oc2ccccc2)cc1,-4.460000038146973,-2.7501582053095244,-4.704846382141113,-4.471548080444336,-4.567584991455078,-4.428798198699951,-4.704846382141113,-5.135097208958344,-5.509927786456214,-5.7983648169824
2,970,Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,c1ccc(-c2ccccc2)cc1,-7.389999866485596,-2.7501582053095244,-6.131882667541504,-6.751989364624023,-5.239986419677734,-6.10209846496582,-6.131882667541504,-6.8908160110833325,-6.764600009918213,-7.058350746296146
2,976,CC12CCC(CC1)C(C)(C)O2,C1CC2CCC1CO2,-1.7400000095367432,-2.7501582053095244,-2.5042459964752197,-2.943423271179199,-2.34092378616333,-3.340756416320801,-2.5042459964752197,-3.289317505648187,-2.71059334029754,-3.037617106619301
2,981,O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,-2.6760001182556152,-2.7501582053095244,-2.2244246006011963,-3.1646244525909424,-2.568857431411743,-2.7209393978118896,-2.2244246006011963,-2.7747765632723134,-2.604448916332589,-2.7397002545820865
2,984,O=C2NC(=O)C1(CCCC1)C(=O)N2,O=C1NC(=O)C2(CCCC2)C(=O)N1,-2.3489999771118164,-2.7501582053095244,-1.867197036743164,-1.9922981262207031,-1.6389307975769043,-1.9536914825439453,-1.867197036743164,-1.9600338370242998,-1.80594289904005,-2.237162280305316
2,1004,c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,-7.800000190734863,-2.7501582053095244,-8.047901153564453,-8.397394180297852,-6.672955513000488,-8.128235816955566,-8.047901153564453,-8.231656024677116,-8.352909984588623,-8.412857170547063
2,1015,C1c2ccccc2c3ccc4ccccc4c13,c1ccc2c(c1)Cc1c-2ccc2ccccc12,-6.679999828338623,-2.7501582053095244,-6.2022199630737305,-6.923525333404541,-5.2778401374816895,-6.433472633361816,-6.2022199630737305,-6.34398529847107,-6.547386724948883,-6.6871529082281205
2,1018,ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,O=C1C=CC(=O)c2ccccc21,-5.03000020980835,-2.7501582053095244,-4.095985412597656,-4.355498313903809,-4.510829448699951,-4.1959428787231445,-4.095985412597656,-4.494028028444008,-3.8261266736189525,-3.925920615374183
2,1021,CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,c1ccc(Oc2ccccc2)cc1,-4.889999866485596,-2.7501582053095244,-4.468413829803467,-4.530780792236328,-3.731041669845581,-4.460144996643066,-4.468413829803467,-4.763900358695368,-4.646001130210029,-4.348902261583828
2,1022,N(=Nc1ccccc1)c2ccccc2,c1ccc(N=Nc2ccccc2)cc1,-4.449999809265137,-2.7501582053095244,-3.299797534942627,-3.6274466514587402,-2.771623373031616,-3.2736639976501465,-3.299797534942627,-4.457612258252157,-4.364943365255992,-4.514843642213581
2,1026,OC1C(O)C(O)C(O)C(O)C1O,C1CCCCC1,0.3499999940395355,-2.7501582053095244,0.1811695098876953,0.2046351432800293,-0.007802724838256836,-0.1788487434387207,0.1811695098876953,-0.9147198353385821,-0.7842833355820428,-1.092833034569054
2,1041,O(c1ccccc1)c2ccccc2,c1ccc(Oc2ccccc2)cc1,-3.9600000381469727,-2.7501582053095244,-3.4011058807373047,-3.425248146057129,-2.7477896213531494,-3.3369364738464355,-3.4011058807373047,-3.968933479352673,-3.9696033151944476,-3.930864623000992
2,1042,Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl ,c1ccc(-c2ccccc2)cc1,-8.5600004196167,-2.7501582053095244,-7.75142765045166,-8.355648040771484,-6.197212219238281,-7.746546268463135,-7.75142765045166,-7.708138287593757,-6.8395633204778035,-7.2475115991405366
2,1050,COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1,-0.7419999837875366,-2.7501582053095244,-2.2258758544921875,-1.867656946182251,-1.1207505464553833,-2.4649672508239746,-2.2258758544921875,0.5062464090120802,-3.1852250192655873,-3.244231958033994
2,1054,Cc1cccc2c1ccc3ccccc32,c1ccc2c(c1)ccc1ccccc12,-5.849999904632568,-2.7501582053095244,-5.906968116760254,-6.069599151611328,-4.960604190826416,-5.780174255371094,-5.906968116760254,-5.8507098058875915,-6.207319995562235,-6.434323118111893
2,1085,CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,O=C1NC(=O)c2ccccc21,-3.3499999046325684,-2.7501582053095244,-4.074885368347168,-4.142789840698242,-4.11981201171875,-4.432722091674805,-4.074885368347168,-4.025597617297054,-3.3160033122698467,-3.250898555292512
2,1095,Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,O=C1CC(c2ccccc2)Oc2ccccc21,-3.619999885559082,-2.7501582053095244,-2.4468445777893066,-2.435746908187866,-3.149353504180908,-2.3538460731506348,-2.4468445777893066,-3.2531720863972655,-3.397689991792043,-3.1522455676796746
2,1098,N(Nc1ccccc1)c2ccccc2 ,c1ccc(NNc2ccccc2)cc1,-2.9200000762939453,-2.7501582053095244,-2.1477794647216797,-2.131957769393921,-3.0123848915100098,-2.29787015914917,-2.1477794647216797,-2.6585066861554782,-3.4100999979178113,-3.266086131397201
2,1113,CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,O=C(Nc1ccccc1)C1=COCCS1(=O)=O,-2.2809998989105225,-2.7501582053095244,-2.4601175785064697,-2.374030113220215,-2.506202220916748,-2.678964853286743,-2.4601175785064697,-3.039872394077152,-2.2986600041016936,-2.8562899474925696
2,1116,COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,c1ccc(Sc2ccccc2)cc1,-6.236999988555908,-2.7501582053095244,-6.807774066925049,-7.233436107635498,-5.816985130310059,-6.44747257232666,-6.807774066925049,-7.140728309306313,-6.224056654771169,-6.636769711891767
2,1120,Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl ,c1ccc(-c2ccccc2)cc1,-7.659999847412109,-2.7501582053095244,-8.093587875366211,-8.729643821716309,-6.711415767669678,-8.116950988769531,-8.093587875366211,-7.938841930902429,-6.837069980303446,-7.607358581365751
3,1,Cc1occc1C(=O)Nc2ccccc2,O=C(Nc1ccccc1)c1ccoc1,-3.299999952316284,-2.858820754344979,-2.3717715740203857,-2.3717715740203857,-2.592360258102417,-2.3717715740203857,-2.295140266418457,-3.3213593864252022,-3.182116681536039,-3.0284662037690686
3,3,c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,c1ccc2c(c1)ccc1c2ccc2c3ccccc3ccc21,-7.869999885559082,-2.858820754344979,-8.332696914672852,-8.332696914672852,-7.947541236877441,-8.332696914672852,-7.975415229797363,-8.120069470768886,-7.86350000222524,-8.715683675040381
3,4,c1ccsc1,c1ccsc1,-1.3300000429153442,-2.858820754344979,-1.5095176696777344,-1.5095176696777344,-0.4507620334625244,-1.5095176696777344,-1.442083716392517,-1.2149473781066056,-1.440439994422098,-1.511589783335143
3,7,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,c1ccc2c(c1)CCC1C2CCC2CCCC21,-5.03000020980835,-2.858820754344979,-4.055997371673584,-4.055997371673584,-4.2720794677734375,-4.055997371673584,-3.984778881072998,-4.286766349877724,-4.136219985882441,-3.8782117566543945
3,8,ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,C1=CC2CC1C1C3CC(C4OC34)C21,-6.289999961853027,-2.858820754344979,-5.969138145446777,-5.969138145446777,-5.351261138916016,-5.969138145446777,-6.408519268035889,-5.781503849539793,-5.488323299090068,-5.320990802465678
3,11,Clc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.139999866485596,-2.858820754344979,-4.514114856719971,-4.514114856719971,-3.645503044128418,-4.514114856719971,-4.435784816741943,-4.279338551338662,-4.320403307278951,-4.226411488202956
3,13,CCC1(C(=O)NCNC1=O)c2ccccc2,O=C1NCNC(=O)C1c1ccccc1,-2.640000104904175,-2.858820754344979,-1.742266297340393,-1.742266297340393,-2.909623146057129,-1.742266297340393,-2.136289119720459,-2.3914816928999434,-2.000487213474181,-2.3713525333238104
3,21,O=c2[nH]c1CCCc1c(=O)n2C3CCCCC3,O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,-4.593999862670898,-2.858820754344979,-3.109844446182251,-3.109844446182251,-4.053103446960449,-3.109844446182251,-3.3099570274353027,-2.067216894707112,-2.6618616633613903,-2.430200978393247
3,26,Cn1c(=O)n(C)c2nc[nH]c2c1=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-1.3899999856948853,-2.858820754344979,-0.9484670162200928,-0.9484670162200928,-1.7506332397460938,-0.9484670162200928,-0.6351919174194336,-1.2871888786591024,-1.722673332511137,-1.1018591997521825
3,36,N(c1ccccc1)c2ccccc2,c1ccc(Nc2ccccc2)cc1,-3.503999948501587,-2.858820754344979,-3.611125946044922,-3.611125946044922,-3.7477505207061768,-3.611125946044922,-3.4189376831054688,-3.306863722445046,-3.7618699888388316,-3.6518768708511193
3,38,CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C,C1CCNCC1,-4.150000095367432,-2.858820754344979,-4.163451194763184,-4.163451194763184,-5.094207763671875,-4.163451194763184,-4.431836128234863,-3.9098053134350312,-4.762896650632222,-3.844872160099438
3,47,c1ccccc1n2ncc(N)c(Br)c2(=O),O=c1cccnn1-c1ccccc1,-3.127000093460083,-2.858820754344979,-2.434297800064087,-2.434297800064087,-3.6361448764801025,-2.434297800064087,-2.7831368446350098,-2.9894433242527727,-2.4421988681662414,-2.2306043971516485
3,49,c2c(C)cc1nc(C)ccc1c2 ,c1ccc2ncccc2c1,-1.940000057220459,-2.858820754344979,-3.266636848449707,-3.266636848449707,-3.2152020931243896,-3.266636848449707,-3.597686767578125,-3.382040877514294,-3.138267783158355,-2.897989569497872
3,57,Cc1ccc(C)c2ccccc12,c1ccc2ccccc2c1,-4.139999866485596,-2.858820754344979,-4.488049507141113,-4.488049507141113,-4.00245475769043,-4.488049507141113,-4.3854146003723145,-4.5052809389611355,-4.591773279507955,-4.693269503258981
3,65,OC4=C(C1CCC(CC1)c2ccc(Cl)cc2)C(=O)c3ccccc3C4=O,O=C1C=C(C2CCC(c3ccccc3)CC2)C(=O)c2ccccc21,-5.931000232696533,-2.858820754344979,-5.302367687225342,-5.302367687225342,-6.0534515380859375,-5.302367687225342,-5.619332313537598,-6.302168992312708,-5.989210037390391,-6.041657783869858
3,66,CCNc1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.059999942779541,-2.858820754344979,-1.3690435886383057,-1.3690435886383057,-2.999117136001587,-1.3690435886383057,-1.9685070514678955,-1.8113343061045084,-2.542399995212754,-1.23897762208017
3,70,O=C2CN(N=Cc1ccc(o1)N(=O)=O)C(=O)N2 ,O=C1CN(N=Cc2ccco2)C(=O)N1,-3.380000114440918,-2.858820754344979,-2.3185205459594727,-2.3185205459594727,-1.7490944862365723,-2.3185205459594727,-2.2828738689422607,-2.501953064831407,-2.238447774731451,-2.66110551396177
3,73,O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.36899995803833,-2.858820754344979,-2.68434739112854,-2.68434739112854,-3.2173449993133545,-2.68434739112854,-2.8472607135772705,-1.9584763124832087,-2.3120322148336307,-2.49404409942466
3,76,O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.886000156402588,-2.858820754344979,-4.245310306549072,-4.245310306549072,-5.734941005706787,-4.245310306549072,-4.324239253997803,-5.7072761904721165,-4.70674332578977,-4.82608232115206
3,94,Cc1cc(C)c2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-2.858820754344979,-4.67205810546875,-4.67205810546875,-4.036862850189209,-4.67205810546875,-4.624920845031738,-4.505280938961164,-4.704143284956614,-4.693269503258981
3,104,CCc1cccc2ccccc12,c1ccc2ccccc2c1,-4.170000076293945,-2.858820754344979,-4.607244491577148,-4.607244491577148,-4.3544464111328125,-4.607244491577148,-4.5459370613098145,-4.387525371666666,-4.5928299291928605,-4.5394384567818
3,111,Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-4.699999809265137,-2.858820754344979,-4.210813522338867,-4.210813522338867,-5.297321319580078,-4.210813522338867,-4.33765983581543,-5.112643503215706,-4.60989998737971,-5.43032510281695
3,115,Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-2.5230000019073486,-2.858820754344979,-0.9762585163116455,-0.9762585163116455,-1.766092300415039,-0.9762585163116455,-0.68099045753479,-1.2871888786591077,-1.6070833353325724,-1.1018591997521825
3,128,c1ccncc1,c1ccncc1,0.7599999904632568,-2.858820754344979,-0.5887496471405029,-0.5887496471405029,-0.8410658836364746,-0.5887496471405029,-0.8729023933410645,-0.38202271480747463,-0.06289999828363459,0.09104394136449365
3,130,Cc1ccncc1C,c1ccncc1,0.36000001430511475,-2.858820754344979,-1.3108106851577759,-1.3108106851577759,-1.40823495388031,-1.3108106851577759,-1.6278495788574219,-1.3855848267750601,-1.3545200094332297,-1.0497635384459578
3,137,O=C2NC(=O)C1(CC1)C(=O)N2 ,O=C1NC(=O)C2(CC2)C(=O)N1,-1.8860000371932983,-2.858820754344979,-1.7882721424102783,-1.7882721424102783,-0.9733247756958008,-1.7882721424102783,-1.800641655921936,-1.7486748408549522,-1.7905477679851984,-1.6187891659965372
3,139,Brc1cccc2ccccc12,c1ccc2ccccc2c1,-4.349999904632568,-2.858820754344979,-4.6499223709106445,-4.6499223709106445,-3.8546979427337646,-4.6499223709106445,-4.6490325927734375,-4.600198428959668,-4.580719973246256,-4.908809492353057
3,141,Cc1cccc(C)n1,c1ccncc1,0.44999998807907104,-2.858820754344979,-0.9717949628829956,-0.9717949628829956,-1.3063881397247314,-0.9717949628829956,-1.2257709503173828,-1.3855848267750974,-1.294726672967275,-1.0743796682381357
