path: root/data/training_log10-cv-2.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
OCC1OC2OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(CO)OC(C(C3O)O)OC3C(OC(OC4C(OC(OC5C(OC(OC1C(C2O)O)C(O)C5O)CO)C(O)C4O)CO)C(O)C3O)CO,-1.090612093921752,-0.1491266997426143,-2.7259581958728054,0.5447340080293015
OCC(CCl)O,-0.98594948976571,1.28425735093239,-2.1301949317444686,0.1582959522130487
OCC(CO)O,-0.9161670722533277,-1.8735472827377653,-2.0234834426799413,0.19114929817328563
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.7580286776209878,0.47171335503894035,-1.3495761408331686,-0.16648121440880703
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6584111295790915,0.5145909236774223,-1.834673887762718,0.5178516286045349
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5747936078572655,-1.2234180569052944,-2.5611223972978943,1.4115351815833632
ClCCP(=O)(O)O,-0.5399785753194555,0.01317015194810528,-1.0448683592765344,-0.03508879136237664
CCCOC(=O)c1ccc(cc1)O,-0.5193224699246768,-0.9203372888854956,-2.561615291679976,1.5229703518306223
CC1CCC(C(C1)O)C(C)C,-0.5130461821833435,-0.5791888919086445,-2.646391179144618,1.620298814777931
OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5091408721749914,0.024388995821753138,-2.3260805078093956,1.307798763459413
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.32980992096542866,1.5677685143097857,-2.0850284791153015,1.425408637184444
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.30368581304505354,-1.2981322917796099,-2.080477623992081,1.4731059979019738
ClCC[N+](C)(C)C.[Cl-],-0.2740883677158117,0.10193883123023993,-1.2752379596775045,0.7270612242458812
OC(=O)c1ccc(cc1N)N(=O)=O,-0.26738640939941494,-0.8133274093241547,-1.8769906051201857,1.3422177863213558
CCCOC(=O)NCCCN(C)C.Cl,-0.2462003280719909,0.17556824925514547,-1.7696108269133641,1.2772101707693824
C[N]1(C)CCCCC1,-0.2437007627285271,-0.11839701195157529,-1.5296991127733413,1.0422975873162872
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.2405499427512214,-0.9503599855766129,-1.8826084898432804,1.4015086043408376
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.22903013872573622,0.26105304667829976,-1.6216810607804173,1.1636207833289447
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.2270744883838097,0.29065370490612896,-2.286350082152726,1.8322011053851066
CCOC(=O)c1ccccc1C(=O)OCC,-0.18549190934495602,-1.300073495267144,-1.9091556701161196,1.5381718514262075
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.18106876177898285,-0.08253405287271362,-1.0447885912636323,0.6826510677056665
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.1796489920390966,-0.3335681749239878,-2.0634545630541155,1.704156578975922
OCC(C1OC(=O)C(=C1O)O)O,-0.17372997954247482,-1.0921270756293922,-3.1794863812087786,2.8320264221238287
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,-0.14875428827297796,0.742513420926119,-1.3684342080994607,1.0709256315535047
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.12591511378923942,0.00221620394895718,-2.2817212342836277,2.029891006705149
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.12571294751048126,0.4613885686555222,-1.565617067341546,1.3141911723205835
Oc1ccccc1c1ccccc1,-0.10432200086696122,-0.4941128329258674,-1.4212452762528385,1.212601274518916
Oc1ccccc1,-0.05917483113476666,-0.5629111450476486,-1.7432409339158368,1.6248912716463035
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.05345587602900348,0.829269030662141,-1.757172669504683,1.6502609174466762
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.05171842220315512,3.207356212694859,-2.120563144191557,2.0171262997852466
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,-0.05125876420180803,3.066963437904847,-1.831785657243851,1.7292681288402347
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.03966349212904822,-0.07532793416325864,-1.5794618340376418,1.5001348497795455
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.014463122641583549,-0.6097651056927426,-2.034307463255949,2.0053812179727815
Nc1ccc(c(c1)N)O,-0.010203168745501647,0.6959836634792338,-1.374980606333821,1.3545742688428175
CC=Cc1ccc(cc1)OC,-0.009576415796408617,-0.3657125618924928,-1.2399027415143662,1.2207499099215489
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.003136909671055243,-0.07509896249967626,-1.369884095356562,1.3761579146986724
CCCOC(=O)NCCCN(C)C,0.004746486884104711,-0.557735717818272,-1.0689091446956025,1.078402118463812
OCCO,0.01242975668570588,-1.1709068089307477,-2.8488570647715825,2.873716578142994
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.02186789886278223,-0.5235904048292048,-1.603855604629991,1.6475914023555556
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,0.04020437870772243,1.8563607647254567,-1.8186975187657002,1.899106276181145
Nc1ccc(cc1)O,0.043772104233224064,-0.7983951029360405,-1.3454654291907202,1.4330096376571682
Oc1cccc2c1nccc2,0.08066544776925845,0.00650645523101598,-1.2376251445283963,1.3989560400669134
ClCC[N+](C)(C)C,0.08128725559824895,-0.025387799890407722,-1.1602158191889822,1.32279033038548
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.09195088706461124,-0.1774499209718248,-1.638322597992307,1.8222243721215297
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.10064073219247713,0.7526160071097443,-1.2994658689512895,1.5007473333362438
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.10940027542730477,1.2405588028663024,-1.3949538604498692,1.6137544113044786
COC(=O)c1ccccc1C(=O)OC,0.11169077709488759,-1.0128372247051722,-1.4958677390873536,1.7192492932771288
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.11284833177813978,-0.6264019650606861,-1.75271873761759,1.9784154011738693
CSC(=O)c1cccc2c1snn2,0.11601375484871222,0.33646868040700656,-2.1706203341391315,2.4026478438365557
COc1ccc(c(c1)OC)N,0.1181787963492308,-0.2557065825826247,-1.3980335711079266,1.6343911638063884
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.11969832396077972,1.6306542448653294,-1.621814626821285,1.8612112747428442
ClCC[N](C)(C)C,0.12157034242917658,-0.3507905474264569,-1.1307734192356782,1.3739141040940313
COC(=O)c1ccc(cc1)C(=O)OC,0.12339124409272202,0.19130299738850176,-1.731671163572606,1.9784536517580502
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.13867758047247253,1.5156004979460933,-1.2971015801356132,1.574456741080558
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.15431992712037285,0.6716023589026847,-1.3209470502359906,1.6295869044767362
OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
COC(=O)c1ccccc1O,0.15527518018845318,-0.3740330955456876,-1.5157896638377908,1.826340024214697
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.15663574897597723,-0.2291345059654671,-1.1344126413284537,1.4476841392804083
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.16744407801668745,0.08181233864107436,-1.3364735721122145,1.6713617281455895
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.16884555049477665,0.49322784366936995,-1.527836204988226,1.865527305977779
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.17436629079078472,1.1520080543334354,-0.8436475772318061,1.1923801588133756
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19054222947473048,0.8854890951511256,-1.961651982567068,2.342736441516529
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.19241859216309448,0.22228326139037405,-1.1803391382414279,1.565176322567617
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.19547152524172298,-0.6840010770259624,-1.1520390764244646,1.5429821269079105
OC(=O)c1ccccc1N,0.1987597680335381,-1.3023309286843994,-1.301881829058798,1.699401365125874
COC(=O)c1ccc(cc1)O,0.21455257559664112,-0.9938284615355355,-1.7249605478633996,2.154065699056682
C[N+]1(C)CCCCC1.[Cl-],0.21616937200581357,-0.45648377111502847,-0.604242220504663,1.0365809645162902
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.21620329299919355,-0.2727695865517595,-0.6265083605826243,1.0589149465810115
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.21808296928141063,-0.20016624636310748,-1.2879180797805287,1.72408401834335
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.2203191326221677,1.050863812602303,-0.9406559620487894,1.3812942272931248
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.22495363674392171,1.0968340181230818,-0.8925475741878595,1.342454847675703
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.22499597564908963,-0.12313266431090161,-1.6321563173552427,2.082148268653422
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.22896472478254068,0.5244304978725236,-1.4417834135658132,1.8997128631308944
OC(=O)C1C2CCC(C1C(=O)O)O2,0.23300574530359053,0.20919427624554426,-0.6835641666401513,1.1495756572473323
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.26175703192095195,0.8640764377019816,-0.8727823086446573,1.3962963724865611
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.2644266402604331,-0.2818738568701229,-2.084675102047075,2.613528382567941
Oc1ccc(c(c1)C)C,0.27242762701049494,0.9408153823686288,-1.1025305749682,1.64738582898919
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2744726553461313,-0.8280021578068849,-0.8935615029309297,1.4425068136231922
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.27988488447707416,1.8865580460346785,-1.233486580590312,1.79325634954446