3,143,Nc1cccc2ccccc12,c1ccc2ccccc2c1,-1.9199999570846558,-2.858820754344979,-2.7293410301208496,-2.7293410301208496,-3.2927253246307373,-2.7293410301208496,-2.599215507507324,-2.5698264571699685,-2.559930016597112,-3.1623984491564046
3,156,Oc2ccc1CCCCc1c2 ,c1ccc2c(c1)CCCC2,-1.9900000095367432,-2.858820754344979,-2.129560947418213,-2.129560947418213,-2.5387330055236816,-2.129560947418213,-2.1813549995422363,-2.0593030725716135,-2.099133347074191,-2.096908029418349
3,167,O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.5229997634887695,-2.858820754344979,-4.65383243560791,-4.65383243560791,-6.27706241607666,-4.65383243560791,-4.859420299530029,-6.7159854959028795,-5.13422999938329,-5.395076509320278
3,174,CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,O=C1CC(CCC2CCCCC2=O)CC(=O)N1,-1.1299999952316284,-2.858820754344979,-2.811816453933716,-2.811816453933716,-3.057021141052246,-2.811816453933716,-2.8810720443725586,-2.4386919659799045,-2.4900677820709016,-2.338604483960118
3,175,O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-6.301000118255615,-2.858820754344979,-4.449466228485107,-4.449466228485107,-6.020559310913086,-4.449466228485107,-4.575484275817871,-6.271507016099864,-4.924980005423228,-5.03923517169521
3,176,CC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-1.059999942779541,-2.858820754344979,-2.164090394973755,-2.164090394973755,-1.9123661518096924,-2.164090394973755,-2.522019624710083,-2.2245396209691983,-2.221026669740677,-1.939260626787002
3,182,Cc1ccccc1n3c(C)nc2ccccc2c3=O,O=c1c2ccccc2ncn1-c1ccccc1,-2.924999952316284,-2.858820754344979,-3.7303617000579834,-3.7303617000579834,-4.36336612701416,-3.7303617000579834,-3.865598201751709,-3.7268056239202836,-3.8199333144227663,-4.084219204212797
3,186,c1ccnnc1,c1ccnnc1,1.100000023841858,-2.858820754344979,-0.3390054702758789,-0.3390054702758789,-0.41878557205200195,-0.3390054702758789,-0.812579870223999,0.2590558694595666,0.4826533440562586,0.7567327291449365
3,194,Oc1ccc2ccccc2c1,c1ccc2ccccc2c1,-2.2799999713897705,-2.858820754344979,-2.0408926010131836,-2.0408926010131836,-2.5817925930023193,-2.0408926010131836,-2.238656520843506,-2.573706287643055,-2.27755668759346,-2.5278540511706273
3,200,Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.0940001010894775,-2.858820754344979,-2.8007726669311523,-2.8007726669311523,-3.727264881134033,-2.8007726669311523,-2.8186309337615967,-2.9987422493199176,-3.0237722012110884,-3.3303836531340907
3,207,Oc2ccc1ncccc1c2 ,c1ccc2ncccc2c1,-2.1600000858306885,-2.858820754344979,-1.5772745609283447,-1.5772745609283447,-1.949742317199707,-1.5772745609283447,-1.8131510019302368,-2.183767602454517,-1.615509992701312,-2.236198092618143
3,216,Cc1cccnc1C,c1ccncc1,0.3799999952316284,-2.858820754344979,-1.097793459892273,-1.097793459892273,-1.3575329780578613,-1.097793459892273,-1.2587946653366089,-1.3855848267750868,-1.3584400064622362,-1.0743796682381357
3,217,CC(=C)C1CC=C(C)C(=O)C1,O=C1C=CCCC1,-2.059999942779541,-2.858820754344979,-2.723237991333008,-2.723237991333008,-1.9704797267913818,-2.723237991333008,-2.8426430225372314,-2.6115558828846845,-2.452770004471143,-2.410808404454329
3,222,c1c(Br)ccc2ccccc12 ,c1ccc2ccccc2c1,-4.400000095367432,-2.858820754344979,-4.803380966186523,-4.803380966186523,-3.8661365509033203,-4.803380966186523,-4.778943061828613,-4.6001984289596365,-4.678516641457875,-4.908809492353057
3,232,CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.159999847412109,-2.858820754344979,-3.8814754486083984,-3.8814754486083984,-4.494665145874023,-3.8814754486083984,-4.069460868835449,-3.90244854960304,-4.191066648165385,-4.092760379667316
3,235,CCNc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.8499999046325684,-2.858820754344979,-1.572645664215088,-1.572645664215088,-2.914360523223877,-1.572645664215088,-2.3673770427703857,-1.8145348375926877,-2.3704126744307583,-1.711347163486543
3,243,CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-4.046000003814697,-2.858820754344979,-3.304941415786743,-3.304941415786743,-4.679697036743164,-3.304941415786743,-4.033214092254639,-4.384077408696249,-4.213409998118878,-3.7899140652573675
3,245,CCN(CC)c1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-3.7850000858306885,-2.858820754344979,-2.261671304702759,-2.261671304702759,-3.435250997543335,-2.261671304702759,-3.0025277137756348,-2.1306068480318934,-2.9105055520269603,-2.2553555122716995
3,250,CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.619999885559082,-2.858820754344979,-2.7511355876922607,-2.7511355876922607,-3.033604383468628,-2.7511355876922607,-3.015035390853882,-3.4056268931226548,-3.35204328958359,-3.1501739880966184
3,254,CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.349999904632568,-2.858820754344979,-4.5573811531066895,-4.5573811531066895,-4.6180853843688965,-4.5573811531066895,-4.744437217712402,-5.401344712665033,-5.206536673704783,-5.1523850632257115
3,256,c1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.5999999046325684,-2.858820754344979,-3.5105977058410645,-3.5105977058410645,-3.448763370513916,-3.5105977058410645,-3.4576570987701416,-3.6679852748131454,-3.8613333292802174,-3.910384458239957
3,258,O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.0970001220703125,-2.858820754344979,-3.3776395320892334,-3.3776395320892334,-3.9074273109436035,-3.3776395320892334,-3.58254075050354,-3.500626534281389,-2.8400383291641873,-2.9116982128456046
3,262,Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-7.28000020980835,-2.858820754344979,-5.410504341125488,-5.410504341125488,-6.087946891784668,-5.410504341125488,-5.789421081542969,-5.598448788040064,-5.285249992907048,-6.033281691938094
3,263,O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.677999973297119,-2.858820754344979,-4.0469889640808105,-4.0469889640808105,-5.409668922424316,-4.0469889640808105,-4.110245227813721,-5.094970707196873,-4.671989991267522,-4.742794333091111
3,275,Ic1cccc2ccccc12,c1ccc2ccccc2c1,-4.550000190734863,-2.858820754344979,-4.885303497314453,-4.885303497314453,-3.875889778137207,-4.885303497314453,-4.890756607055664,-4.8617290066572885,-4.4920466395219165,-4.663204043148221
3,279,CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,c1ccc(-n2cccn2)cc1,-2.0899999141693115,-2.858820754344979,-2.6182703971862793,-2.6182703971862793,-2.7370426654815674,-2.6182703971862793,-2.549173593521118,-2.799869113292049,-2.9878599838415782,-3.48068380013143
3,293,CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,O=C1CCC2C3=CCc4ccccc4C3CCC12,-5.2820000648498535,-2.858820754344979,-3.69497013092041,-3.69497013092041,-4.048300743103027,-3.69497013092041,-3.7178759574890137,-4.34856027581006,-4.047479965686798,-3.8537792986481696
3,294,CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,O=S(=O)(NNc1ncccn1)c1ccccc1,-4.576000213623047,-2.858820754344979,-3.3444626331329346,-3.3444626331329346,-4.460198879241943,-3.3444626331329346,-3.8820438385009766,-4.951321492772191,-3.2670099845528604,-3.2235730446944673
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,-2.858820754344979,0.6424438953399658,0.6424438953399658,2.6363365650177,0.6424438953399658,0.2710080146789551,-4.451657548753113,-1.6739888884748022,-0.8041376932934124
3,323,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.858820754344979,-2.5839271545410156,-2.5839271545410156,-3.0285849571228027,-2.5839271545410156,-2.814615488052368,-2.150290424979814,-2.128241782744726,-2.1329556146650512
3,326,CCN(CC)C(=O)CSc1ccc(Cl)nn1,c1ccnnc1,-1.715999960899353,-2.858820754344979,-2.7747278213500977,-2.7747278213500977,-3.5484957695007324,-2.7747278213500977,-2.817532539367676,-2.2848766738966884,-2.618127761673596,-2.6163542922415384
3,339,c3ccc2nc1ccccc1cc2c3,c1ccc2nc3ccccc3cc2c1,-3.6700000762939453,-2.858820754344979,-4.482656955718994,-4.482656955718994,-4.482457160949707,-4.482656955718994,-4.691821575164795,-4.752818626637078,-3.542386654218038,-3.4738316778441454
3,343,CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,O=C(NN1CCc2ccccc21)c1ccccc1,-3.5859999656677246,-2.858820754344979,-4.261417865753174,-4.261417865753174,-5.619158744812012,-4.261417865753174,-4.342519283294678,-4.1687438830635966,-3.617635543379519,-3.8989244210999496
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,-2.858820754344979,-5.387271404266357,-5.387271404266357,-4.878910064697266,-5.387271404266357,-5.284355640411377,-5.094431385811679,-4.960060014327367,-5.065128676583456
3,351,Cc1ccc2ccccc2c1,c1ccc2ccccc2c1,-3.7699999809265137,-2.858820754344979,-4.191625595092773,-4.191625595092773,-3.764481782913208,-4.191625595092773,-4.152749061584473,-4.097955482723334,-4.055196663141251,-4.090895249904112
3,379,Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,c1ccc(-c2cnc3ncncc3n2)cc1,-2.4040000438690186,-2.858820754344979,-2.356581449508667,-2.356581449508667,-2.6674838066101074,-2.356581449508667,-2.602015256881714,-3.706776825862599,-2.290261098301659,-2.357970273385211
3,381,OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,C1CC2OCOC2O1,-1.840000033378601,-2.858820754344979,-1.4649406671524048,-1.4649406671524048,-0.8858600854873657,-1.4649406671524048,-1.4375925064086914,-2.07463590911006,-1.7603911134310892,-0.7808287728434502
3,383,COc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-2.4779999256134033,-2.858820754344979,-1.8045212030410767,-1.8045212030410767,-2.18644118309021,-1.8045212030410767,-2.5046396255493164,-1.6388548476278935,-2.421504443345385,-1.631656235596541
3,398,CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,O=C(COc1nc2ccccc2s1)Nc1ccccc1,-4.873000144958496,-2.858820754344979,-3.86191725730896,-3.86191725730896,-3.660973072052002,-3.86191725730896,-3.8477425575256348,-3.234817925499366,-4.330663297573725,-4.275959799298966
3,399,Oc1cccc2ncccc12 ,c1ccc2ncccc2c1,-2.5399999618530273,-2.858820754344979,-1.5029304027557373,-1.5029304027557373,-1.9671330451965332,-1.5029304027557373,-1.750174880027771,-2.1837676024544885,-1.7042366613820195,-2.236198092618143
3,414,ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,C1=CC2CC1C1C3C=CC(C3)C21,-6.307000160217285,-2.858820754344979,-6.939202308654785,-6.939202308654785,-5.782430171966553,-6.939202308654785,-7.341854095458984,-6.592753785121411,-6.683060029347738,-6.213187779398442
3,421,CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,c1ncncn1,-4.410999774932861,-2.858820754344979,-2.0632073879241943,-2.0632073879241943,-3.5186071395874023,-2.0632073879241943,-2.559682607650757,-2.3786277989019036,-3.029036658406258,-2.5680654576850497
3,424,OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.9519999027252197,-2.858820754344979,-3.839217185974121,-3.839217185974121,-4.103822708129883,-3.839217185974121,-3.8097496032714844,-4.521058517529482,-3.289476656541228,-3.627151342579241
3,442,CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-2.859999895095825,-2.858820754344979,-3.2218985557556152,-3.2218985557556152,-3.505936622619629,-3.2218985557556152,-3.512575149536133,-3.465763496422556,-3.583377727501922,-4.050925440586722
3,452,Clc1cccc2ccccc12,c1ccc2ccccc2c1,-3.930000066757202,-2.858820754344979,-4.3626227378845215,-4.3626227378845215,-3.650628089904785,-4.3626227378845215,-4.302826881408691,-4.279338551338662,-4.2425299723943075,-4.226411488202956
3,459,c2ccc1ocnc1c2,c1ccc2ocnc2c1,-1.159999966621399,-2.858820754344979,-1.407010555267334,-1.407010555267334,-1.4163808822631836,-1.407010555267334,-1.582160472869873,-1.3258379625619572,-1.6048433340713382,-1.6309126063553054
3,465,O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,O=C1NC(=O)C(c2ccccc2)C(=O)N1,-2.322000026702881,-2.858820754344979,-2.5839271545410156,-2.5839271545410156,-3.0285847187042236,-2.5839271545410156,-2.814615488052368,-2.1502904249798123,-2.128241782744726,-2.1329556146650512
3,467,c2ccc1[nH]nnc1c2,c1ccc2[nH]nnc2c1,-0.7799999713897705,-2.858820754344979,-1.3474714756011963,-1.3474714756011963,-1.6435909271240234,-1.3474714756011963,-1.6691527366638184,-1.3051994308977664,-1.2320266773675879,-1.2254857226113414
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,-2.858820754344979,-8.332684516906738,-8.332684516906738,-7.6565446853637695,-8.332684516906738,-8.601137161254883,-6.632987090343707,-7.1918100023269655,-6.378351419501039
3,488,O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,O=c1oc2ccccc2cc1C1CCCc2ccccc21,-2.8399999141693115,-2.858820754344979,-3.9956271648406982,-3.9956271648406982,-5.145549774169922,-3.9956271648406982,-4.128979682922363,-5.125040048288646,-4.6322366452217105,-4.0896281161889005
3,493,CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-2.858820754344979,-3.825688600540161,-3.825688600540161,-4.099894046783447,-3.825688600540161,-4.078138828277588,-4.074033382870952,-3.625586649874846,-3.948041300059417
3,496,Nc2cccc3nc1ccccc1cc23 ,c1ccc2nc3ccccc3cc2c1,-4.21999979019165,-2.858820754344979,-3.9208500385284424,-3.9208500385284424,-4.336841106414795,-3.9208500385284424,-3.875917434692383,-4.499821662075166,-3.4022066728274027,-3.590785114134253
3,510,O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.46999979019165,-2.858820754344979,-3.391467332839966,-3.391467332839966,-4.11734676361084,-3.391467332839966,-3.5316548347473145,-3.637265163009893,-3.7316366549332938,-3.590904609703985
3,514,CNC(=O)Oc1ccccc1C2OCCO2,c1ccc(C2OCCO2)cc1,-1.5700000524520874,-2.858820754344979,-0.8486478328704834,-0.8486478328704834,-1.4732261896133423,-0.8486478328704834,-1.2167388200759888,-2.1715498506188755,-2.315585526559088,-1.8874582731723608
3,536,CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,O=C1C=CC2CCC3CC(=O)OC3C2=C1,-3.0899999141693115,-2.858820754344979,-3.915560722351074,-3.915560722351074,-2.7148098945617676,-3.915560722351074,-4.004717826843262,-2.874712189098366,-3.0235044378373357,-4.197881675400396
3,537,OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,c1ccc(OC2CCCCO2)cc1,-0.8500000238418579,-2.858820754344979,-0.9695119857788086,-0.9695119857788086,0.047641754150390625,-0.9695119857788086,-1.139633059501648,-0.5963895552537153,-1.6656988900548053,-1.5846964719370165
3,539,CCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-3.0399999618530273,-2.858820754344979,-1.6726313829421997,-1.6726313829421997,-2.501768112182617,-1.6726313829421997,-2.4124648571014404,-1.8180433829004068,-2.5766683379908404,-1.7599644088047426
3,549,CCNc1nc(NC(C)(C)C)nc(SC)n1,c1ncncn1,-4.0,-2.858820754344979,-2.307994842529297,-2.307994842529297,-2.818573236465454,-2.307994842529297,-2.8253681659698486,-2.0945117991737265,-2.9185477718379764,-2.8092463409343718
3,554,Brc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.400000095367432,-2.858820754344979,-4.803380966186523,-4.803380966186523,-3.8661365509033203,-4.803380966186523,-4.778943061828613,-4.600198428959687,-4.678516641457875,-4.908809492353057
3,558,c1ccc2c(c1)sc3ccccc23,c1ccc2c(c1)sc1ccccc12,-4.380000114440918,-2.858820754344979,-5.399559020996094,-5.399559020996094,-3.550996780395508,-5.399559020996094,-5.25379753112793,-5.195353379621421,-4.755339970588684,-5.272625210935726
3,578,CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,O=C1C=C2CCC3C4CCC(=O)C4CC(=O)C3C2CC1,-3.4800000190734863,-2.858820754344979,-3.4442849159240723,-3.4442849159240723,-3.8874988555908203,-3.4442849159240723,-3.583263397216797,-3.546420485922927,-4.228400012652079,-4.251399330421047
3,582,Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,O=S(=O)(c1ccccc1)c1ccccc1,-3.799999952316284,-2.858820754344979,-3.818563938140869,-3.818563938140869,-5.698659896850586,-3.818563938140869,-3.9629406929016113,-5.178735703465508,-4.48479331334432,-4.897390331968817
3,584,CCc1ccc2ccccc2c1,c1ccc2ccccc2c1,-4.289999961853027,-2.858820754344979,-4.7951130867004395,-4.7951130867004395,-4.394604682922363,-4.7951130867004395,-4.719931602478027,-4.387525371666624,-4.642803263664246,-4.5394384567818
3,587,c1c(NC(=O)c2ccccc2(I))cccc1,O=C(Nc1ccccc1)c1ccccc1,-4.210000038146973,-2.858820754344979,-4.416623115539551,-4.416623115539551,-4.40958309173584,-4.416623115539551,-4.474231243133545,-4.394536560417712,-4.212009990910689,-4.463863894251299
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,-2.858820754344979,-2.6608355045318604,-2.6608355045318604,-2.3064980506896973,-2.6608355045318604,-2.8556978702545166,-1.2617021315565196,-2.5936899961096547,-1.9163998702877312
3,593,O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-4.9070000648498535,-2.858820754344979,-3.616828680038452,-3.616828680038452,-4.564899444580078,-3.616828680038452,-3.597799062728882,-4.008993056867687,-3.9172799969712893,-3.7636646329515733
3,599,Oc1ccccn1,c1ccncc1,1.0199999809265137,-2.858820754344979,-0.6749351024627686,-0.6749351024627686,-0.592494010925293,-0.6749351024627686,-0.8205521106719971,-0.18737333947631107,-0.18613000257561604,-0.17732266135295904
3,606,Cc1cccc2ccccc12,c1ccc2ccccc2c1,-3.700000047683716,-2.858820754344979,-3.996674060821533,-3.996674060821533,-3.7257251739501953,-3.996674060821533,-3.931878089904785,-4.097955482723364,-4.048163330157598,-4.090895249904112
3,607,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,c1ccc2ccccc2c1,-3.569999933242798,-2.858820754344979,-4.333897590637207,-4.333897590637207,-4.1952223777771,-4.333897590637207,-4.2447919845581055,-3.384843389076313,-4.189423321088155,-3.6887258190872863
3,612,Cc1ccnc(C)c1,c1ccncc1,0.3799999952316284,-2.858820754344979,-1.1851993799209595,-1.1851993799209595,-1.3737796545028687,-1.1851993799209595,-1.4374682903289795,-1.3855848267750672,-1.2101966726904114,-1.0497635384459578
3,616,Cc1ccc2cc(C)ccc2c1,c1ccc2ccccc2c1,-4.889999866485596,-2.858820754344979,-4.872669219970703,-4.872669219970703,-4.080174446105957,-4.872669219970703,-4.781114101409912,-4.505280938961137,-4.720726621150971,-4.693269503258981
3,622,Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,O=c1c(-c2ccccc2)c[nH]cc1-c1ccccc1,-4.445000171661377,-2.858820754344979,-5.684872627258301,-5.684872627258301,-5.736421585083008,-5.684872627258301,-5.504647254943848,-4.7933035488701154,-5.383646669387818,-5.377477413154996
3,627,O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.7960000038146973,-2.858820754344979,-3.804708480834961,-3.804708480834961,-4.047002792358398,-3.804708480834961,-4.1094279289245605,-4.413593425431313,-3.4025766610105834,-4.3900763685360875
3,632,Cc1cccc2c(C)cccc12,c1ccc2ccccc2c1,-4.678999900817871,-2.858820754344979,-4.4797258377075195,-4.4797258377075195,-4.002614498138428,-4.4797258377075195,-4.379239082336426,-4.5052809389611355,-4.59825662612915,-4.693269503258981
3,633,NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.630000114440918,-2.858820754344979,-2.704322338104248,-2.704322338104248,-3.7731001377105713,-2.704322338104248,-2.689267873764038,-2.8540519270758264,-2.71064830797414,-2.4420234836839922
3,634,C1=Cc2cccc3cccc1c23,C1=Cc2cccc3cccc1c23,-3.9600000381469727,-2.858820754344979,-5.4221038818359375,-5.4221038818359375,-3.786071538925171,-5.4221038818359375,-5.131505966186523,-4.9418113077511485,-4.433936630884807,-4.706998062472065
3,636,CCNc1nc(NC(C)C)nc(OC)n1,c1ncncn1,-2.0840001106262207,-2.858820754344979,-0.9552994966506958,-0.9552994966506958,-1.691151738166809,-0.9552994966506958,-1.4292157888412476,-1.345124686732503,-2.0059326272088267,-1.4757127808356076
3,642,Oc1cccc2cccnc12 ,c1ccc2ncccc2c1,-2.4200000762939453,-2.858820754344979,-1.5032843351364136,-1.5032843351364136,-1.989192247390747,-1.5032843351364136,-1.73957097530365,-2.1837676024544956,-1.7739566614851356,-2.236198092618143
3,643,C1CCc2ccccc2C1,c1ccc2c(c1)CCCC2,-4.369999885559082,-2.858820754344979,-3.592290163040161,-3.592290163040161,-3.408675193786621,-3.592290163040161,-3.4237618446350098,-3.3268394420875955,-3.16053999821345,-3.4373835663119636
3,644,Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,O=C1OC(c2ccccc2)(c2ccccc2)c2ccccc21,-2.9000000953674316,-2.858820754344979,-3.7038629055023193,-3.7038629055023193,-4.878578186035156,-3.7038629055023193,-3.7932534217834473,-4.989983272920544,-4.647006669044495,-3.764088181244677
3,650,c1cc2ccc3cccc4ccc(c1)c2c34,c1cc2ccc3cccc4ccc(c1)c2c34,-6.176000118255615,-2.858820754344979,-6.7021965980529785,-6.7021965980529785,-6.075415134429932,-6.7021965980529785,-6.43320369720459,-6.574085747349205,-6.508069984118143,-6.458241812588796
3,652,CC1(C)CON(Cc2ccccc2Cl)C1=O,O=C1CCON1Cc1ccccc1,-2.3380000591278076,-2.858820754344979,-2.6323609352111816,-2.6323609352111816,-3.2876744270324707,-2.6323609352111816,-2.815558910369873,-3.179159896983405,-3.1072899861137073,-3.35917631719438
3,655,CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3CCC21,-4.4019999504089355,-2.858820754344979,-3.8814754486083984,-3.8814754486083984,-4.494665145874023,-3.8814754486083984,-4.069460868835449,-3.90244854960304,-4.191066648165385,-4.092760379667316
3,657,c1ccc2ncccc2c1,c1ccc2ncccc2c1,-1.2999999523162842,-2.858820754344979,-2.1775269508361816,-2.1775269508361816,-2.6487441062927246,-2.1775269508361816,-2.480435371398926,-2.451725658054226,-2.19599001839757,-2.366578431727523
3,659,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,c1ccc(C(Cn2cncn2)Cn2cncn2)cc1,-1.7999999523162842,-2.858820754344979,-1.8962700366973877,-1.8962700366973877,-2.8688414096832275,-1.8962700366973877,-1.8988524675369263,-3.390735841774451,-2.5993033188954,-2.791348700856183
3,662,O=C1NC(=O)C(=O)C(=O)N1 ,O=C1NC(=O)C(=O)C(=O)N1,-1.25,-2.858820754344979,-1.5107448101043701,-1.5107448101043701,-0.5081768035888672,-1.5107448101043701,-1.724561095237732,-0.9042555899310774,-1.502946670272698,-1.0350929283898145
3,674,CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,O=C1CCC2C1CCC1C3CCCCC3=CCC21,-4.119999885559082,-2.858820754344979,-3.8602938652038574,-3.8602938652038574,-4.0760674476623535,-3.8602938652038574,-4.018076419830322,-3.9200777709013357,-3.9859433166186014,-3.938548976066062
3,676,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-9.017999649047852,-2.858820754344979,-9.13929557800293,-9.13929557800293,-8.15865707397461,-9.13929557800293,-8.914517402648926,-9.043713278306496,-8.104393320083618,-8.66430276648437
3,678,c1c(OC)c(OC)C2C(=O)OCC2c1,O=C1OCC2C=CC=CC12,-1.8990000486373901,-2.858820754344979,-2.5610735416412354,-2.5610735416412354,-0.356093168258667,-2.5610735416412354,-2.2929024696350098,-1.9450969491584997,-1.7131866646185516,-0.5535802275620572
3,681,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,c1ccncc1,-5.670000076293945,-2.858820754344979,-5.39553165435791,-5.39553165435791,-5.599892616271973,-5.39553165435791,-5.384563446044922,-5.30565812522423,-5.4958599694569905,-4.678063327759385
3,686,CCNc1nc(Cl)nc(NCC)n1 ,c1ncncn1,-4.550000190734863,-2.858820754344979,-0.8358676433563232,-0.8358676433563232,-2.4452872276306152,-0.8358676433563232,-1.4050555229187012,-1.5374665491447734,-1.9059916671841506,-0.6769963267350347
3,688,CSc1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-2.6760001182556152,-2.858820754344979,-0.043543100357055664,-0.043543100357055664,-1.1855287551879883,-0.043543100357055664,-0.4677236080169678,-1.649028555690014,-1.6919431819355795,-1.6132459167171151
3,703,Cc1ncc(N(=O)=O)n1CCO,c1c[nH]cn1,-1.2200000286102295,-2.858820754344979,-0.6808764934539795,-0.6808764934539795,-0.9113171100616455,-0.6808764934539795,-0.6087949275970459,-1.0797453335236495,-1.732005013025676,-0.5937729499245776
3,707,COCCCNc1nc(NC(C)C)nc(SC)n1,c1ncncn1,-2.927999973297119,-2.858820754344979,-1.5750707387924194,-1.5750707387924194,-2.1369285583496094,-1.5750707387924194,-2.2486894130706787,-2.507659879931122,-2.2542816494901974,-2.3335660952423485
3,716,O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,-5.071000099182129,-2.858820754344979,-3.8425450325012207,-3.8425450325012207,-5.03311824798584,-3.8425450325012207,-3.8627939224243164,-4.508263013134108,-4.269159990151723,-3.9300000117628815
3,725,OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,c1ccc(C(c2ccccc2)c2cncnc2)cc1,-4.380000114440918,-2.858820754344979,-4.212843418121338,-4.212843418121338,-5.655796051025391,-4.212843418121338,-4.433281421661377,-4.739687436770226,-4.742699994246165,-4.636479832652337
3,732,C1CC=CC1,C1=CCCC1,-2.0999999046325684,-2.858820754344979,-2.690049886703491,-2.690049886703491,-1.5475233793258667,-2.690049886703491,-2.4778528213500977,-2.006416371450295,-2.174266624848048,-2.2326832879195355
3,740,Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.499000072479248,-2.858820754344979,-4.329764366149902,-4.329764366149902,-4.846312999725342,-4.329764366149902,-4.638860702514648,-5.132986752354451,-4.628650000890096,-4.925548727354197
3,746,CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.753999948501587,-2.858820754344979,-3.9599945545196533,-3.9599945545196533,-4.333375453948975,-3.9599945545196533,-4.223668098449707,-4.741667547776876,-4.399550001621247,-4.2042415938305515