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.28848069110040003,0.9853114881276623,-0.9903240623409542,1.5672854445417543
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.28926500536750943,2.4426251517586928,-1.6749313714419316,2.2534613821769502
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.28995405621877846,0.3014732021092552,-1.0926504909371126,1.6725586033746693
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.29970761896293263,0.10815045306512698,-0.9716516514749134,1.5710668894007787
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3025520164519716,0.12325116643447916,-1.4651952963222126,2.070299329226156
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3038742087464638,0.6595162253742823,-0.9104972240251883,1.518245641518116
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.3088805421308415,0.5209576284133699,-1.3060175811258006,1.9237786653874833
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.31558944566578007,0.7609258617641064,-1.2454387253805934,1.8766176167121533
COc1c(Cl)ccc(c1C(=O)O)Cl,0.32169498143131214,0.28377121583005716,-1.3225779563949234,1.9659679192575477
NCCNc1cccc2c1cccc2,0.3290969918478503,0.37248052866231735,-1.185662782289951,1.8438567659856517
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.33547793782112734,1.253093479525902,-1.091675983834024,1.7626318594762784
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.33794345029824224,-0.04743064015554219,-1.1434415953913497,1.819328495987834
C=Cc1ccccc1,0.3444458592415048,-0.43719545247852387,-1.7528148139169268,2.4417065323999365
CCCCOCC(OCC(O)C)C,0.3473650370445536,0.17218502835569832,-1.4568980351101972,2.1516281091993044
O=C1OC(=O)c2c1cccc2,0.36644754733630835,-0.9031171295488665,-1.7132341469892989,2.4461292416619154
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.3719245380802343,-0.07114529045108281,-0.9726267363888255,1.716475812549294
[O-][N+](=O)c1cnc(n1C)C,0.3750203242661986,0.9735075929471604,-0.761348467302213,1.5113891158346102
O=N(=O)c1cccc2c1cccc2,0.37634677106189884,0.020984577481043508,-0.9941234091013051,1.7468169512251028
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.37701307129568495,0.5521445556544645,-0.7798384195734269,1.5338645621647968
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3833385444759185,-0.6343160172184156,-1.0936138569918574,1.8602909459436945
c1ccc(cc1)c1ccccc1OCC1CO1,0.38507995472655016,-0.3443333156812774,-0.7379351679626991,1.5080950774157995
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.38629359512677836,0.074095155651381,-1.4090368688648398,2.1816240591183966
N#CCNC(=O)c1cnccc1C(F)(F)F,0.3873161356817335,0.7157046517694734,-1.2143820051698109,1.9890142765332777
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.38772912807336996,0.5949156754237579,-1.1184339745315763,1.8938922306783161
Clc1cccc(n1)C(Cl)(Cl)Cl,0.38786587813447515,2.363431871892868,-0.7654851838294364,1.5412169400983866
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.39258279853159594,0.926061809364747,-0.8748949081138635,1.6600605051770554
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.3929181443084737,0.6485515770908835,-1.0623877768978294,1.8482240655147768
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3930647876780861,1.2698758559694194,-0.7000952979601336,1.486224873316306
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.39553767382259714,1.6296719922204896,-0.7389791857240473,1.5300545333692415
CCCCSP(=O)(SCCCC)SCCCC,0.4010671272066263,2.4007284258395325,-0.8503365196226343,1.652470774035887
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.4116674348586439,1.500120551043568,-1.191244052453162,2.0145789221704495
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.41320678527912175,1.5826913481762692,-0.7995779893861961,1.6259915599444394
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.41539260211824475,0.014905998457995392,-0.917108904440139,1.7478941086766286
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.43419718868067203,0.3286512527182731,-1.0626209480464195,1.9310153254077633
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.43650961079294776,0.3305121940113845,-0.6546131089017571,1.5276323304876527
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.44013622733254804,1.4860902121726176,-0.7045245196980032,1.5847969743630992
Cc1cccc2c1n1cnnc1s2,0.4409094637938258,0.8238389774355175,-0.897697471957243,1.7795163995448946
CC(Cc1ccccc1)N,0.4484135361398196,1.4320213492988039,-1.1557527378891235,2.052579810168763
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.45150336310062744,0.1213920435061682,-1.3153988975340387,2.218405623735294
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.451851860418389,1.750413334955077,-1.333649383744461,2.237353104581239
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.4536999559330656,0.6289117435565361,-1.2083547704517636,2.115754682317895
OC1CC2(O)CC(O)C(C(O2)(C)CC(C=CC=CC=CC=CCC(OC(=O)C=CC2C(C1)(C)O2)C)OC1(C)OC(C)C(C(C1O)N)O)C(=O)O,0.4616745419397577,0.9925936484963287,,
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.4628088216675182,0.6335399283045177,-1.4551010878029118,2.3807187311379483
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.46305121215231104,0.8115777853641719,-0.7966707220657564,1.7227731463703786
O=N(=O)c1ccc(c(c1)N)C,0.46818479757992826,1.279187677997853,-1.0657683498054014,2.002137944965258
O=C1NS(=O)(=O)c2c1cccc2,0.47572206291882696,-1.293649779215835,-1.0985846504346022,2.050028776272256
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.48295550147775834,1.2508978152709322,-0.9122156338999142,1.878126636855431
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.4901295189854392,0.0940800532173745,-1.3249094307357616,2.3051684687066403
Nc1ccc(cc1)Cl,0.49365544206186107,1.1682256940684133,-0.9339306099883629,1.921241494112085
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.49872082219643066,-0.12749354475678243,-0.7508563757770493,1.7482980201699108
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5127539402394922,0.6897954111019945,-0.4581361474948553,1.4836440279738397
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.5206373110502452,1.1405974821668619,-0.9394862289855207,1.980760851086011
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.5281893780859166,0.23355225509997868,-1.1213267662463613,2.1777055224181945
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5420390359220313,-0.7065214948994436,-0.7937936301527357,1.8778717019967983
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.5451003460058487,0.6898804626531899,-1.0285727389201909,2.1187734309318884
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.556635409443516,0.10690988899790645,-1.0261310737158893,2.1394018926029212
CCOc1ccc(cc1N)NC(=O)C,0.563092467330668,-0.7854010249923875,-0.814608061010558,1.940792995671894
Oc1ccc(c(c1)C(C)(C)C)O,0.5734204434307447,-0.1315224289130697,-0.9454917250908729,2.0923326119523624
NCC(c1ccc(cc1)O)O,0.5741878914004584,-0.21274676478407128,-0.585144851154093,1.7335206339550098
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.5770753181485,1.0749534075166756,-0.7795744102828426,1.9337250465798426
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5775362004506946,-0.4402319362267889,-0.5113659033276409,1.6664383042290303
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.583538280543578,1.8417279953479162,-0.6077010178320899,1.774777578919246
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.585465261955105,1.138298355243177,-0.6340412023050382,1.804971726215248
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.588622634808309,-0.40196888769519956,-0.5209153667713944,1.6981606363880124
CNC(=O)Oc1cccc2c1cccc2,0.5905372161322535,0.5255214895917043,-0.657040149378592,1.838114581643099
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.5977705460226751,0.8496734635012924,-0.6782626139013263,1.8738037059466763
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5987932953420915,0.8090077671685814,-0.7852725968987072,1.98285918758289
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6038601638938124,1.1902114152572187,-0.5757668700455982,1.783487197833223
Cc1cccc(c1O)C,0.6040886931565104,1.3087946941073485,-0.7209275456476385,1.9291049319606592
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6081558169380294,0.29099307039793554,-1.1177396310986978,2.3340512649747565
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.6090005293150496,0.9664819031399827,-0.412417812541235,1.630418871171334
Cc1nnc(c(=O)n1N)c1ccccc1,0.6100243073216486,0.7244210611496396,-0.7046322416691856,1.9246808563124826
Clc1cccc(c1)c1ccccc1,0.6164499765435368,1.6736026866528875,-0.8369715072759613,2.069871460363035
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.6176055834409021,-0.6072297750805989,-1.0020681027518936,2.237279269633698
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.6224632445156426,0.9526861841846117,-1.2770941589355451,2.5220206479668303
c1ccc(cc1)Nc1ccccc1,0.6248892990360778,0.7838147697594608,-1.2524259410256575,2.5022045390978134
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6268862565814184,1.7930123052435918,-0.4300909481132411,1.6838634612760779
COc1ccc(cc1)N,0.6327862662131346,-0.5853366276411315,-0.8662198812210619,2.131792413647331
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6331540338468146,0.6934790190863317,-0.7280222491206191,1.9943303168142483