3,752,Oc1cccc2ccccc12,c1ccc2ccccc2c1,-2.2200000286102295,-2.858820754344979,-1.8949801921844482,-1.8949801921844482,-2.6220602989196777,-1.8949801921844482,-2.147651195526123,-2.5737062876430765,-2.2272200107574465,-2.5278540511706273
3,754,COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,c1ccc2nc(N3CCNCC3)ncc2c1,-3.638000011444092,-2.858820754344979,-2.2430553436279297,-2.2430553436279297,-2.350099563598633,-2.2430553436279297,-2.529170513153076,-3.999875784497639,-3.176281103657352,-2.7527451540541357
3,755,C1Cc2c3c1cccc3cc4c2ccc5ccccc54,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.849999904632568,-2.858820754344979,-7.783838272094727,-7.783838272094727,-7.132482528686523,-7.783838272094727,-7.478538513183594,-7.915796222925902,-7.0217532555262245,-6.945363234817455
3,756,CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,O=C1C=C2C=CC3C4CCCC4CCC3C2CC1,-5.269999980926514,-2.858820754344979,-4.819855690002441,-4.819855690002441,-4.841809272766113,-4.819855690002441,-5.011693954467773,-5.437597726312237,-5.826499993006388,-5.966626029772689
3,761,NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,O=S1(=O)NCNc2ccccc21,-2.680000066757202,-2.858820754344979,-3.5335042476654053,-3.5335042476654053,-5.179978370666504,-3.5335042476654053,-3.636065721511841,-3.7608770210346054,-2.9603099765380225,-2.973090730289487
3,791,c1nccc(C(=O)NN)c1,c1ccncc1,0.008999999612569809,-2.858820754344979,-0.28742146492004395,-0.28742146492004395,-0.676532506942749,-0.28742146492004395,-0.6222190856933594,-1.1712038254630208,-1.3076211153053576,-1.8660565820830197
3,792,OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.460000038146973,-2.858820754344979,-5.079626083374023,-5.079626083374023,-4.8881940841674805,-5.079626083374023,-5.271958351135254,-6.432688008589313,-4.8882699950536095,-5.067563112597308
3,799,ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,C1=CC2C3C=CC(C3)C2C1,-5.639999866485596,-2.858820754344979,-6.05450439453125,-6.05450439453125,-5.263126373291016,-6.05450439453125,-6.3069586753845215,-6.524202625197537,-6.225366676648457,-5.981339073735804
3,801,c1ccc2c(c1)[nH]c3ccccc32,c1ccc2c(c1)[nH]c1ccccc12,-5.269999980926514,-2.858820754344979,-4.7696075439453125,-4.7696075439453125,-4.534414291381836,-4.7696075439453125,-4.592319488525391,-4.689132073789387,-3.8577933124701183,-3.5730471933318246
3,813,c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,c1cc2c3c(c4ccc5ccccc5c4cc3c1)CC2,-7.920000076293945,-2.858820754344979,-8.280470848083496,-8.280470848083496,-7.350537300109863,-8.280470848083496,-8.010051727294922,-7.9692589348852625,-7.44340659459432,-7.214108262385915
3,816,CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.300000190734863,-2.858820754344979,-4.564940452575684,-4.564940452575684,-4.429481029510498,-4.564940452575684,-4.512121677398682,-4.670055422521917,-4.569173303842544,-4.3951663122973805
3,822,Cc1ncc(N(=O)=O)n1CCO ,c1c[nH]cn1,-1.2599999904632568,-2.858820754344979,-0.6808764934539795,-0.6808764934539795,-0.9113171100616455,-0.6808764934539795,-0.6087949275970459,-1.0797453335236495,-1.732005013025676,-0.5937729499245776
3,828,O=C2NC(=O)C1(CCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCC2)C(=O)N1,-3.059999942779541,-2.858820754344979,-2.234497547149658,-2.234497547149658,-2.277708053588867,-2.234497547149658,-2.2527589797973633,-2.498905655316529,-2.2458914862154495,-2.633004709449264
3,829,CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,O=C1C=CCCC1,-0.8500000238418579,-2.858820754344979,-1.9892429113388062,-1.9892429113388062,-1.8057090044021606,-1.9892429113388062,-1.8237707614898682,-2.9550471575816992,-2.548414433888263,-2.918416266078014
3,844,CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,c1ccc2c(c1)CCC1C2CCC2CCCC21,-4.954999923706055,-2.858820754344979,-3.4591031074523926,-3.4591031074523926,-3.7252275943756104,-3.4591031074523926,-3.547658920288086,-3.945882529399695,-3.397701670328776,-3.7302047409331758
3,845,C1c2ccccc2c3cc4ccccc4cc13,c1ccc2c(c1)Cc1cc3ccccc3cc1-2,-8.039999961853027,-2.858820754344979,-6.785995006561279,-6.785995006561279,-5.894916534423828,-6.785995006561279,-6.467822551727295,-6.910278448148114,-6.457609936396281,-6.514596934836392
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,-2.858820754344979,-1.6870847940444946,-1.6870847940444946,-1.9211723804473877,-1.6870847940444946,-1.7485512495040894,-3.2759191933357616,-1.5779500045068562,-2.2793149769919814
3,858,CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.206999778747559,-2.858820754344979,-4.234143257141113,-4.234143257141113,-4.31513786315918,-4.234143257141113,-4.66256856918335,-5.36355459854222,-4.859409953753153,-5.407188827176243
3,860,COC(=O)c1cccnc1 ,c1ccncc1,-0.46000000834465027,-2.858820754344979,-1.3048697710037231,-1.3048697710037231,-0.9109447002410889,-1.3048697710037231,-1.4289443492889404,-1.420989228592426,-1.5842011213385396,-1.306961570076426
3,864,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,c1ncncn1,-3.1500000953674316,-2.858820754344979,-1.8567596673965454,-1.8567596673965454,-2.5454537868499756,-1.8567596673965454,-2.123673915863037,-1.7047190806222972,-2.7267622134172256,-2.9524863126261502
3,866,CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,C=C(C(=C)c1ccccc1)c1ccccc1,-4.949999809265137,-2.858820754344979,-2.4403269290924072,-2.4403269290924072,-3.9745144844055176,-2.4403269290924072,-2.7194881439208984,-3.9563303429235175,-4.423253347476323,-4.218857356778276
3,868,CCc1ccccn1,c1ccncc1,0.5099999904632568,-2.858820754344979,-1.110108733177185,-1.110108733177185,-1.6849709749221802,-1.110108733177185,-1.3423432111740112,-1.373922838392791,-1.3156000023831924,-1.2003091516147606
3,872,CN(C)c1nc(nc(n1)N(C)C)N(C)C,c1ncncn1,-3.364000082015991,-2.858820754344979,0.9225010871887207,0.9225010871887207,-0.6553630828857422,0.9225010871887207,0.4776020050048828,-1.1293500045752771,-1.8293655619584024,-1.4030567045110092
3,874,O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,O=C1NC(=O)C2(CCCCCC2)C(=O)N1,-3.1679999828338623,-2.858820754344979,-2.3633885383605957,-2.3633885383605957,-2.697938919067383,-2.3633885383605957,-2.454167366027832,-2.7244698717759483,-2.3615116419848943,-2.653007415743862
3,885,OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,O=C1CN=C(c2ccccc2)c2ccccc2N1,-3.6040000915527344,-2.858820754344979,-4.3910441398620605,-4.3910441398620605,-4.903227806091309,-4.3910441398620605,-4.360439300537109,-5.189915252077628,-4.517693353320161,-4.612713304932075
3,894,CC(C)Nc1nc(Cl)nc(NC(C)C)n1,c1ncncn1,-4.429999828338623,-2.858820754344979,-2.4083290100097656,-2.4083290100097656,-3.351818799972534,-2.4083290100097656,-3.3306756019592285,-2.117608370817117,-2.690036663969358,-1.855497824448828
3,899,ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2C3C=CC(C3)C2C1,-6.316999912261963,-2.858820754344979,-6.402606964111328,-6.402606964111328,-5.4185895919799805,-6.402606964111328,-6.73679256439209,-7.126266816117311,-6.6647900279362995,-7.034490495728775
3,904,CSc1nc(NC(C)C)nc(NC(C)C)n1,c1ncncn1,-4.099999904632568,-2.858820754344979,-2.5953609943389893,-2.5953609943389893,-2.970834255218506,-2.5953609943389893,-3.4110076427459717,-2.1407771223387533,-2.920949998100599,-2.699487425100981
3,906,Cc1cc2ccccc2cc1C,c1ccc2ccccc2c1,-4.71999979019165,-2.858820754344979,-4.723432540893555,-4.723432540893555,-4.0408124923706055,-4.723432540893555,-4.616964817047119,-4.505280938961164,-4.7191766182581585,-4.693269503258981
3,918,Nc2nc1[nH]cnc1c(=O)[nH]2 ,O=c1[nH]cnc2[nH]cnc12,-3.5829999446868896,-2.858820754344979,-1.3048585653305054,-1.3048585653305054,-1.0701206922531128,-1.3048585653305054,-1.3413751125335693,-2.9644201793595064,-1.7984366715202729,-1.8485088193231964
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,-2.858820754344979,-6.467503547668457,-6.467503547668457,-6.9553680419921875,-6.467503547668457,-6.594918727874756,-4.336382430144338,-5.157196678320567,-4.987896371997661
3,925,CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-3.359999895095825,-2.858820754344979,-2.544997215270996,-2.544997215270996,-2.8723669052124023,-2.544997215270996,-2.8928427696228027,-3.637052991437096,-3.6018421876761653,-3.829245771616178
3,936,O=N(=O)c1cccc2ccccc12,c1ccc2ccccc2c1,-3.5399999618530273,-2.858820754344979,-3.9666457176208496,-3.9666457176208496,-3.405930995941162,-3.9666457176208496,-3.9857802391052246,-3.391128200765362,-3.0016200150797765,-3.2202244584426856
3,946,Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,O=C(Nc1ccccc1)c1ccccc1,-3.7899999618530273,-2.858820754344979,-3.794506549835205,-3.794506549835205,-5.162884712219238,-3.794506549835205,-3.8770525455474854,-3.6296457909048465,-3.7167766629656156,-4.143323040377681
3,951,CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.113999843597412,-2.858820754344979,-3.577509880065918,-3.577509880065918,-4.022836685180664,-3.577509880065918,-3.8353664875030518,-4.3931178971918285,-4.264823280175527,-4.199328531129839
3,952,CNC(=O)Oc1cccc2ccccc12,c1ccc2ccccc2c1,-3.2239999771118164,-2.858820754344979,-2.9024393558502197,-2.9024393558502197,-3.015932083129883,-2.9024393558502197,-3.175391674041748,-3.244744260350052,-2.783833307251334,-2.7682406376064863
3,954,Cc1cncc(C)c1,c1ccncc1,0.3799999952316284,-2.858820754344979,-1.330800175666809,-1.330800175666809,-1.4471023082733154,-1.330800175666809,-1.8175358772277832,-1.3855848267750672,-1.2424233403801919,-1.0497635384459578
3,955,C1C=CCC=C1,C1=CCC=CC1,-2.059999942779541,-2.858820754344979,-3.158186674118042,-3.158186674118042,-1.4903945922851562,-3.158186674118042,-2.8514840602874756,-2.2322030796958536,-2.2681999731063844,-2.1245220279360026
3,963,Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,O=C(NC(=O)c1ccccc1)Nc1ccccc1,-6.019999980926514,-2.858820754344979,-4.368456840515137,-4.368456840515137,-4.787535667419434,-4.368456840515137,-4.546189785003662,-4.6722071008161405,-4.398256636361281,-4.831290482559033
3,990,CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,c1ccc2[nH]cnc2c1,-4.882999897003174,-2.858820754344979,-3.3072729110717773,-3.3072729110717773,-3.9188084602355957,-3.3072729110717773,-3.593991994857788,-3.8514552588394313,-3.444429968893528,-4.029827074130004
3,997,Nc2cnn(c1ccccc1)c(=O)c2Cl,O=c1cccnn1-c1ccccc1,-2.878000020980835,-2.858820754344979,-2.2358174324035645,-2.2358174324035645,-3.4434103965759277,-2.2358174324035645,-2.515261173248291,-2.792660676525415,-2.197545545034939,-1.9969442104752053
3,1010,CCNc1nc(NC(C)(C)C)nc(OC)n1,c1ncncn1,-3.239000082015991,-2.858820754344979,-1.6011624336242676,-1.6011624336242676,-2.0286264419555664,-1.6011624336242676,-2.020256757736206,-1.5816180593758107,-2.439676661125074,-1.6730890877289297
3,1014,O=C1NCCN1c2ncc(s2)N(=O)=O,O=C1NCCN1c1nccs1,-3.2200000286102295,-2.858820754344979,-1.9876935482025146,-1.9876935482025146,-1.5084025859832764,-1.9876935482025146,-2.042588949203491,-1.970531720009196,-2.085598507400484,-1.5480163610729099
3,1025,OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,C1CCC(OC2CCCO2)OC1,0.7900000214576721,-2.858820754344979,0.5731291770935059,0.5731291770935059,1.8588783740997314,0.5731291770935059,0.17169642448425293,-2.662302891656042,-1.7203227750449956,-1.5203759480558001
3,1027,Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.17000000178813934,-2.858820754344979,-0.3875741958618164,-0.3875741958618164,-1.2084128856658936,-0.3875741958618164,-0.24044203758239746,-2.0825845394979177,-1.9830266682369013,-1.7241624650856162
3,1034,C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Cc2ccccc21,-4.798999786376953,-2.858820754344979,-4.804112434387207,-4.804112434387207,-3.9408719539642334,-4.804112434387207,-4.787311553955078,-4.190426055938765,-4.287493317127228,-3.867026658784305
3,1037,c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),O=C1C2C=CC=CC2OC2C=CC=CC12,-2.943000078201294,-2.858820754344979,-3.3083395957946777,-3.3083395957946777,-0.4370417594909668,-3.3083395957946777,-3.2084333896636963,-2.567356692064139,-2.5381422199143304,-2.309333027961807
3,1038,Cn1cnc2n(C)c(=O)n(C)c(=O)c12,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,-0.8759999871253967,-2.858820754344979,-0.6557199954986572,-0.6557199954986572,-1.8804023265838623,-0.6557199954986572,-0.18292450904846191,-0.6836726884852817,-1.528921432635259,-0.892413188470647
3,1043,NC(=O)c1cccnc1 ,c1ccncc1,0.6100000143051147,-2.858820754344979,-1.0009132623672485,-1.0009132623672485,-0.9001822471618652,-1.0009132623672485,-1.3343250751495361,-1.0529696511083442,-1.1008199986442924,-0.9913353212601493