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.6345307939163126,0.9931062920520995,-1.2697933284595457,2.5388549162921707
O=C1CCCCC1,0.6373384277287252,-0.9671827907251261,-1.7299037434769442,3.0045805989343943
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.639814678076966,1.2578957329638771,-0.5595449092943492,1.8391742654482812
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6440360548716055,1.0760827768868946,-0.6371710686155048,1.9252431783587158
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6445730923596554,0.34459526699145665,-0.8434392279930135,2.1325854127123245
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6555716798077643,0.6687866205177715,-0.5287721650380354,1.8399155246535641
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6573070860179439,0.9296503667570981,-0.7539510300575635,2.0685652020934513
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6633496373573127,0.2978797847408851,0.19506854727172818,1.1316307274428972
CCCCc1c(=O)nc([nH]c1C)NCC,0.6644240621133528,0.9228138459141033,-0.3552883516528682,1.6841364758795738
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.6652257779969937,0.26235420943811166,-0.8943455085092087,2.2247970645031963
OC(=O)Cc1cccc2c1cccc2,0.6653694155117569,-0.0812392609116973,-0.736174412706611,2.0669132437301245
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.6789137035850952,1.3372138456888123,-1.0160876876745788,2.373915094844769
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6795599607234696,0.40281883334761076,-0.6039560166879948,1.963075938134934
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.68103854062017,1.7416261510318811,-0.15658369308783293,1.5186607743281728
c1ccc(cc1)c1ccccc1,0.6810435429904582,-0.2098365950696554,-0.7936337880406288,2.1557208740215454
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.6817252110745555,0.7554012986711326,-0.518112709977739,1.88156313212685
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.6834360093679234,0.794903952421516,-0.5486297859347439,1.9155018046705905
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.6836313905383896,0.9198156615350678,-0.7072779620401269,2.074540743116906
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.6853179438490005,0.7289022077868816,-1.0142528140218496,2.3848887017198503
Cc1ccc(c2c1cccc2)C,0.6870787285422932,0.7623808700538108,-0.7952381663905284,2.169395623475115
Nc1ccc(c(c1)N(=O)=O)N,0.6889443206168578,0.24556756610630756,-1.1309675239348103,2.5088561651685257
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.6944585654536723,1.1940711751182476,-0.7253973335228228,2.1143144644301675
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.6964920894030502,0.19703481698704578,-1.020650070583604,2.4136342493897045
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.7012530243042978,0.4343882750979413,-0.24902002510704802,1.6515260737156436
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,0.7035837857490204,1.2267915364902278,-0.584413453981004,1.9915810254790447
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.7073491521479336,0.26229064755923226,-0.42398944769765134,1.8386877519935185
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7077930626046655,0.2448724686893053,-0.5691283899123308,1.9847145151216616
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.7144306402688996,-0.49516954484866715,-0.9890636300061255,2.417924910543925
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7154236717615546,0.6502369560120504,-0.2808473949282434,1.7116947384513526
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7220223352354377,1.1443173332617613,-1.1223772651181183,2.5664219355889935
ClCC(=O)c1ccc(cc1)NC(=O)C,0.7287980637027666,-0.8730472649380243,-0.5088466280969076,1.9664427555024409
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.7379285039587976,0.9018410165394664,-0.38467974500253155,1.8605367529201269
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7390715458453146,1.1761497473981843,-0.5944760964397057,2.072619188130335
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.7430003795016665,0.8929820522371902,-0.4496199429981361,1.935620702001469
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7435857311157271,2.379457960150401,-0.7566932397881371,2.243864702019591
CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.745112691261719,1.4432475594325607,-0.6433849076516762,2.133610290175114
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.7455246296420901,1.2066217621691122,-0.786406321262562,2.277455580546742
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7461869690989257,0.6216929651431873,-0.3578348408621975,1.8502087790600488
CC[N](=C1C=CC(=C(c2ccc(cc2)N(Cc2cccc(c2)S(=O)(=O)O)CC)c2ccc(cc2)N(C)C)C=C1)Cc1cccc(c1)S(=O)(=O)O,0.7494138791642503,-0.004321373782642578,-0.555975894124599,2.0548036524530997
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.7599382917019445,1.558351987474352,-0.5094328969284826,2.0293094803323717
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.7616721992363866,0.8511401782561373,-0.19069912025119773,1.714043518723971
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.7618269565843955,0.0840200858597756,-0.8874431135558855,2.4110970267246765
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.7676415893605716,0.8409745087750948,-0.5325178917188117,2.067801070439955
CCOC(=O)C1OC1(C)c1ccccc1,0.7704304912592003,0.0713276803117519,-0.6770194126831935,2.217880395201594
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.7758242919520137,1.062701827638619,-0.6425068702649939,2.1941554541690214
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.7833304188159748,0.8244012204816238,-0.8223193483070074,2.388980185938957
OCCn1c(C)ncc1[N+](=O)[O-],0.78604540044183,0.05729763111133231,0.020502461946465322,1.5515883389371947
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7882644893741818,-0.143545627238422,-0.5368144201429791,2.1133433988913426
Oc1ccc(cc1Cl)C(C)(C)C,0.7914122665028565,-0.06807448990764815,-0.7072798734144956,2.2901044064202085
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.7970320825272985,1.1883104891669372,-0.597028260845855,2.191092425900452
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.8008319063398669,-0.14983469671578495,-0.5278189266730032,2.129482739352737
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8032437075151367,1.1560388165278184,-0.31381987600538463,1.920307291035658
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
OC(=O)CCl,0.80660612486716,0.4982973080098996,,
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8091968497396053,1.0914292030286552,-0.24776837027852794,1.8661620697577384
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8112721018935934,1.6420651529995463,-0.18809857807973152,1.8106427818669184
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.8137221734774062,1.5566118285721733,-0.7580770474455235,2.3855213944003357
NC(=N)NCCCCCCCCNC(=N)N,0.8198513484335845,1.0914077611524307,-0.6356113286980183,2.275314025565187
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8217826135836397,1.044780686600013,-0.8027764322018103,2.4463416593690894
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8255412373512392,1.204123085861569,-0.701996768399916,2.3530792431023944
Clc1ccc(c(n1)C(=O)O)Cl,0.8340523844538067,0.10720996964786836,-0.8260166439267053,2.4941214128343185
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.8344113750933225,-0.39915433395821653,-0.5540050723130784,2.2228278224997235
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.8344680059920807,0.8328895214033427,-0.4199994884048973,2.088935500389059
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.8372687267513786,1.9724057881737742,-0.6083066638039915,2.2828441173067486
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.8403971529654248,0.6765828786495807,-0.48055032844709467,2.1613446343779446
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.8431763929572206,1.1745924772260374,-0.3485291176184423,2.0348819035328836
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.8460461752869457,1.2044119266519366,-0.49901836904802477,2.191110719621916
OC(=O)COc1ccc(cc1C)Cl,0.8485470417384171,1.3619681642499644,-0.6775712212413225,2.3746653047181567
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8491732196973596,0.6990959232648295,-0.5328015299115314,2.2311479693062504
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.8553487300584931,-0.3621619134969115,-0.4516102402103964,2.1623077003273825
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.8579390307131288,1.2338475101405761,-0.5887307036837467,2.3046087651100042
CCCN(C(=O)SCc1ccccc1)CCC,0.8595898668291537,2.03861687869583,-0.483649872739643,2.2028296063979504
COCCN(c1c(C)cccc1C)C(=O)CCl,0.8641027494570691,0.21190236661970266,-0.19477936233631554,1.9229848612504536
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.8659184424637205,1.130222820427892,-0.17740373860119574,1.9092406235286368
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.8666292768375712,1.3000842641666306,-0.7020685295594253,2.4353270832345677
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8687247349944426,1.0477404634091794,-0.40371693256340835,2.1411664025522934
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,0.8723399917804432,0.29576366269121235,0.55286618090417,1.1918138026567164
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.8729795311875349,0.3475367308737387,-0.8026119119382039,2.548570974313274
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.8743053090389162,0.7461620686189487,-0.628708159451771,2.3773187775296036
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8782045324166594,1.4216129602890024,-0.5043829660872492,2.260792030920568
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8792847542956421,2.4456562348692845,-0.4907454912746736,2.249314999865958
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8794240171176766,0.3050966001866355,-0.6000086426351838,2.358856676870537
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,0.8810241198121059,-0.2923668466362255,-0.4390340100187603,2.201082249642972
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8829374163722278,1.0440453166077193,-0.5067561659013166,2.2726309986457722
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.8837101051981088,0.1399076639183564,-0.5631600236276492,2.330580234023867
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.8851541627754933,0.18420980481719604,-1.3910646646638332,3.1613729902148195
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8852456959420365,0.7455486046549836,-0.1569067600409566,1.9273981519250296
C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C.C=CC=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C(=O)OC)C,0.8867706786880661,1.212185432936977,-0.03927735548921696,1.8128187128653492
CC(OC(=O)Nc1ccccc1)C,0.888265214729483,0.7909678031634652,-0.5616209585317752,2.338151387990741
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8915209049085494,0.8800878398672254,-0.12065125620903039,1.903693066026129
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8923249848094602,1.1227611514363303,-0.4374723676559379,2.2221223372748584
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8942877302183351,1.3505969838253369,-0.06604161935111819,1.8546170797877883
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8974362147949418,1.2961242226802938,0.13235199080183513,1.6625204387880486
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.8988654567771244,1.1310207139253916,-0.4987791568386615,2.29651007039291
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.9006849126030002,2.0980543258392204,-0.5824412605947523,2.383811085800753
O=C1CCCCCN1,0.9040958087878448,-0.04324435400848393,-1.2253669318337168,3.033558549409406
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9081577185407644,0.8951787961648487,-0.4723014323648643,2.2886168694463933
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.9096190127566265,2.197760066703943,-0.5503116591004406,2.3695496846136934
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9135301171894492,0.12242134816022694,0.031843840140372226,1.7952163942385262
CN1CCC(CC1)C1CCN(CC1)C,0.9162087927309847,1.8027121763991545,-1.2399003705618603,3.0723179560238294
Clc1ccccc1,0.9215090348996414,-0.027797943350299427,-0.5673098604212431,2.410327930220526
COc1cc(Cl)c(cc1Cl)OC,0.9219128574024719,0.21917163032699746,-0.5978973992738527,2.4417231140787963
CC(NC(=S)[S])CNC(=S)S[Zn],0.9227736700290089,1.7630850363724944,-0.10975943273669653,1.9553067727947142
CC1=CC(=O)CC(C1)(C)C,0.926246580209346,-0.1123368357453173,-0.16473579909062286,2.017228959509315
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,0.9263354448217764,2.0552459785864565,-0.39928273872200815,2.251953628365561
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.9272871024148625,0.5889412820108947,0.06913858464235922,1.7854356201873656
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,,
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.9321327792671671,0.9654517529015312,-0.5308755650783551,2.395141123612689
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.9336993207980857,0.6330356796840821,-0.5018728831869685,2.36927152478314
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.9373614155866106,1.5534473004973242,-0.6140893422719358,2.488812173445157
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9424387435123821,2.080976620995296,-0.43778827506677664,2.3226657620915407
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,0.9425704475738858,0.9910514773227314,-0.37653009447291297,2.2616709896206846
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.9502125978366898,1.6278800180616648,-0.4830946783299561,2.3835198740033356
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.9521327519548222,0.4039750104769187,-0.19289588083415388,2.0971613847437984
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9532027382498218,2.992124256232415,-0.7271148339474884,2.633520310447132
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9545414015467714,1.0375833065542488,-0.6123596615236576,2.5214424646172002
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9633597328448864,1.5468761176844468,-0.48611890245363454,2.412838368143407
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.9677885843130554,1.8226655444942998,-0.4031564423771006,2.338733611003211
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.9688796083168433,0.6026162443427237,0.5811353880918825,1.356623828541804
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9691834073057479,0.5949126228338617,-0.241296977232361,2.179663791843857
N=C(NC(=N)N)NCCc1ccccc1,0.9718159387946785,0.4489771869661306,-0.14889326592233632,2.0925251435116934
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9843672337343248,-1.2528772925637603,-0.7135672120180041,2.6823016794866534
CCc1ccccc1,0.9963369228471487,-0.5112953603900519,-0.21836569973929765,2.211039545433595
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9973336075995437,0.36853593732630685,-0.35753139075242324,2.3521986059515108
CC(c1ccccc1)(C[Sn](O[Sn](CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)(CC(c1ccccc1)(C)C)CC(c1ccccc1)(C)C)C,1.001236682695225,1.846185135655471,-0.43838030777230697,2.4408536731627573
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.0017410872844048,1.4258760926640153,-0.08549205786418157,2.0889742324329914
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,1.0019944634132785,-0.18500355649180514,,
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.0047447528116145,0.1903762584868273,-0.3496120629217534,2.3591015685449825
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.0050098338759201,1.4329265583997897,-0.3887886279438306,2.398808295695671
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,1.0067718908464687,0.27691392283721084,0.07714845883900356,1.936395322853934
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,1.0133407826026177,1.1194783296682078,-0.4661182687010985,2.492799833906334
Nc1cnn(c(=O)c1Cl)c1ccccc1,1.017471761145426,0.6070879284481314,-0.82644661646774,2.8613901387585923
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0221468149441875,1.2721660588211523,0.10277100698977171,1.9415226228986033
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.022489677031737,2.0047071116780755,-0.7732264906160318,2.8182058446795057
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0229138818905132,1.345446042594121,-0.13874237588018112,2.184570139661208
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0242695099517143,1.8330669051288462,-0.3208891678054293,2.369428187708858
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.0265573254375315,0.4254131908061819,-0.2820201552803787,2.335134806155442
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.030464172605637,1.8215698600522623,-0.26445705525037266,2.3253854004616468
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0308707060116369,0.5180846348916255,-0.06477817295132637,2.1265195849746004
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.0323667304481652,1.5762300113736614,-0.33988343939169674,2.404616900288027
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.0323677937959128,0.7098095160296959,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.0323677937959128,0.9574638632778565,,
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.0323677937959128,1.2941362877160807,,
OC(=O)C=CC(=O)O,1.0323677937959128,-0.9690989294838307,,
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.0323677937959128,0.7029620906206402,,
CNC(=N[N](=O)[O])NCC1COCC1,1.0323677937959128,-0.6902669794624975,,
OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,1.0323677937959128,-1.0215200641140327,,
CC(=C)C(=O)O,1.0323677937959128,-0.4594980326196918,,
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,1.0323677937959128,1.539447927138442,,
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,1.0323677937959128,0.5124727267156218,,
Clc1cc(F)c(cc1C(=O)NS(=O)(=O)N(C(C)C)C)n1c(=O)cc(n(c1=O)C)C(F)(F)F,1.0323677937959128,1.2027809477033562,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.0323677937959128,0.8708047366662293,,
ClC=C,1.0323677937959128,1.6819157859967353,,
CN(NC(=O)CCC(=O)O)C,1.0323677937959128,-0.48205851709131187,,
Oc1ccc(nn1)O,1.0323677937959128,-0.6494127520818966,,
O=Cc1ccco1,1.0323677937959128,0.2045023300575414,,
OC(=O)C(Cl)(Cl)C,1.0323677937959128,0.5808563566408473,,
Oc1noc(c1)C,1.0323677937959128,0.0003866941933463142,,
CC1OC(C)OC(OC(O1)C)C,1.0323677937959128,0.6025814576486522,,
CSc1nnc(c(=O)n1N)C(C)(C)C,1.0323677937959128,1.1726371897097654,,
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0328451728819927,1.5893745854018753,-0.30442545668943444,2.37011580245342