3,1046,ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,C1=CC2CC1C1CCCC21,-6.860000133514404,-2.858820754344979,-6.15419864654541,-6.15419864654541,-5.647331237792969,-6.15419864654541,-6.589322566986084,-7.316900028385801,-7.47575005531311,-7.305219197674482
3,1052,CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,O=C1Nc2cccnc2Nc2ncccc21,-4.553999900817871,-2.858820754344979,-3.474618434906006,-3.474618434906006,-3.4333605766296387,-3.474618434906006,-3.70206880569458,-4.3986238743792345,-4.18586328625679,-4.721731801028348
3,1058,Clc1cccc(n1)C(Cl)(Cl)Cl,c1ccncc1,-3.759999990463257,-2.858820754344979,-3.36622953414917,-3.36622953414917,-4.257696151733398,-3.36622953414917,-3.74997615814209,-4.398909667944366,-3.7815499997138975,-3.31217326514168
3,1061,COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,O=C1C=CC2(CC1)Oc1ccccc1C2=O,-3.246000051498413,-2.858820754344979,-4.561829090118408,-4.561829090118408,-2.934035539627075,-4.561829090118408,-4.902338981628418,-5.017411485391449,-4.127161684830983,-4.0571552888753475
3,1086,c1ccccc1NC(=O)c2c(O)cccc2,O=C(Nc1ccccc1)c1ccccc1,-3.5899999141693115,-2.858820754344979,-2.313685894012451,-2.313685894012451,-3.1506478786468506,-2.313685894012451,-2.554280996322632,-2.921225332300459,-2.5912933071454365,-2.8475306802893754
3,1090,O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,-3.4600000381469727,-2.858820754344979,-2.829078435897827,-2.829078435897827,-3.4876275062561035,-2.829078435897827,-3.370868682861328,-3.5467299513077104,-3.9515333342552186,-4.004588904254694
3,1100,Oc1ccncc1,c1ccncc1,1.0199999809265137,-2.858820754344979,-0.5817699432373047,-0.5817699432373047,-0.45005011558532715,-0.5817699432373047,-0.6897726058959961,-0.18737333947631818,-0.22808666999762256,-0.17732266135295904
3,1106,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,c1ccc(OCn2cncn2)cc1,-3.609999895095825,-2.858820754344979,-3.143829822540283,-3.143829822540283,-4.007640838623047,-3.143829822540283,-3.150590658187866,-3.939551869276232,-4.380253318150838,-5.057711914143236
3,1107,Cc1cc(no1)C(=O)NNCc2ccccc2,O=C(NNCc1ccccc1)c1ccon1,-2.4609999656677246,-2.858820754344979,-2.1373209953308105,-2.1373209953308105,-2.430894613265991,-2.1373209953308105,-2.359065055847168,-2.3473018350024883,-2.2435488559512633,-1.1558516937892247
3,1117,NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,O=C1NC(c2ccccc2)c2ccccc21,-3.4509999752044678,-2.858820754344979,-3.8466219902038574,-3.8466219902038574,-5.042201995849609,-3.8466219902038574,-4.097009181976318,-3.485898139055739,-3.0987766438722613,-2.7269877518580015
4,5,c2ccc1scnc1c2 ,c1ccc2scnc2c1,-1.5,-2.858058892596333,-2.259782075881958,-2.259782075881958,-1.7875744104385376,-1.955789566040039,-2.259782075881958,-1.8855165310494773,-2.0829703835614954,-1.3544164197351831
4,18,CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,c1cncnc1,-3.640000104904175,-2.858058892596333,-3.348562479019165,-3.348562479019165,-4.020390510559082,-3.9175567626953125,-3.348562479019165,-4.517255230970948,-4.387048626906028,-5.445988956586212
4,27,CCCCC1(CC)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-1.6610000133514404,-2.858058892596333,-2.6739423274993896,-2.6739423274993896,-3.0733914375305176,-2.78951358795166,-2.6739423274993896,-1.5650829072355368,-2.4664521106622486,-2.38468859890783
4,32,COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,O=C(Nc1ccccc1)Oc1ccccc1,-4.804999828338623,-2.858058892596333,-4.2961201667785645,-4.2961201667785645,-3.3660478591918945,-4.548552513122559,-4.2961201667785645,-4.666492723628652,-4.584292206206966,-4.795964652252627
4,42,O=C2NC(=O)C1(CCC1)C(=O)N2,O=C1NC(=O)C2(CCC2)C(=O)N1,-1.6549999713897705,-2.858058892596333,-2.1627235412597656,-2.1627235412597656,-0.9856199026107788,-2.114560842514038,-2.1627235412597656,-1.8288432136760253,-2.246015795070856,-1.9007121536090887
4,51,CCC1(C(=O)NC(=O)NC1=O)C2=CCCCC2 ,O=C1NC(=O)C(C2=CCCCC2)C(=O)N1,-2.1700000762939453,-2.858058892596333,-3.190152168273926,-3.190152168273926,-3.131394863128662,-3.167447090148926,-3.190152168273926,-2.5843211389713776,-2.368328218576297,-2.8085840621582348
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,-2.858058892596333,-3.868189811706543,-3.868189811706543,-3.0155787467956543,-3.4360625743865967,-3.868189811706543,-4.024718633438775,-2.6289370589063124,-2.933453324443934
4,67,NC(=O)c1cnccn1,c1cnccn1,-0.6669999957084656,-2.858058892596333,0.258023738861084,0.258023738861084,-0.5053222179412842,-0.3007633686065674,0.258023738861084,-0.7941429721854139,-0.36248106609036024,-0.9107591710934575
4,95,CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,C(=Cc1ccccc1)c1ccccc1,-4.070000171661377,-2.858058892596333,-3.5915379524230957,-3.5915379524230957,-5.0908379554748535,-3.8429970741271973,-3.5915379524230957,-5.189574089626364,-5.397089564611041,-4.809441305422962
4,98,C1OC1c2ccccc2 ,c1ccc(C2CO2)cc1,-1.600000023841858,-2.858058892596333,-2.102595329284668,-2.102595329284668,-1.5566858053207397,-1.7194807529449463,-2.102595329284668,-1.9507869233198836,-1.4421117282701683,-0.3673463595031811
4,100,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.450000047683716,-2.858058892596333,-4.781918048858643,-4.781918048858643,-5.058525085449219,-3.989943027496338,-4.781918048858643,-4.635386846008858,-4.435492740184227,-4.4680757903434705
4,109,OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,c1ncc2ncn(C3CCCO3)c2n1,-1.2300000190734863,-2.858058892596333,-2.0883162021636963,-2.0883162021636963,-0.7402684688568115,-1.4721564054489136,-2.0883162021636963,-1.4177075808957884,-1.8619217166789668,-1.5058140991268152
4,114,Nc3ccc2cc1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-5.170000076293945,-2.858058892596333,-4.772381782531738,-4.772381782531738,-5.204697608947754,-4.773994445800781,-4.772381782531738,-4.428787784930309,-4.345331613988159,-4.629611168870574
4,126,CCCCc1c(C)nc(nc1O)N(C)C ,c1cncnc1,-2.240000009536743,-2.858058892596333,-2.2732253074645996,-2.2732253074645996,-2.9275083541870117,-2.5419869422912598,-2.2732253074645996,-2.3356240081961506,-2.794228342838822,-3.1943340182093727
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,-2.858058892596333,-6.591361045837402,-6.591361045837402,-6.321370601654053,-6.583213806152344,-6.591361045837402,-7.280172645661681,-7.100997233952791,-7.784752484776468
4,131,CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.430000066757202,-2.858058892596333,-3.829184055328369,-3.829184055328369,-3.497199058532715,-3.44612193107605,-3.829184055328369,-4.7431471372721195,-3.563031262138849,-4.081706898133572
4,135,C1Cc2ccccc2C1,c1ccc2c(c1)CCC2,-3.0399999618530273,-2.858058892596333,-3.5755832195281982,-3.5755832195281982,-2.565312385559082,-3.434037208557129,-3.5755832195281982,-2.8536548350662816,-2.6945349165196446,-3.054609733845455
4,147,CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.4679999351501465,-2.858058892596333,-2.966090440750122,-2.966090440750122,-3.630255699157715,-3.076166868209839,-2.966090440750122,-1.7584573878995133,-2.530435137469776,-2.8308804716589204
4,150,Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,c1ncc2ccn(C3CCCO3)c2n1,-1.9500000476837158,-2.858058892596333,-2.0984671115875244,-2.0984671115875244,-1.3102883100509644,-1.7863295078277588,-2.0984671115875244,-1.8393409837486008,-1.884438202175376,-1.4862391378684767
4,164,O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.0429999828338623,-2.858058892596333,-3.350504159927368,-3.350504159927368,-3.23547101020813,-3.7982735633850098,-3.350504159927368,-3.5665599888082102,-3.4750631558835985,-3.9481830933246167
4,177,O=C1NC(=O)NC(=O)C1(CC)C(C)CC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.858058892596333,-2.4782567024230957,-2.4782567024230957,-3.088675022125244,-2.5669286251068115,-2.4782567024230957,-1.4898837106679697,-2.387686784205594,-2.35305270885415
4,179,CCC1(CCC(=O)NC1=O)c2ccccc2 ,O=C1CCC(c2ccccc2)C(=O)N1,-2.3369998931884766,-2.858058892596333,-2.496507167816162,-2.496507167816162,-3.3010449409484863,-2.90773344039917,-2.496507167816162,-2.6305221948139934,-2.686678184148812,-2.258372003412071
4,185,CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.659999847412109,-2.858058892596333,-4.5969648361206055,-4.5969648361206055,-5.211142063140869,-4.8822736740112305,-4.5969648361206055,-4.771807728041354,-4.438669126872663,-4.179474886884741
4,195,CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-5.696000099182129,-2.858058892596333,-5.140140533447266,-5.140140533447266,-4.918752670288086,-5.772684097290039,-5.140140533447266,-4.962560284822802,-4.944442046931812,-4.860122577160067
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,-2.858058892596333,-4.922109603881836,-4.922109603881836,-2.7560365200042725,-4.680981636047363,-4.922109603881836,-3.330181549970151,-3.0311412180340884,-3.500859768229628
4,225,Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,O=C1Nc2cccnc2N(C2CC2)c2ncccc21,-3.190000057220459,-2.858058892596333,-3.802520990371704,-3.802520990371704,-3.6006078720092773,-3.7629339694976807,-3.802520990371704,-3.8520670110012407,-3.6191484431205003,-3.901777566703876
4,226,CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,c1nc[nH]n1,-3.6579999923706055,-2.858058892596333,-4.4070000648498535,-4.4070000648498535,-4.550500392913818,-4.438042640686035,-4.4070000648498535,-4.482023226929686,-4.036231531263974,-4.486584155275284
4,231,O=C1NC(=O)NC(=O)C1(C)CC=C,O=C1CC(=O)NC(=O)N1,-1.159999966621399,-2.858058892596333,-1.4474471807479858,-1.4474471807479858,-1.5966310501098633,-1.9818670749664307,-1.4474471807479858,-1.138627121347982,-2.203160857339641,-1.6075693161141194
4,261,COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-6.889999866485596,-2.858058892596333,-5.563276290893555,-5.563276290893555,-5.327767372131348,-5.3949785232543945,-5.563276290893555,-5.941162946888513,-5.901232203530887,-5.518594882603345
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,-2.858058892596333,-4.38313102722168,-4.38313102722168,-3.3327295780181885,-3.8963303565979004,-4.38313102722168,-5.650485196842128,-3.3824218527984145,-4.21133781580759
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,-2.858058892596333,-6.649579048156738,-6.649579048156738,-6.543048858642578,-6.775333881378174,-6.649579048156738,-7.647921071316903,-7.199377932889115,-7.890104383170513
4,273,CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,O=C1CC(=O)NC(=O)N1,-2.0160000324249268,-2.858058892596333,-2.6556153297424316,-2.6556153297424316,-3.500800132751465,-2.93546986579895,-2.6556153297424316,-1.670545798070906,-2.391657289772143,-1.882511718992439
4,282,O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,O=C1CC(=O)NC(=O)N1,-2.7660000324249268,-2.858058892596333,-2.3553152084350586,-2.3553152084350586,-3.080400228500366,-2.5721688270568848,-2.3553152084350586,-1.4552518518236344,-2.3759331014956397,-2.3512891702723633
4,285,O=C1NC(=O)NC(=O)C1(CC)CC,O=C1CC(=O)NC(=O)N1,-2.4000000953674316,-2.858058892596333,-1.7899203300476074,-1.7899203300476074,-1.7653303146362305,-2.0241763591766357,-1.7899203300476074,-1.1367479718888962,-2.2992209454535564,-1.956880784280028
4,286,C(Cc1ccccc1)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-4.619999885559082,-2.858058892596333,-4.681825160980225,-4.681825160980225,-4.157315254211426,-4.2898054122924805,-4.681825160980225,-4.861292714725936,-4.78223288653168,-4.793437482030067
4,309,OC1CCCCCCC1,C1CCCCCCC1,-1.2899999618530273,-2.858058892596333,-1.7556229829788208,-1.7556229829788208,-2.1204841136932373,-1.9195926189422607,-1.7556229829788208,-1.7693150676122418,-1.5630788084879397,-1.1985723199207987
4,310,CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.999000072479248,-2.858058892596333,-4.393213748931885,-4.393213748931885,-4.825578689575195,-4.450271129608154,-4.393213748931885,-4.860724672061396,-4.582037364721929,-4.628602417197143
4,318,Nc1ncnc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-2.119999885559082,-2.858058892596333,-1.726906180381775,-1.726906180381775,-1.2506779432296753,-1.8232125043869019,-1.726906180381775,-2.199735921640711,-1.5758414497596713,-1.8707061996456698
4,320,COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,c1ccc(C(c2cncnc2)C2CC2)cc1,-2.5959999561309814,-2.858058892596333,-3.4624123573303223,-3.4624123573303223,-2.880676507949829,-2.3310012817382812,-3.4624123573303223,-3.3132171246804365,-3.0890623665513153,-2.9239651692962725