c1coc(c1)c1nc2c([nH]1)cccc2,1.0340685570790702,0.9035418882825467,-0.7478620114614549,2.8159991256195953
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.036522012386248,1.1715755542485882,-0.3462607244610907,2.4193047492335866
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.041587306255548,1.302657301989526,-0.06489641596738549,2.1480710284784816
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.04427432824633,1.16083631708535,-0.27453432418688206,2.3630829806795424
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.047967734859643,1.147770930510307,-0.3395908552246376,2.4355263249439236
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.049577671952051,1.6960699357246314,-0.5375936727681441,2.6367490166722463
COC(=O)Nc1nc2c([nH]1)cccc2,1.0513476851394212,0.14495892528589976,-0.6514786625391569,2.7541740328179993
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,1.0518001715620073,0.9231048061339493,-0.5145106068455345,2.618110949969549
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.0535276608242692,1.4631725933182014,0.063737667979203,2.0433176536693356
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.0548238545277262,1.5913361259361893,-0.23276456792743905,2.3424122769828912
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0559897190367777,3.2319615946008633,-0.2921093702011668,2.4040888082747225
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0581470531474968,0.4823578716048226,0.07566381638517239,2.040630289909821
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0601573291332074,1.3858391057784551,0.39694272452111423,1.7233719337453004
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,1.0603925764603748,1.5359130396208096,0.1249776602018342,1.9958074927189153
Cc1cc(C)nc(n1)Nc1ccccc1,1.0609388806417943,-0.04497070529276922,-0.3110637639838021,2.432941525267391
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.0614722062656086,1.8152234217491505,-0.05301912948640908,2.175963542017626
O=C(Nc1cnns1)Nc1ccccc1,1.0627984172560485,0.8657910070679165,-0.20267055817118318,2.32826739268328
CC(c1ccccc1)C,1.0648377612910431,-0.5123601234558565,-0.3401464974378061,2.469822020019892
NC1CCCCC1,1.0651969476684602,0.2237441581268812,-1.244176638472607,3.3745705338095275
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0688096727326952,1.9272355789492495,-0.10103535572499434,2.238654701190385
NC(=O)c1c(Cl)cccc1Cl,1.076259759958276,1.0332999123599014,-0.5465420071222475,2.6990615270387996
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,1.0800204863836844,0.8012879425395989,-0.5810886505291717,2.7411296232965405
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0812453927275583,0.8215974362153047,-0.5481064986660888,2.7105972841212056
NC(=O)c1cnccn1,1.0875333572280852,-0.806776718728446,0.2240347350676487,1.9510319793885218
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.0878260164575133,1.4662426584017179,-0.3132594771680437,2.4889115100830703
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.0883259991096759,1.2580215857840296,-0.23443128012118186,2.4110832783405334
Cc1cc(N)c(cc1C)C,1.0896344270143985,0.3316606839304537,-0.22882044252325762,2.4080892965520544
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.0903763631169163,1.3989182722159768,0.044393218490279995,2.1363595077435527
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,1.0942097181216242,1.6343809977454966,-0.4567606443707142,2.6451800806139625
COP(=O)(SC)N,1.0968340181230818,2.687209307853558,,
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.0981250393299395,1.4947007586050614,0.2631137677160943,1.9331363109437847
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0999653645308936,1.0114633380715627,0.16673459137123403,2.033196137690553
S=c1sc2c([nH]1)cccc2,1.1011754320056775,-0.6516946592276465,-0.2888139170797708,2.4911647810911255
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1049913647193859,0.835290336460121,-0.32606438633507584,2.5360471157738473
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1058382435691891,1.1201303088977508,-0.1589975748290693,2.3706740619674473
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.1071103283838504,0.5864152712755908,0.5721823568284763,1.6420382999392245
CCN(C(=O)SCC)C1CCCCC1,1.109478604373588,1.8560488835760365,-0.30122101817599733,2.520178226923173
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1097649278084196,1.031367642488918,-0.4124552911221169,2.6319851467389563
S=C1NCCN1,1.111124732181761,2.611330536023378,-0.9672411355924908,3.189490599956013
C1CCN2C(C1)C1CCCCN1CC2,1.1120378490807161,2.528856738159874,-0.5759223028584537,2.799998001019886
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1196655422265571,1.5947226210669956,-0.29857681284708915,2.5379078973002036
N#Cc1c(N)nc(nc1N)NC1CC1,1.1199362062076146,0.9368168120324242,0.06418738880468666,2.1756850236105425
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,1.1211015242074667,0.8694411001359859,-0.39519008642399256,2.637393134838926
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,1.1212712064358414,-0.2269863455252203,-0.47747280655680546,2.7200152194284883
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.123493724936455,1.0248666645919495,-0.3516373806438011,2.598624830516711
CNC(=O)Oc1ccccc1OC(C)C,1.1258021554773445,0.6305406884193396,-0.3689607801108772,2.6205650910655662
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.1291534702085815,1.2728492955894033,0.07676786212001407,2.181539078297149
ClCC=CCl,1.1295604962695454,1.3376388791974851,,
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.1373114529576518,1.2827069197448362,-0.48924101405413256,2.7638639199694364
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.1384547016070405,1.4266525603430633,-0.4914134956245384,2.7683228988386195
CC(OC(=O)Nc1cccc(c1)Cl)C,1.1425657126360513,-0.36925297501043064,-0.2309786249085839,2.5161100501806866
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1449715478141498,1.4073569873961393,-0.2727715606926162,2.5627146563209156
c1scc(n1)c1nc2c([nH]1)cccc2,1.146841244316629,0.8266097485348047,-0.35052336146955865,2.6442058501028165
CCSC(=O)N1CCCCCC1,1.149828781729871,1.5367491723403042,0.04586997442581464,2.2537875890339274
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1499922774383042,0.8165675546114508,-0.4028570878638842,2.7028416427404927
Nc1nc(NC2CC2)nc(n1)N,1.150499598187978,0.535979488431033,0.25807545117610275,2.042923745199853
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1525040373347022,1.2121139742688225,-0.3087977297582716,2.6138058044276757
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.1566256406359967,1.4025399993727952,-0.015463594878436737,2.32871487615043
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1579214687958344,1.5497336697290072,-0.032699515633714205,2.3485424532253827
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1587030772399,1.4555533513757934,-0.19706539664434275,2.514471551124143
N#Cc1c(Cl)cccc1Cl,1.1590746726764332,1.7840159290380728,-0.479014497540571,2.797163842893437
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.1611365889988916,1.9104702234118585,0.14601720565303822,2.176255972344745
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1652037918065146,0.8145428425980741,-0.17585036823704292,2.5062579518500723
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1680030128116712,1.2473140302104877,-0.3545725318673536,2.6905785574906957
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1694227311475258,1.4674749278877894,0.4797315657206237,1.8591138965744278
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.1699415290582256,1.9613055593086137,-0.2785790481632875,2.618462106279739
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1742522299422664,0.3390107151296022,-0.11974676674519569,2.4682512266297287
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1750853243746542,1.5695540488911521,0.2685336117689502,2.081637036980358
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.178092915987416,1.1772175409292547,-0.5357601327926316,2.891945964767464
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.182270000356782,2.170831362029858,-0.3079266338474935,2.672466634561058
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1837590577210841,0.926061809364747,-0.049395644537022276,2.416913759979191
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.1862239721373962,0.3629004385826259,-0.3469706251796112,2.7194185694544037
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1876105808696855,0.446231021019864,-0.0860122831653567,2.4612334449047277
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1883787790114175,1.7295132231018862,0.3274852468030235,2.0492723112198115
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.1913359965927135,0.6903704997330997,-0.2215484113009134,2.60422040448634
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.1925338315455265,1.4927514860812132,0.093763887755824,2.291303775335229
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.1956967514353123,-0.24142195171199538,-0.24001842265657936,2.631411925527204
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1959491138303604,1.3763449924968219,-0.08929542931086343,2.481193656971584
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.196616930845954,0.7471227074362395,-0.4821993983109685,2.8754332600028762
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1973105923826357,0.6579046622102105,0.2611931068384261,2.1334280779268453
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.1996878645378575,1.0360328271872385,-0.2008113196214607,2.6001870486971757
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2018109818557887,1.182467683028378,-0.21367642926959807,2.6172983929811755
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2036951031644292,1.825126471112583,-0.2140450396287794,2.6214352459576378
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2050983069672379,1.9105187973125632,-0.3628680734649359,2.773064687399412
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.2084700861605158,2.003948257998995,-0.1249082570988207,2.5418484294198525
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.2092335284372484,2.083735603129189,-0.2895185023502507,2.7079855592247473
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.210111925270067,1.549581519063189,-0.04025110501230422,2.460474955552438
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2101366039734478,0.22438227140350767,-0.3259770183029749,2.7462502262498703
CNC(=O)Oc1cc(C)cc(c1C)C,1.2125576293160598,0.5137821153320272,-0.047463547307391885,2.4725788059395115
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2178556997081242,3.6948421712135144,-0.1720661868294362,2.6077775862456845
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2200445546403869,2.170818490231342,0.03296320234570338,2.4071259069350703
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2211474658262813,1.7450328710979002,-0.2579482335536498,2.7002431652062127
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2220930868004316,1.4237162949891773,-0.29583279976636634,2.7400189733672295
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2225664369027534,1.276895587301321,-0.00737685971937041,2.4525097335248773
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2228867887992274,1.4462747066967268,-0.2398274236575686,2.6856010012560234
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.2242178827844397,2.1221450940410347,-0.23585396997146346,2.684289735540343
CNC(=S)S,1.2243739113012517,1.3967148564744987,0.3795652005582848,2.0691826220442184
CON(C(=O)Nc1ccc(cc1)Cl)C,1.2261746112932317,2.0307005985741227,-0.19174098246989257,2.644090205056356
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.2292849776664445,1.4910530201781254,-0.06474955995167497,2.523319515284564
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2301089882410563,1.0730045445647032,-0.24584539084505885,2.7060633673271717
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2315554063718854,1.2479822997809782,-0.20182020324842154,2.6649310159921926
OC(=O)C(Oc1cccc(c1)Cl)C,1.2316144286133541,0.30236968685337956,-0.15703250111680478,2.6202613583435133
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.2358493151139525,0.7637598179628551,-0.0899743742411605,2.5616730044690654
OC(=O)COc1ccc(cc1Cl)Cl,1.2376514942895882,0.5520671344078197,-0.1766497255190269,2.6519527140982033
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2397721876018748,1.2735988378970775,-0.17583120010089348,2.6553755753046433
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,1.2405055251752715,1.4183119750954112,-0.18899922960354076,2.6700102799540835
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2420530180542415,1.0174100489993485,-0.13066794199316867,2.6147739781016517
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.2436499163373171,1.6308806632155042,-0.24808798230799556,2.73538781498263
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.2438045673657132,1.1649961134920308,-0.10956935939154588,2.5971784941229723
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.243997500014812,1.1046327112266383,-0.5269190336169147,3.014914033646539
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2466664188490197,1.6004820295651263,-0.19864741631382765,2.691980254011867
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.2468797209758826,1.764850463526756,-0.14035093229156614,2.634110374243331
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2470727229652807,1.5306788154847526,0.25896667165264786,2.2351787742779137
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.2485027590564481,2.408089899068857,0.07898706382441123,2.418018454288485
CON(C(=O)Nc1ccc(cc1)Br)C,1.2501065065454704,1.5797464954135645,0.005367313346094527,2.4948456997448463
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2507614646176972,0.780075086811172,-0.10022861699391172,2.6017515462293064
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2512542162873255,0.18978765094763042,-0.210440243002451,2.7129486755771017
Clc1ccc(cc1)Cl,1.2524107452830768,-0.3098004456017336,-0.1302475263117011,2.6350690168778548
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.257068529722279,1.5453990229022387,0.19251777336125953,2.3216192860832985
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.2573792739944059,1.5913530743442346,-0.3069650031919966,2.821723551180808
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.2583255192256573,1.0796261914480385,-0.1716638522859668,2.6883148907372814
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2616761902155844,2.138294674164148,0.1799317981848485,2.3434205822463205
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2639089440298834,1.112916569666931,-0.15542757769954907,2.683245465759316
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2668597919363698,1.070034717984175,-0.16166711843562687,2.695386702308366
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.267562081639014,0.8442020296654076,-0.04024899117198788,2.5753731544500162
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.268736682802361,1.341365706712129,-0.06425231776376172,2.6017256833684836
CNC(=O)ON=C(SC)C,1.2729760555719785,1.0595589658676712,-0.014775320164808203,2.560727431308765
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2774830361013876,2.4811177240761255,0.285460248641229,2.269505823561546
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.279375605515216,0.19339272766191082,0.02638475907691218,2.5323664519535196
N#Cc1cc(Br)c(c(c1)Br)O,1.279730310943273,1.5392524581558031,0.17187197544207744,2.3875886464444687
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.284905480222774,1.286098038116031,0.002511427677394318,2.5672995327681534
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.2971906598872025,1.0357262236334814,-0.38737064021386813,2.981751959988273
CCOP(=O)(N1CCSC1=O)SC(CC)C,1.2977871615900831,2.8725388374884626,-0.7428981266058745,3.3384724497860407
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2979237341565222,2.3796869305976593,-0.27636711105099576,2.87221457936404
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3001896216802618,0.40346887816639565,0.04703098890249047,2.553348254458033
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3020026872871464,1.2544489954403404,-0.22963431485566121,2.833639689429954
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.3038547141285806,0.585645126657133,0.0291969606119451,2.578512467645216
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.3041956554236662,1.8628991954208771,-0.06827999216987402,2.6766713030172067
CN(C(=S)SSC(=S)N(C)C)C,1.3055122733945748,1.3202996191280358,0.08564447982897327,2.5253800669601763
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.3057822225679632,1.4554305260698461,-0.20703182581423762,2.818596270950164
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3091056104613312,2.0392344018800066,-0.07457490210835926,2.6927861230310217
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.3108188261519846,2.1661965219008414,-0.14064192352970073,2.76227957583367
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.311000098211617,0.30713546264273256,0.3942640500983814,2.227736146324853
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3136055686317203,1.411773125869789,0.05515351496274934,2.572057622300691
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3247423687163171,-0.04898530257071102,-0.40786215470294285,3.057346892135577
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.3266222462051287,1.598814644976232,-0.26125686741320675,2.914501359823464
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.3272068016329368,0.816844084565987,-0.18533686442012143,2.8397504676859953
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3293345884727443,1.6042019938366077,-0.25536426442964655,2.9140334413751354
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3303737310955674,1.6922125433461526,-0.11950330162247025,2.780250763813605
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.332579729158456,0.9654517529015312,-0.08995133031371316,2.755110788630625
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.33412818592467,1.3829378013271083,0.7684404926237681,1.8998158792255722
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2C(CC(=O)O1)C1CCC3C(C1C2)CC(C3)OC1CC(C)C(C(C1OC)OC)OC,1.337839629033254,1.4854920926979605,-0.5036566895624386,3.1793359476289464
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.3389303216908468,1.7008851163994632,-0.2807708982053594,2.958631541587053
CCNc1nc(NC(C)C)nc(n1)Cl,1.339896367421524,1.1473611962004826,0.041058092892822806,2.6387346419502253