4,321,c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,-8.229999542236328,-2.858058892596333,-8.274748802185059,-8.274748802185059,-7.112136363983154,-8.101221084594727,-8.274748802185059,-8.015073410055715,-8.116984643170678,-8.248283636263377
4,331,C1CCCCCC1,C1CCCCCC1,-3.509999990463257,-2.858058892596333,-3.3064029216766357,-3.3064029216766357,-2.8641345500946045,-3.006962537765503,-3.3064029216766357,-3.564862464978015,-3.8224879647859202,-4.304152555631198
4,337,CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,c1ccc2c(c1)CCO2,-3.4200000762939453,-2.858058892596333,-2.5745882987976074,-2.5745882987976074,-1.88942551612854,-2.704500675201416,-2.5745882987976074,-2.9330862572335423,-3.1927503069891503,-3.2063461235151722
4,340,CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-3.109999895095825,-2.858058892596333,-3.9401488304138184,-3.9401488304138184,-3.7206130027770996,-3.3301122188568115,-3.9401488304138184,-4.440290744012559,-3.548329394222686,-4.083220525969258
4,346,CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,O=C1NC(=O)C(C2=CCC3CCC2C3)C(=O)N1,-2.696000099182129,-2.858058892596333,-3.999838352203369,-3.999838352203369,-3.866975784301758,-3.885995864868164,-3.999838352203369,-3.4093288424585513,-2.7553659725022857,-3.468088633437745
4,353,CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,c1ccc(CCc2ccccc2)cc1,-4.429999828338623,-2.858058892596333,-3.9233248233795166,-3.9233248233795166,-5.258787155151367,-3.5274391174316406,-3.9233248233795166,-5.377457256688475,-5.386544161985789,-4.772402948866085
4,358,Cc1c2ccccc2c(C)c3ccccc13,c1ccc2cc3ccccc3cc2c1,-6.570000171661377,-2.858058892596333,-5.791478157043457,-5.791478157043457,-5.625974655151367,-5.853595733642578,-5.791478157043457,-5.951446373058021,-6.189393496587163,-6.104633398785434
4,360,CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,O=c1ocnn1-c1ccccc1,-4.328000068664551,-2.858058892596333,-4.175967216491699,-4.175967216491699,-4.273685455322266,-4.874080657958984,-4.175967216491699,-4.105587005609367,-4.07699870387713,-4.042888551940466
4,364,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.0899999141693115,-2.858058892596333,-4.042691230773926,-4.042691230773926,-3.7614243030548096,-3.3050029277801514,-4.042691230773926,-4.682338937520898,-3.462858534131102,-4.018943597622822
4,365,c1cncnc1,c1cncnc1,1.100000023841858,-2.858058892596333,2.025601387023926,2.025601387023926,-0.4797070026397705,0.6897668838500977,2.025601387023926,-0.020873150562154663,0.7186939586152631,0.8877219569416689
4,373,CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,O=C1c2ccccc2NCN1c1ccccc1,-3.7799999713897705,-2.858058892596333,-4.0367631912231445,-4.0367631912231445,-4.839592456817627,-4.2132568359375,-4.0367631912231445,-4.364191733370477,-3.8545559439441512,-3.798310906282801
4,382,CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,C(=Nc1ccccc1)NC=Nc1ccccc1,-5.46999979019165,-2.858058892596333,-4.531301498413086,-4.531301498413086,-4.361443042755127,-4.787469387054443,-4.531301498413086,-5.664793695665752,-5.5814132993524055,-4.895774014930284
4,389,c3ccc2c(O)c1ccccc1cc2c3 ,c1ccc2cc3ccccc3cc2c1,-4.730000019073486,-2.858058892596333,-3.76294207572937,-3.76294207572937,-4.535952091217041,-3.950364589691162,-3.76294207572937,-4.435598332870997,-4.027844083758574,-4.398167196641944
4,390,Cc1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.960000038146973,-2.858058892596333,-5.948490142822266,-5.948490142822266,-5.395511627197266,-5.899694442749023,-5.948490142822266,-5.6077789963909215,-5.811883721955242,-5.913987213537912
4,401,CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,c1ccc2scnc2c1,-3.809999942779541,-2.858058892596333,-3.2309207916259766,-3.2309207916259766,-1.856566071510315,-3.2834267616271973,-3.2309207916259766,-2.8072098036814754,-2.666957024899547,-2.397019943158769
4,404,CCC1(CC)C(=O)NC(=O)N(C)C1=O ,O=C1CC(=O)NC(=O)N1,-2.2300000190734863,-2.858058892596333,-1.6344157457351685,-1.6344157457351685,-1.9278744459152222,-1.8427573442459106,-1.6344157457351685,-1.1352819042502507,-2.3703393404971234,-1.85961692236154
4,405,CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.630000114440918,-2.858058892596333,-4.879671096801758,-4.879671096801758,-5.197594165802002,-4.254302024841309,-4.879671096801758,-4.8008667646169005,-5.161814402343734,-5.000387262377237
4,409,OC1CCCCCC1,C1CCCCCC1,-0.8799999952316284,-2.858058892596333,-1.4653007984161377,-1.4653007984161377,-1.629461407661438,-1.5668563842773438,-1.4653007984161377,-1.2969060210470662,-0.9293876971431551,-0.667446411147175
4,412,CC(=O)Nc1nnc(s1)S(N)(=O)=O ,c1nncs1,-2.359999895095825,-2.858058892596333,-2.6532607078552246,-2.6532607078552246,-0.627147912979126,-1.8355687856674194,-2.6532607078552246,-2.096204321431289,-1.8825018101128406,-1.7183644579748878
4,420,CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.420000076293945,-2.858058892596333,-4.853743553161621,-4.853743553161621,-5.198712348937988,-4.523447036743164,-4.853743553161621,-4.793873280681412,-4.962082078220349,-4.598951198106308
4,422,ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,O=C1NC(=O)C2CC=CCC12,-5.400000095367432,-2.858058892596333,-3.4367854595184326,-3.4367854595184326,-4.262562274932861,-4.124418258666992,-3.4367854595184326,-4.269088371449515,-4.3076687212444496,-4.4215566103789445
4,425,O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,O=C1CC(=O)NC(=O)N1,-2.3559999465942383,-2.858058892596333,-3.190805196762085,-3.190805196762085,-3.9687342643737793,-3.4066429138183594,-3.190805196762085,-1.9741454111096477,-2.5131028160780433,-2.615938304132629
4,428,Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,O=c1cc(-c2ccccc2)oc2ccccc12,-3.0829999446868896,-2.858058892596333,-4.430185317993164,-4.430185317993164,-2.283475160598755,-3.4536845684051514,-4.430185317993164,-2.5620104236948666,-3.621600741732412,-4.454360970289963
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,-2.858058892596333,-8.299137115478516,-8.299137115478516,-7.54297399520874,-7.507472515106201,-8.299137115478516,-9.515353188385946,-8.747507215822928,-9.663128870241309
4,441,OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,C1CCC(OC2CCCOC2)OC1,-0.24400000274181366,-2.858058892596333,0.46825265884399414,0.46825265884399414,1.351966381072998,0.3018510341644287,0.46825265884399414,2.1721228808843716,-1.1992676143742032,-1.704191952073553
4,448,NC(=O)NC1NC(=O)NC1=O ,O=C1CNC(=O)N1,-1.600000023841858,-2.858058892596333,-0.5765352249145508,-0.5765352249145508,-0.10723757743835449,-1.0017755031585693,-0.5765352249145508,-1.820098724115569,-1.829144178381692,-1.7261332288817561
4,449,OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,c1ccc(Nc2ccnc3ccccc23)cc1,-4.571000099182129,-2.858058892596333,-4.428107738494873,-4.428107738494873,-4.367517471313477,-4.335509777069092,-4.428107738494873,-4.2034802582370805,-4.44003648602127,-4.806218636459051
4,450,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-2.858058892596333,-6.517458438873291,-6.517458438873291,-6.422121047973633,-6.1077117919921875,-6.517458438873291,-6.86950896967315,-7.550053022359411,-7.003047366477309
4,451,CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.184000015258789,-2.858058892596333,-4.622773170471191,-4.622773170471191,-4.943638801574707,-4.768679141998291,-4.622773170471191,-4.519683780810498,-5.061528125131885,-4.75440143668809
4,453,CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Nc2ccccc21,-4.749000072479248,-2.858058892596333,-4.569173812866211,-4.569173812866211,-4.494427680969238,-4.695760726928711,-4.569173812866211,-4.2958621987934595,-4.391230117922108,-4.557456598520876
4,455,CCCC1CCCC1,C1CCCC1,-4.739999771118164,-2.858058892596333,-4.23977518081665,-4.23977518081665,-3.602694272994995,-3.9512152671813965,-4.23977518081665,-4.005442176246861,-4.328769977081389,-4.543656679072142
4,456,CCOC(=O)c1cncn1C(C)c2ccccc2,c1ccc(Cn2ccnc2)cc1,-4.735000133514404,-2.858058892596333,-2.339205741882324,-2.339205741882324,-3.200503349304199,-2.3595027923583984,-2.339205741882324,-3.2714523297399314,-2.8789579799363314,-2.7907656889876313
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,-2.858058892596333,-6.220158576965332,-6.220158576965332,-6.017169952392578,-6.294620513916016,-6.220158576965332,-7.0874278058912825,-7.165010638274839,-7.916264161382864
4,468,CNC(=O)Oc1cccc2CC(C)(C)Oc12,c1ccc2c(c1)CCO2,-2.799999952316284,-2.858058892596333,-2.32014799118042,-2.32014799118042,-1.712462067604065,-2.8521759510040283,-2.32014799118042,-2.8606726375660703,-2.2353152537556684,-2.16617300839629
4,471,c1ccccc1C(O)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-2.549999952316284,-2.858058892596333,-2.4878108501434326,-2.4878108501434326,-3.3480162620544434,-2.082765579223633,-2.4878108501434326,-3.300508851189365,-3.1952863600916324,-3.060089844853933
4,476,CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,c1cncnc1,-1.9500000476837158,-2.858058892596333,-1.2729883193969727,-1.2729883193969727,-1.5596808195114136,-1.958010196685791,-1.2729883193969727,-2.3826104174974336,-2.42563073818161,-2.9006356381592644
4,481,ON=Cc1ccc(o1)N(=O)=O ,c1ccoc1,-2.190000057220459,-2.858058892596333,-2.1204705238342285,-2.1204705238342285,-1.0663366317749023,-1.5078409910202026,-2.1204705238342285,-2.2406930462093886,-1.6444671671333564,-1.8429508336470988
4,483,Nc1nc[nH]n1,c1nc[nH]n1,0.5220000147819519,-2.858058892596333,0.3738515377044678,0.3738515377044678,-0.3271520137786865,-0.516542911529541,0.3738515377044678,-0.5072626418077721,0.20186921332599148,0.7104017821401477
4,486,CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,O=c1[nH]c2ccccc2o1,-5.232999801635742,-2.858058892596333,-5.1094512939453125,-5.1094512939453125,-5.904370307922363,-5.416364669799805,-5.1094512939453125,-5.500606580214496,-5.010023454755071,-5.580811150802325
4,495,Nc1cc(nc(N)n1=O)N2CCCCC2 ,c1cc(N2CCCCC2)nc[nH+]1,-1.9889999628067017,-2.858058892596333,-2.5671603679656982,-2.5671603679656982,-3.251746892929077,-3.1410248279571533,-2.5671603679656982,-2.4271538432001893,-2.47476000373885,-1.5476773182195707
4,498,OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-5.665999889373779,-2.858058892596333,-5.806185722351074,-5.806185722351074,-6.724361896514893,-5.98929500579834,-5.806185722351074,-6.264357535473808,-6.458755277865896,-6.690481191900738
4,504,CC1=C(CCCO1)C(=O)Nc2ccccc2 ,O=C(Nc1ccccc1)C1=COCCC1,-2.559999942779541,-2.858058892596333,-2.59975528717041,-2.59975528717041,-2.2145004272460938,-3.012958526611328,-2.59975528717041,-3.278170949580529,-2.9753956223793274,-2.860629145074414
4,521,CC1CCCCC1NC(=O)Nc2ccccc2,O=C(Nc1ccccc1)NC1CCCCC1,-4.110000133514404,-2.858058892596333,-4.525534152984619,-4.525534152984619,-4.233186721801758,-4.539822101593018,-4.525534152984619,-3.8496334214768115,-3.9294682371323066,-3.912316810636649
4,523,O=Cc1ccco1,c1ccoc1,-0.10000000149011612,-2.858058892596333,-0.33249640464782715,-0.33249640464782715,-0.4247252941131592,-0.6304059028625488,-0.33249640464782715,-0.7238251282724963,-0.15563622472007504,0.3781123395842642
4,525,O=Cc2ccc1OCOc1c2 ,c1ccc2c(c1)OCO2,-1.6299999952316284,-2.858058892596333,-2.131093740463257,-2.131093740463257,-0.9700638055801392,-1.8645741939544678,-2.131093740463257,-1.6339923151745541,-1.8486311333281478,-1.6541642728795007
4,529,CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,c1ccc2c(c1)CCO2,-4.710000038146973,-2.858058892596333,-3.69464373588562,-3.69464373588562,-2.9230780601501465,-4.395668029785156,-3.69464373588562,-5.898529006676968,-5.5776492023732915,-5.112318411615284
4,530,O2c1ccccc1N(C)C(=O)c3cccnc23 ,O=C1Nc2ccccc2Oc2ncccc21,-3.671999931335449,-2.858058892596333,-2.915109872817993,-2.915109872817993,-2.7749338150024414,-3.132497787475586,-2.915109872817993,-3.2986557059343955,-3.0458205401035285,-3.5880751780560605
4,541,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.816999912261963,-2.858058892596333,-4.441070079803467,-4.441070079803467,-4.7180986404418945,-3.896364688873291,-4.441070079803467,-4.6696443563618875,-4.607383723807716,-4.523265188625278
4,543,OC(C(=O)c1ccccc1)c2ccccc2,O=C(Cc1ccccc1)c1ccccc1,-2.8499999046325684,-2.858058892596333,-2.1895670890808105,-2.1895670890808105,-3.162848949432373,-2.17984676361084,-2.1895670890808105,-3.3624200446287364,-2.9862388581498815,-2.935482025906745