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.3406963301318473,0.2627675885591969,-0.09211586567532559,2.77350852593902
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.341254584569426,2.309954619710552,0.08549195669835341,2.597017212440498
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.3429896706063247,1.0286081692924771,-0.016833824830243316,2.7028131660428927
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.344709636999951,2.1159129945213895,0.17612688118638586,2.513292392813516
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.3461592369437447,1.2174242750644266,0.1026654967577667,2.589652977129723
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.3474587369411974,2.016567677914724,0.10067541810135627,2.594242055781039
CNC(=O)ON=CC(SC)(C)C,1.3511531780788772,3.279352906359489,0.5222278199603816,2.1800785361973727
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3541503409309252,1.2841971462426878,-0.1637002544687003,2.8720009363305508
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.354366394641084,1.187507779053734,0.13299099112080226,2.5757417981613657
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.3654170874286355,0.7134465170165842,0.01748717693962276,2.7133469979176486
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3659660152115365,1.0653500770992892,-0.4427877551563608,3.174719785579434
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3671372426839625,1.8250684064715574,0.23231941164475556,2.5019550737231695
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3675808644870038,2.3457079184197034,0.08612202660606139,2.649039702367946
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.3721430389887563,1.7998885403761986,0.28909086996308053,2.455195208014432
CN(C(=O)Nc1ccc(cc1)Cl)C,1.3723177408454506,0.2011767757795997,-0.07628386278310706,2.8209193444740084
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.3728666551633646,1.7796314025521536,0.11032687518565987,2.6354064351410695
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.3777853773759157,1.2716218656999372,-0.18914268852410787,2.944713443275939
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.3784698148473922,2.2516879065790425,-0.10267389124831383,2.859613520943098
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.378688216907519,0.24986813023130466,0.12955178390572275,2.627824649909315
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.3793920861338582,0.2957207588154646,-0.11294320426262705,2.8717273765303437
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3821430209550167,1.863247733673337,0.3842195280768892,2.3800665138331443
CNC(=O)ON=C(C(=O)N(C)C)SC,1.3848319810700191,1.6507613373118732,0.0846193007635434,2.685044661376495
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.39193683890425,1.9951629390616903,0.12073659439985596,2.663137083408644
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4114237338282039,1.550259406220714,-0.2219055227310871,3.0447529903874946
S=C1NCCNC(=S)S[Mn+2]S1,1.4154375343725483,0.9643301653483193,0.6578007920666871,2.1730742766784097
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.426735649003781,0.6942188487450178,-0.16823686675618177,3.021708164763744
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.4290669806207341,2.3796869305976593,-0.17256581426763873,3.030699775509107
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.431475491649543,2.839351425563838,-0.2564686783359371,3.119419661635023
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.4356487731191223,1.876475019057268,0.28142004522599606,2.5898775010122486
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.4369852788702782,1.386909067965439,0.13076790306670927,2.743202654673847
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4371655643097838,1.5590909179347823,0.057874914428063695,2.816456214191504
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C.COC1CC(OC(C1OC1CC(OC)C(C(O1)C)O)C)OC1C(C)C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C1C)OC1(C2)C=CC(C(O1)C(C)C)C,1.4385507417552248,2.9375684468373877,-0.5637024127713766,3.4408038962818264
CNC(=O)O/N=C(\SC)/C,1.4526316665368417,0.9267583523880014,0.09261849714893922,2.8126448359247442
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4570980105121487,1.896880746454286,-0.01294412806571521,2.927140149090013
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4597726699550684,0.5227050622218726,0.7935252049195779,2.1260201349905588
CCSC(=O)N(CC(C)C)CC(C)C,1.4641271002717697,0.33720440522271905,0.6806455713408752,2.2476086292026642
CCOC(=O)C=C,1.466915689238151,-0.39394353931557446,-0.2710207163999834,3.2048520948762853
[S]C(=S)NCCNC(=S)S[Mn],1.4685028036850216,0.597669823868334,0.8695401450184725,2.0674654623515707
CN1CN(C)CSC1=S,1.4685532127675165,1.4859838195993507,0.5864050829362667,2.350701342598766
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.4687003680053332,1.2065658549221894,0.3746633474904064,2.56273738852026
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4687095020248286,1.820333331309502,0.20826459047809998,2.7291544135715573
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4698463181620993,0.28374617410396336,0.32346502490144124,2.616227611422757
CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=C(C)C1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC,1.472334293174708,1.895001050700366,0.20209665133922905,2.7425719350101874
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,1.4829622701586627,1.425436324184721,-0.47710094233916167,3.443025482656487
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,1.4871817300170294,0.596057844345424,0.8264101297089459,2.147953330325113
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.4959256282035827,2.119602942245447,0.04974421535459128,2.942107041052574
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.5100533506314173,3.558351987474352,0.1564103016555738,2.863696399607261
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.5101640889594405,1.8155357106530094,0.2548361222872517,2.765492055631629
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.5105113735952354,2.0557292560677216,0.08253537377728559,2.938487373413185
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.5105779204858907,3.8661251994963206,0.036258682974638745,2.9848971579971426
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5219179894243569,1.549581519063189,0.6190343615003735,2.42480161734834
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5268356936037641,2.13623711914471,-0.011980503489250394,3.0656518906967785
CCCN(C(=O)SCC)CCC,1.5305200731483566,1.1011057762548884,0.4592742024321166,2.6017659438645966
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5418643372261105,1.283689342200183,0.046631945163587485,3.0370967292886335
COP(=O)(NC(=O)C)SC,1.548644721648725,1.2918419668114822,-1.3170738622961726,4.414363305593622
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.5525207679228243,1.3926307718235211,-0.050274247969467334,3.155315783815116
COP(=O)(OC=C(Cl)Cl)OC,1.5636728781480271,1.997268865188937,-0.3404491293267624,3.4677948856228165
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5653378192392273,0.8323812299293085,0.3794593290617674,2.7512163094166873
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.5698030042356552,1.5351529104366932,0.17432926139869753,2.965276747072613
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5789324033402887,2.3820356307764845,-0.2528525258309118,3.4107173325114895
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5859688304122115,2.1597809534601558,0.4043021216748617,2.7676355391495613
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.5867734642585594,2.849366346253572,0.1372179225871366,3.036329005929982
ClCC(=O)N(c1ccccc1)C(C)C,1.611938855167301,0.9639702693434566,0.44859060785848803,2.7752871024761143
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.612188178855286,2.1476664224397912,0.12252399618355247,3.10185236152702
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.6141165636370685,1.9591604053146598,0.7132277489043825,2.5150053783697546
CSCC(=NOC(=O)NC)C(C)(C)C,1.6270012715259974,1.5609358621389502,0.030908051795677904,3.223094491256317
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6341364355419963,1.7106563548813654,0.29739873383846316,2.9708741372455294
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.639328378355718,1.5738792912533845,0.4995363490246978,2.7791204076867384
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.6481061824915155,1.5561583389288367,0.5573987017296769,2.738813663253354
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.6489648926451144,0.4417235394286475,0.20210139249724857,3.0958283927929804
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6537367956267883,1.4703900101310987,0.5607748717880403,2.7466987194655363
c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6546506946874098,1.7379002714577032,0.17131188874515835,3.1379895006296614
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.654792226646244,0.9758017677931314,0.7167017411408,2.592882712151688
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6737400797565416,1.3639034458432429,0.09335720228049293,3.2541229572325903
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.7019120835047417,2.2845565889047834,0.46416539342151486,2.9396587735879685