4,546,Cc2c(N)c(=O)n(c1ccccc1)n2C,O=c1cc[nH]n1-c1ccccc1,-0.6240000128746033,-2.858058892596333,-2.0753390789031982,-2.0753390789031982,-2.862847328186035,-2.4544553756713867,-2.0753390789031982,-2.0492755581511535,-2.296881386563979,-1.8596406750903927
4,561,CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,O=c1oc2ccccc2cc1Cc1ccccc1,-3.8929998874664307,-2.858058892596333,-3.7290282249450684,-3.7290282249450684,-4.16424560546875,-3.426504135131836,-3.7290282249450684,-4.574706130591581,-4.4273631296366,-4.503222658900368
4,562,c1ccccc1C(O)C(O)c2ccccc2,c1ccc(CCc2ccccc2)cc1,-1.9299999475479126,-2.858058892596333,-1.7785305976867676,-1.7785305976867676,-3.0920674800872803,-1.430791974067688,-1.7785305976867676,-3.151589431145057,-3.0585810395252992,-2.83555299346423
4,571,O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,O=C1CC(=O)NC(=O)N1,-2.390000104904175,-2.858058892596333,-2.9088056087493896,-2.9088056087493896,-3.6561660766601562,-3.0361485481262207,-2.9088056087493896,-1.7584573879005791,-2.517606764637684,-2.8308804716589204
4,576,CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C2CCC1(O)C(=O)CO,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-3.180000066757202,-2.858058892596333,-4.269226551055908,-4.269226551055908,-3.6909291744232178,-3.5137929916381836,-4.269226551055908,-4.583479754031119,-3.068734844323032,-3.369052711601418
4,583,CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,O=c1oc2ccccc2cc1Cc1ccccc1,-5.839000225067139,-2.858058892596333,-4.250306129455566,-4.250306129455566,-4.771178245544434,-4.043218612670898,-4.250306129455566,-5.013197419222026,-5.128871560115662,-4.772475944191657
4,591,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.290999889373779,-2.858058892596333,-6.53016471862793,-6.53016471862793,-6.005802154541016,-6.477563858032227,-6.53016471862793,-6.772314961926627,-6.954889880324166,-8.107989974610774
4,592,CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,O=C(Nc1ccccn1)C1=Cc2ccccc2S(=O)(=O)N1,-4.159999847412109,-2.858058892596333,-3.344522714614868,-3.344522714614868,-2.778662919998169,-3.4371886253356934,-3.344522714614868,-3.5177912042527755,-3.1443599916213443,-3.4495080891507954
4,594,C1CCCC1,C1CCCC1,-2.640000104904175,-2.858058892596333,-2.464022636413574,-2.464022636413574,-1.8953567743301392,-2.277600049972534,-2.464022636413574,-2.4315131632387352,-2.510692263726836,-2.7959643666428153
4,602,Sc2nc1ccccc1s2 ,c1ccc2scnc2c1,-3.180000066757202,-2.858058892596333,-3.441495656967163,-3.441495656967163,-2.860877752304077,-2.984494686126709,-3.441495656967163,-1.995491571555137,-2.2842001490565753,-1.6214418787286053
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,-2.858058892596333,-4.175463676452637,-4.175463676452637,-3.8479435443878174,-3.7897233963012695,-4.175463676452637,-4.813997810225574,-3.612481359325901,-4.154527085668398
4,621,ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,C1=CNC=CN1,-4.190000057220459,-2.858058892596333,-3.4383857250213623,-3.4383857250213623,-5.0601677894592285,-2.9389262199401855,-3.4383857250213623,-4.155002717833087,-3.719457320672337,-3.698241783728792
4,624,CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,O=C1CCC2C1CCC1c3ccccc3CCC12,-3.9549999237060547,-2.858058892596333,-4.358021259307861,-4.358021259307861,-4.365726470947266,-4.011240005493164,-4.358021259307861,-4.772486708049657,-4.739608241345513,-5.259247461670983
4,625,CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,S=C1Nc2ccccc2Nc2ncccc21,-4.705999851226807,-2.858058892596333,-4.176074028015137,-4.176074028015137,-4.836179733276367,-4.834469318389893,-4.176074028015137,-4.059004335832045,-4.411336780909506,-4.345945444729093
4,626,CC1CO1,C1CO1,-0.5899999737739563,-2.858058892596333,-0.4576151371002197,-0.4576151371002197,-0.018500804901123047,-0.5843017101287842,-0.4576151371002197,0.08496273643485885,0.44340758788698004,0.9801199795104886
4,637,c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,-8.699000358581543,-2.858058892596333,-8.068939208984375,-8.068939208984375,-7.395305156707764,-7.924105167388916,-8.068939208984375,-8.015610577307863,-8.276412532540457,-8.531486146784918
4,649,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,O=C1CC(=O)NC(=O)N1,-1.7079999446868896,-2.858058892596333,-2.1231095790863037,-2.1231095790863037,-2.923510789871216,-2.578568696975708,-2.1231095790863037,-1.433946303837077,-2.350254374614093,-1.864702423321138
4,660,Clc2ccc1oc(=O)[nH]c1c2,O=c1[nH]c2ccccc2o1,-2.8310000896453857,-2.858058892596333,-3.0745487213134766,-3.0745487213134766,-2.400435447692871,-3.262056350708008,-3.0745487213134766,-2.3473698814196684,-2.408922107492984,-2.891852255597048
4,672,ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,c1ccc(Cc2ccccc2)cc1,-6.510000228881836,-2.858058892596333,-6.436546325683594,-6.436546325683594,-6.3490705490112305,-6.0755181312561035,-6.436546325683594,-6.86950896967315,-7.498362989725888,-7.003047366477309
4,675,CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,O=C1C2CC2C(=O)N1c1ccccc1,-4.800000190734863,-2.858058892596333,-4.396054267883301,-4.396054267883301,-4.503420829772949,-4.825583457946777,-4.396054267883301,-4.085986703484737,-4.065966072932754,-4.044131980657549
4,682,Cc1c2ccccc2cc3ccccc13,c1ccc2cc3ccccc3cc2c1,-5.889999866485596,-2.858058892596333,-5.593918800354004,-5.593918800354004,-5.37617826461792,-5.646627426147461,-5.593918800354004,-5.60777899639139,-5.785972831137599,-5.913987213537912
4,683,Cc1cc(=O)n(c2ccccc2)n1C,O=c1cc[nH]n1-c1ccccc1,0.7149999737739563,-2.858058892596333,-2.006412982940674,-2.006412982940674,-2.7468814849853516,-2.6838505268096924,-2.006412982940674,-1.903508063132465,-2.415835327562448,-2.788674617786855
4,691,O=C1NC(=O)NC(=O)C1(CC)CC=C,O=C1CC(=O)NC(=O)N1,-1.6139999628067017,-2.858058892596333,-1.82590651512146,-1.82590651512146,-2.2747676372528076,-2.3439722061157227,-1.82590651512146,-1.2751241185012976,-2.371541394728536,-1.9679129725375502
4,694,c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,c1ccc(Cc2ccccc2)cc1,-4.53000020980835,-2.858058892596333,-4.658261299133301,-4.658261299133301,-5.036896228790283,-5.06702184677124,-4.658261299133301,-4.990905386466183,-4.812168174804203,-4.257937294494369
4,695,CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.8499999046325684,-2.858058892596333,-4.456905364990234,-4.456905364990234,-3.6245107650756836,-3.3757121562957764,-4.456905364990234,-4.463955428026482,-3.4935755529691868,-4.066590426603292
4,701,CCC1(C(C)C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.2100000381469727,-2.858058892596333,-2.0626325607299805,-2.0626325607299805,-2.4484217166900635,-2.219064950942993,-2.0626325607299805,-1.289117620647703,-2.4122359204932295,-2.4544229004790123
4,702,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,O=C1C=C2CCC3C4CCCC4CC(=O)C3C2CC1,-4.210000038146973,-2.858058892596333,-4.096147537231445,-4.096147537231445,-3.8877367973327637,-3.506476402282715,-4.096147537231445,-4.824932293159337,-4.033172400795278,-3.7685031612862185
4,706,c1ccoc1,c1ccoc1,-0.8199999928474426,-2.858058892596333,0.7407610416412354,0.7407610416412354,-0.3666696548461914,-0.12426948547363281,0.7407610416412354,-0.5324904864582027,-0.14685470083032162,0.4921798607302786
4,708,CN(C)C(=O)NC1CC2CC1C3CCCC23,C1CC2C3CCC(C3)C2C1,-3.1710000038146973,-2.858058892596333,-4.798984050750732,-4.798984050750732,-3.7644941806793213,-3.849478244781494,-4.798984050750732,-2.6219935832942856,-2.3801983078097297,-2.9394796578036444
4,711,CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,O=C1C=CC2C(=C1)CCC1C3CCCC3CCC21,-4.369999885559082,-2.858058892596333,-4.525137901306152,-4.525137901306152,-3.8584024906158447,-3.815058469772339,-4.525137901306152,-4.9877353950745675,-3.831572305330799,-3.67170364560361
4,717,CCC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.369999885559082,-2.858058892596333,-4.801189422607422,-4.801189422607422,-5.227919578552246,-5.212335586547852,-4.801189422607422,-4.912484151766053,-5.127064473754831,-5.03640172632872
4,718,c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61,-9.331999778747559,-2.858058892596333,-10.284624099731445,-10.284624099731445,-9.0736722946167,-9.98650074005127,-10.284624099731445,-10.128467367590988,-8.462474597749255,-8.393200838487997
4,721,CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,c1ccc(Cc2ccccc2)cc1,-2.9800000190734863,-2.858058892596333,-3.547457456588745,-3.547457456588745,-4.166594505310059,-3.017549753189087,-3.547457456588745,-4.066881125680611,-3.816612753369506,-3.937612750077933
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,-2.858058892596333,-2.1637473106384277,-2.1637473106384277,-0.14896273612976074,-2.472271203994751,-2.1637473106384277,0.49546952952727885,-2.082206650316982,-2.3461828508589666
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,-2.858058892596333,-6.606517791748047,-6.606517791748047,-6.275140762329102,-6.651640892028809,-6.606517791748047,-7.545987273207546,-7.288898669163379,-7.814621530762528
4,745,CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,O=C1CC(=O)N2c3ccccc3N=CN12,-3.5380001068115234,-2.858058892596333,-3.4009971618652344,-3.4009971618652344,-4.14127254486084,-3.8827831745147705,-3.4009971618652344,-3.140190072383989,-3.6005836891256306,-2.5726551153481605
4,749,CC1(C)C2CCC1(C)C(O)C2,C1CC2CCC1C2,-2.319999933242798,-2.858058892596333,-3.0165247917175293,-3.0165247917175293,-3.0293827056884766,-2.983560085296631,-3.0165247917175293,-2.24806280930129,-1.9698270551548125,-2.089543698665192
4,750,CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1O,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.019999980926514,-2.858058892596333,-4.423695087432861,-4.423695087432861,-4.764861583709717,-4.524897575378418,-4.423695087432861,-4.5554460659870575,-4.282142934565189,-4.4327990517257465
4,768,c1ccc2cc3ccccc3cc2c1,c1ccc2cc3ccccc3cc2c1,-6.349999904632568,-2.858058892596333,-5.516845703125,-5.516845703125,-5.126986980438232,-5.358637809753418,-5.516845703125,-5.239393632674323,-5.108785365301465,-5.229468918461068
4,771,C1CCCCCCC1,C1CCCCCCC1,-4.150000095367432,-2.858058892596333,-3.658607244491577,-3.658607244491577,-3.2949156761169434,-3.347842216491699,-3.658607244491577,-4.1220840653428485,-4.296031448892815,-4.55550924803699
4,772,O=C1NC(=O)NC(=O)C1(CC=C)CC=C,O=C1CC(=O)NC(=O)N1,-2.0769999027252197,-2.858058892596333,-1.958254337310791,-1.958254337310791,-2.758732557296753,-2.662109136581421,-1.958254337310791,-1.438559581870793,-2.4497397637056793,-1.949550827942672
4,775,Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,O=C(Nc1ccccc1)N(Cc1ccccc1)C1CCCC1,-5.914999961853027,-2.858058892596333,-5.710216522216797,-5.710216522216797,-5.762943744659424,-5.789972305297852,-5.710216522216797,-6.258464348045523,-5.7750273141614965,-5.69954751489307
4,778,COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,O=c1ccoc2cc3occc3cc12,-3.0209999084472656,-2.858058892596333,-3.9542884826660156,-3.9542884826660156,-2.0860328674316406,-3.666574478149414,-3.9542884826660156,-2.984958751794723,-3.749792356356471,-4.572067500788521
4,779,O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,O=C1CC(=O)NC(=O)N1,-2.6579999923706055,-2.858058892596333,-2.9660909175872803,-2.9660909175872803,-3.630255699157715,-3.076167345046997,-2.9660909175872803,-1.7584573879005791,-2.530435137469776,-2.8308804716589204
4,790,c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,O=C1C=CC2=C3c4ccccc4OCC3CC2=C1,-2.700000047683716,-2.858058892596333,-4.242667198181152,-4.242667198181152,-2.259723663330078,-4.014108657836914,-4.242667198181152,-4.014014089756651,-2.967438035370339,-2.932362505078089
4,795,c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,-5.400000095367432,-2.858058892596333,-5.187337875366211,-5.187337875366211,-5.262001037597656,-5.460494041442871,-5.187337875366211,-5.156533353542459,-5.901987370848659,-6.139540843502351
4,805,O=C1CCC(=O)N1,O=C1CCC(=O)N1,0.30000001192092896,-2.858058892596333,0.09252786636352539,0.09252786636352539,-0.10104608535766602,-0.6687226295471191,0.09252786636352539,0.3074368151566471,-0.1461282397563121,0.12519520165319478
4,807,CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,c1cncnc1,-4.159999847412109,-2.858058892596333,-2.932634115219116,-2.932634115219116,-3.2110507488250732,-3.181476593017578,-2.932634115219116,-3.1977038826504316,-3.436893093667335,-2.608432858948766