O=CCC1CC(C)C(=O)C=CC(=CC(C(OC(=O)CC(C(C1OC1(C)OC(C)C(C(C1O)N(C)C)OC1(C)OC(C)C(C(C1)(C)O)O)C)O)CC)COC1OC(C)C(C(C1OC)OC)O)C,1.712020588432453,0.2760684247270624,0.1876041731170981,3.236437003747808
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.7170634037005104,1.1449627881453102,0.19913267345414032,3.2349941339468806
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7224442298043507,2.004066604522654,-0.3783352262315518,3.8232236858402535
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7287375087767372,0.8082696066371436,0.3187799934276252,3.138695024125849
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.7539880501181266,0.7618534935689649,1.3017131098887378,2.2062629903475157
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7613277914155292,2.086832774211438,0.3140815371895487,3.2085740456415097
COP(=O)OC,1.7637382446758774,0.04158425126817697,-0.5278617974791651,4.05533828683092
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7737176557442145,1.7666484723467257,0.04109977190805436,3.5063355395803746
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.786419430779191,1.3996588688637353,-0.07198565010204483,3.6448245116604268
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.7953231790399706,1.0855457707987952,0.18608827592846056,3.404558082151481
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.8074526599799183,1.458183705956146,0.5040270005027416,3.110878319457095
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.8080803661755989,1.225205758260884,0.47040133819718366,3.1457593941540143
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.8091686831848934,0.3241850105488455,0.3179269600655408,3.300410406304246
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.809661980379235,2.4732602189766197,0.14757557834234447,3.4717483824161257
CCNc1nc(NCC)nc(n1)Cl,1.8104115404712147,1.5929887382061456,0.6289531016020433,2.991869979340386
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8112097215149159,1.8510890068906436,0.8593323750041469,2.7630870680256847
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,1.8163338377509552,0.7139468805215903,0.44060322786257644,3.192064447639334
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.8233754536966007,2.7014962455330385,0.5407278002561913,3.10602310713701
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.8317583750536846,1.2211327542550814,0.5172487921083502,3.1462679579990187
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.8413869822972528,2.2700099715097792,0.44923093550256743,3.2335430290919382
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.874118828897964,1.7843888703871507,0.1755640802515579,3.57267357754437
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.9175614767312643,2.100015437450609,0.46359145684098935,3.3715314966215395
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.9377320060978331,2.3806193392221147,0.1419971703761802,3.733466841819486
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9450283734533191,2.303556236861001,0.7203253885813341,3.169731358325304
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.958150565934506,0.3159000388714622,0.3807456653563708,3.5355554665126414
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9766632369489028,2.6230764755819704,-0.24024412256176775,4.1935705964595735
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.980521399269377,1.723342922261923,0.5156530121033085,3.4453897864354457
ClC(=C)Cl,1.9972688651889372,0.8404027320125915,,
CCOP(=O)(SC(CC)C)SC(CC)C,2.0129968379909142,3.0598482394569304,-0.1979850266921268,4.223978702673955
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.0147296630341343,2.1973836067160732,0.16486309784207176,3.8645962282261968
COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.029069455678854,2.8064580114337825,0.6661053797450991,3.3920335316126087
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.035790969218944,0.5918350597992886,0.5112814226263984,3.56030051581149
CSc1ccc(cc1C)OP(=S)(OC)OC,2.0467126162061184,2.689282029336228,0.6219229781690936,3.471502254243143
NC(=S)NNC(=S)N,2.0651210243427998,-0.7996024258846957,1.1385832465738073,2.9916588021117922
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0667507269251595,2.7420815496859414,1.0153243907617586,3.1181770630885604
CCOP(=O)O,2.0726770322022263,-0.5604685709801248,0.4277592278719371,3.7175948365325153
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0794353983776963,2.8125920975774465,0.8636801625450152,3.2951906342103774
S=C1NCCCN1,2.079670308101592,1.34157008240595,-1.0971777189694794,5.256518335172663
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.1046351639338496,2.305860052357369,1.0174253230587043,3.191845004808995
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.1292823591370116,2.574873529491226,0.6689195709468987,3.5896451473271247
CO[C@H]1C[C@H](O[C@H]2[C@@H](C)C=CC=C3CO[C@H]4[C@]3(O)[C@@H](C=C([C@H]4O)C)C(=O)O[C@H]3C[C@@H](CC=C2C)O[C@]2(C3)C=C[C@@H]([C@H](O2)[C@H](CC)C)C)O[C@H]([C@@H]1O[C@H]1C[C@H](OC)[C@H]([C@@H](O1)C)O)C,2.137137920973443,2.640031784174095,1.2156500785971778,3.058625763349708
CNC(=O)C=C(OP(=O)(OC)OC)C,2.150465374122883,2.6954017736563625,0.6463601070164129,3.654570641229353
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.192045003342487,2.3299703776416365,0.8838230145321271,3.500266992152847
COC(=O)C=C(OP(=O)(OC)OC)C,2.193426197674217,2.8064580114337825,0.7431135218895621,3.6437388734588723
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2229937721255917,2.67993684040502,0.7432996051706791,3.702687939080504
CCOP(=S)(SCSC(C)(C)C)OCC,2.2410034176349627,3.5709705331517814,0.3828945562330359,4.0991122790368895
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.259694691572415,1.4232556456725831,1.3611800387697124,3.1582093443751176
CCSCCSP(=S)(OCC)OCC,2.265906468080414,3.438385878959815,0.13436655656866092,4.397446379592168
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2863102513576603,2.535123128541814,0.6564401498882677,3.9161803528270527
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.2872896383388786,2.1632497125104866,0.6821539056453363,3.892425371032421
CNC(=O)CSP(=S)(OC)OC,2.292985397314239,2.962374330085281,1.053345312334473,3.532625482294005
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.351605770083361,-0.5664846315071651,0.6081573013045289,4.095054238862192
CCCSP(=O)(SCCC)OCC,2.355944071203896,1.997013659143215,0.37487550637766454,4.337012636030128
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.3833958231349746,1.7871861885535514,-0.05422533274676633,4.821016979016715
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.3936207673193732,1.730499539157225,0.924186233962689,3.8630553006760575
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4126621892920292,3.0223586898833017,1.2070807941606547,3.6182435844234035
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.4583947988457515,1.890691494753251,1.3475619253655198,3.569227672325983
CCP(=S)(Sc1ccccc1)OCC,2.460159808542778,1.9427021271839109,0.33424322019764086,4.586076396887915
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.4614796453785344,1.8436697332452026,1.4662191882709465,3.456740102486122
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.479253711965399,1.9296681814287735,1.1847742632690612,3.773733160661737
CNC(=O)CCSCCSP(=O)(OC)OC,2.498645409725653,2.7260038862407203,0.27617847949731233,4.721112339953994
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.563725946062816,1.4477577716432979,1.3240055208917643,3.8034463712338678
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.623114674183176,2.30671720992754,1.2121012978988612,4.034128050467491
OC(=O)c1ccccc1.CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C,2.664676238062791,2.804590566004922,1.1477262679911675,4.181626208134414
CCSCSP(=S)(OCC)OCC,2.6791258957446242,3.211485180279816,0.9785123016174371,4.379739489871811
COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(C)C)C)OC(C1OC1CC(OC)C(C(O1)C)NC(=O)C)C,2.6978551002559388,2.7553159367231137,1.3468860579704542,4.048824142541424
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,
COP(=O)(SCCS(=O)(=O)CC)OC,2.8756512599564954,2.9416499077893463,2.4875114244683583,3.2637910954446325
CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,,
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9152341349367,4.562186041152654,1.852012286904987,3.9784559829684127
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,2.968452870460788,2.0938643699223247,1.3386750532860388,4.598230687635537
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.9861056080876596,3.740818519614037,1.756329739757459,4.21588147641786
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,2.99357092761299,3.5323677092073256,1.3844926566807756,4.602649198545205
CCSCCSP(=O)(OC)OC,3.109197632523933,2.8181849850005256,2.4088782334507117,3.8095170315971547
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2908297637861827,3.083217020933727,1.844785261404361,4.736874266168004
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.423213595921289,1.910554141726166,2.0828126623257504,4.763614529516827
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.5420898269931853,3.0473780315254384,2.4607921504973556,4.623387503489015
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.7954665376982573,2.7357253846684157,2.270250573228102,5.320682502168412
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,