4,809,O2c1ccccc1N(CC)C(=O)c3ccccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.680000066757202,-2.858058892596333,-4.2950286865234375,-4.2950286865234375,-3.5443532466888428,-4.355232238769531,-4.2950286865234375,-4.291513210383657,-4.083718300353914,-4.704407570088257
4,819,c1ccc2cc3cc4ccccc4cc3cc2c1,c1ccc2cc3cc4ccccc4cc3cc2c1,-8.600000381469727,-2.858058892596333,-7.363300800323486,-7.363300800323486,-6.5582170486450195,-6.999507427215576,-7.363300800323486,-6.934770560272968,-7.320683423629741,-7.800306477310882
4,823,CCCCCC1CCCC1,C1CCCC1,-6.079999923706055,-2.858058892596333,-4.98616886138916,-4.98616886138916,-4.400259971618652,-4.92660665512085,-4.98616886138916,-5.17657373660724,-5.151479873296446,-5.527976592816718
4,825,O=C1NC(=O)NC(=O)C1(CC)C(C)C,O=C1CC(=O)NC(=O)N1,-2.1480000019073486,-2.858058892596333,-2.0626327991485596,-2.0626327991485596,-2.4484214782714844,-2.219064712524414,-2.0626327991485596,-1.2891176206476604,-2.4122359204932295,-2.4544229004790123
4,846,O=C1CNC(=O)N1 ,O=C1CNC(=O)N1,-0.4000000059604645,-2.858058892596333,-0.25533628463745117,-0.25533628463745117,-0.08780407905578613,-0.7730040550231934,-0.25533628463745117,-0.08120812461037197,-0.02864746177658714,0.2715336441313715
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,-2.858058892596333,-4.910453796386719,-4.910453796386719,-5.269999027252197,-4.698732852935791,-4.910453796386719,-7.147752777947391,-5.262434156651221,-5.785705165308613
4,855,Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,c1ccc(Cc2ccccc2)cc1,-7.150000095367432,-2.858058892596333,-6.802761077880859,-6.802761077880859,-6.93461275100708,-6.694305419921875,-6.802761077880859,-7.415573631073103,-7.907057605195696,-7.746814753555275
4,863,CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,O=C1COC(=O)N1c1ccccc1,-4.925000190734863,-2.858058892596333,-4.4825592041015625,-4.4825592041015625,-4.280523777008057,-4.755489349365234,-4.4825592041015625,-4.517448544340128,-3.9985856451962998,-4.166201677865551
4,865,c1ccc2c(c1)c3ccccc3c4ccccc24,c1ccc2c(c1)c1ccccc1c1ccccc21,-6.72599983215332,-2.858058892596333,-7.001491069793701,-7.001491069793701,-6.560771942138672,-6.811848163604736,-7.001491069793701,-6.934770560272968,-7.284180525030404,-7.800306477310882
4,883,CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.880000114440918,-2.858058892596333,-4.2345452308654785,-4.2345452308654785,-3.9284322261810303,-3.551151990890503,-4.2345452308654785,-5.079193557785333,-4.0458155140469945,-3.867850683116894
4,889,O=C1NC(=O)NC(=O)C1(C)CC,O=C1CC(=O)NC(=O)N1,-1.2280000448226929,-2.858058892596333,-1.4759196043014526,-1.4759196043014526,-1.133387804031372,-1.675927996635437,-1.4759196043014526,-1.0336750594636772,-2.0424752637551173,-1.3429498180288206
4,891,C(c1ccccc1)c2ccccc2,c1ccc(Cc2ccccc2)cc1,-4.079999923706055,-2.858058892596333,-4.303438186645508,-4.303438186645508,-3.9057235717773438,-3.838200569152832,-4.303438186645508,-4.472896159178918,-4.56727740039428,-4.642175377364761
4,893,CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,c1ccc(CNc2ccccc2)cc1,-6.78000020980835,-2.858058892596333,-6.92930793762207,-6.92930793762207,-6.8644561767578125,-6.849085807800293,-6.92930793762207,-7.5400353300633345,-6.426006951771713,-7.0673448238058905
4,898,O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.253000020980835,-2.858058892596333,-2.4337892532348633,-2.4337892532348633,-3.293390989303589,-2.6928725242614746,-2.4337892532348633,-1.7836810669772536,-2.2529711879699166,-2.4170324302018438
4,900,CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,O=C1CC(=O)NC(=O)N1,-2.6470000743865967,-2.858058892596333,-3.4581851959228516,-3.4581851959228516,-3.7522969245910645,-3.6514742374420166,-3.4581851959228516,-2.253313914244986,-2.5956494508234678,-2.7649276350355976
4,901,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-6.025000095367432,-2.858058892596333,-5.468516826629639,-5.468516826629639,-5.305199146270752,-5.70231294631958,-5.468516826629639,-5.9918670107394,-6.171220913115006,-5.801383122383739
4,916,c2ccc1[nH]ncc1c2 ,c1ccc2[nH]ncc2c1,-2.1600000858306885,-2.858058892596333,-1.0449163913726807,-1.0449163913726807,-1.903435230255127,-0.8350448608398438,-1.0449163913726807,-1.5767631479674282,-0.8963174029028428,-1.202813002081704
4,935,c2ccc1NCCc1c2 ,c1ccc2c(c1)CCN2,-1.0399999618530273,-2.858058892596333,-2.6492505073547363,-2.6492505073547363,-2.1163883209228516,-2.6407244205474854,-2.6492505073547363,-1.5652265212550152,-1.2505457522908439,-1.1779606555728661
4,938,Nc1nc(O)nc2nc[nH]c12 ,c1ncc2[nH]cnc2n1,-3.4010000228881836,-2.858058892596333,-2.763883590698242,-2.763883590698242,-1.2380772829055786,-2.4618449211120605,-2.763883590698242,-2.806540759764241,-2.0134416271362983,-2.9552624304916213
4,939,OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,O=c1oc2ccccc2cc1C(CCc1ccc(-c2ccccc2)cc1)c1ccccc1,-4.445000171661377,-2.858058892596333,-6.201808452606201,-6.201808452606201,-8.351564407348633,-6.798209190368652,-6.201808452606201,-6.4829961971859635,-7.098927201636253,-7.964440321968833
4,949,COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,O=C(c1ccccc1)c1ccc2nc[nH]c2c1,-3.880000114440918,-2.858058892596333,-4.750256538391113,-4.750256538391113,-3.726896286010742,-4.864871978759766,-4.750256538391113,-4.2921313100749945,-4.171045551630239,-4.344789313427746
4,961,CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-5.283999919891357,-2.858058892596333,-4.589436054229736,-4.589436054229736,-5.011299133300781,-4.963585376739502,-4.589436054229736,-4.869346352221259,-5.065264798120846,-5.029636915002178
4,966,CC12CC(O)C3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-3.240000009536743,-2.858058892596333,-4.428718090057373,-4.428718090057373,-4.386567115783691,-3.529418706893921,-4.428718090057373,-4.687547927940672,-3.9101541166840095,-4.123497739530536
4,971,O=C1NC(=O)NC(=O)C1(C)C,O=C1CC(=O)NC(=O)N1,-1.7419999837875366,-2.858058892596333,-1.1097830533981323,-1.1097830533981323,-0.5724573135375977,-1.4236412048339844,-1.1097830533981323,-1.011504775871332,-1.6991745292149965,-1.3009510479134123
4,977,Cc2cccc3sc1nncn1c23 ,c1ccc2c(c1)sc1nncn12,-2.069999933242798,-2.858058892596333,-3.3488287925720215,-3.3488287925720215,-2.772597312927246,-3.0932397842407227,-3.3488287925720215,-2.0174888592108164,-2.954243610133372,-3.3254918739757797
4,986,CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,O=C(OCc1cccc(Oc2ccccc2)c1)C1CC1,-5.239999771118164,-2.858058892596333,-6.537481307983398,-6.537481307983398,-5.852385997772217,-6.544951438903809,-6.537481307983398,-6.516417792452531,-6.697634928765753,-6.792527359311238
4,987,CN(C)C(=O)NC1CCCCCCC1,C1CCCCCCC1,-2.2179999351501465,-2.858058892596333,-3.049765110015869,-3.049765110015869,-3.157306671142578,-2.7469024658203125,-3.049765110015869,-2.1579409626634476,-2.7845033561841284,-2.8616756813786384
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,-2.858058892596333,-7.810957908630371,-7.810957908630371,-8.010393142700195,-6.944767951965332,-7.810957908630371,-6.7401538389125495,-8.493112464880932,-8.505675710031134
4,991,CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,O=c1cc[nH]n1-c1ccccc1,-0.36399999260902405,-2.858058892596333,-2.4249422550201416,-2.4249422550201416,-3.2932727336883545,-2.932253122329712,-2.4249422550201416,-2.1709465628877798,-2.501262733358812,-2.5167899951176804
4,995,CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.570000171661377,-2.858058892596333,-4.175344467163086,-4.175344467163086,-4.11539363861084,-3.9551634788513184,-4.175344467163086,-4.446652134578018,-3.915414452945116,-3.8435202598950675
4,996,CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,c1ccc(Cc2ccccc2)cc1,-4.929999828338623,-2.858058892596333,-4.991130828857422,-4.991130828857422,-5.84322452545166,-5.420328140258789,-4.991130828857422,-5.4758147797058445,-5.717157675705261,-6.22792850113821
4,1002,C1CCC2CCCCC2C1,C1CCC2CCCCC2C1,-5.190000057220459,-2.858058892596333,-4.635837078094482,-4.635837078094482,-3.872908592224121,-4.310768127441406,-4.635837078094482,-4.327774315777463,-4.47728797089486,-4.591834066269937
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,-2.858058892596333,-4.295297145843506,-4.295297145843506,-3.7410738468170166,-3.8389620780944824,-4.295297145843506,-4.8004399065628025,-3.611092707994281,-3.4299391137941044
4,1019,ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,c1ccc(Cc2ccccc2)cc1,-7.199999809265137,-2.858058892596333,-6.517458438873291,-6.517458438873291,-6.422121047973633,-6.1077117919921875,-6.517458438873291,-6.86950896967315,-7.550053022359411,-7.003047366477309
4,1030,CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,C1CC2CCC3C4CC5SC5CC4CCC3C2C1,-5.409999847412109,-2.858058892596333,-6.0413289070129395,-6.0413289070129395,-5.241249084472656,-6.104660987854004,-6.0413289070129395,-5.259978060339792,-5.132266884777911,-5.041460759303918
4,1036,O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,O=C1CC(=O)NC(=O)N1,-2.5929999351501465,-2.858058892596333,-2.758409261703491,-2.758409261703491,-3.767157793045044,-3.051957845687866,-2.758409261703491,-1.980210666459941,-2.2924108514971837,-2.9341826468123258
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,-2.858058892596333,-4.793885231018066,-4.793885231018066,-5.006893157958984,-4.521681785583496,-4.793885231018066,-5.502262970862363,-5.613098440737952,-5.773121932264149
4,1059,C1CCC=CCC1,C1=CCCCCC1,-3.180000066757202,-2.858058892596333,-3.02801775932312,-3.02801775932312,-2.3002495765686035,-2.8750736713409424,-3.02801775932312,-3.173486703314923,-3.3001308157708906,-3.2708717147230923
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,-2.858058892596333,-4.464444160461426,-4.464444160461426,-4.01786470413208,-4.054484844207764,-4.464444160461426,-5.362419469818436,-4.068143996521594,-4.228106532936051
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,-2.858058892596333,-4.379437446594238,-4.379437446594238,-4.15266752243042,-3.9592528343200684,-4.379437446594238,-4.958318766056822,-4.5219136372773105,-4.461588441277565
4,1084,CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,O=C1C=C2CCC3C4CCCC4CCC3C2CC1,-4.800000190734863,-2.858058892596333,-4.881782054901123,-4.881782054901123,-5.057834625244141,-5.051024436950684,-4.881782054901123,-4.458485493959019,-4.636758184874895,-4.148184588561893
4,1093,O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,O=C1NC(=O)C2(CCCCCCC2)C(=O)N1,-2.9820001125335693,-2.858058892596333,-2.9513447284698486,-2.9513447284698486,-2.824695587158203,-2.7227330207824707,-2.9513447284698486,-2.4998920352086333,-2.572225220485497,-3.201452435973049
4,1096,O=C(c1ccccc1)c2ccccc2,O=C(c1ccccc1)c1ccccc1,-3.119999885559082,-2.858058892596333,-3.4788289070129395,-3.4788289070129395,-3.205246925354004,-3.3841447830200195,-3.4788289070129395,-3.7737247749170297,-3.3085632739463455,-3.355323110915461
4,1102,CC1CCCC1,C1CCCC1,-3.299999952316284,-2.858058892596333,-3.1528303623199463,-3.1528303623199463,-2.4224905967712402,-2.9686741828918457,-3.1528303623199463,-2.81726929644247,-3.002932097530554,-3.087674968810401
4,1104,O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,O=C1Nc2ccccc2Oc2ccccc21,-3.927999973297119,-2.858058892596333,-3.871748447418213,-3.871748447418213,-3.567753791809082,-4.134640693664551,-3.871748447418213,-4.015833979515294,-3.8918205653466877,-4.976468844838845
4,1109,Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,c1ccc(Cc2ccccc2)cc1,-3.953000068664551,-2.858058892596333,-2.8465514183044434,-2.8465514183044434,-4.172922134399414,-3.498748302459717,-2.8465514183044434,-4.160010685750878,-4.6023321747467625,-4.5819006165831695
4,1110,CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,O=C(Nc1ccccc1)Oc1ccccc1,-4.631999969482422,-2.858058892596333,-4.022299766540527,-4.022299766540527,-3.2495007514953613,-4.459912300109863,-4.022299766540527,-4.822462235758538,-4.738800891142991,-5.154756596551163
4,1111,O=C1c2ccccc2C(=O)c3ccccc13,O=C1c2ccccc2C(=O)c2ccccc21,-5.190000057220459,-2.858058892596333,-4.085372447967529,-4.085372447967529,-3.483635425567627,-4.009646415710449,-4.085372447967529,-3.5269631107632495,-3.164760989465726,-3.789862963656917
4,1115,O=C1NC(=O)C(=O)N1 ,O=C1NC(=O)C(=O)N1,-0.4000000059604645,-2.858058892596333,-1.1093506813049316,-1.1093506813049316,-0.04812359809875488,-1.2400199174880981,-1.1093506813049316,-0.8818932333667409,-0.7643188989823435,-0.7914349862864561