path: root/data/training_log10-cv-1.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
OCC(CCl)O,-0.9707911381611163,1.28425735093239,-2.115528623885639,0.17394634756340643
OCC(CO)O,-0.9413815086006493,-1.8735472827377653,-2.5470185123347324,0.664255495133434
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,-0.895085458736845,-0.1491266997426143,-2.544402909384642,0.7542319919109522
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.770888285233143,0.47171335503894035,-1.3789864311820421,-0.1627901392842439
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.6871464313519101,0.5145909236774223,-1.7727191464665095,0.3984262837626892
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.5420512971731719,-1.2234180569052944,-2.5773842878060433,1.4932816934596993
OCCNc1ccc(cc1OCCO)N(=O)=O,-0.5052170581552596,0.024388995821753138,-2.4981736682006694,1.48773955189015
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-0.4495108251445931,-1.2981322917796099,-2.3269130269838874,1.4278913766947012
O=C1OC(=O)c2c1cccc2,-0.43027976836539006,-0.9031171295488665,-2.1609218616120183,1.300362324881238
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.4268875639324976,0.29065370490612896,-2.5396365269319165,1.6858613990669211
ClCCP(=O)(O)O,-0.4264812456047875,0.01317015194810528,-1.038487081209595,0.18552459000001997
Nc1ccc(c(c1)N)O,-0.4104504343790045,0.6959836634792338,-1.831254780431957,1.010353911673948
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.3892146805494954,0.26105304667829976,-1.5904986437096373,0.8120692826106466
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.3889046418066561,1.8563607647254567,-2.152157004268687,1.3743477206553747
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,-0.3716169155459931,1.6306542448653294,-2.0232265988340905,1.2799927677421041
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.3601682952361164,0.49322784366936995,-1.7856514934163865,1.0653149029441535
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.32786437291687104,-0.3335681749239878,-2.3067513224140628,1.6510225765803208
C[N]1(C)CCCCC1,-0.30109578582612123,-0.11839701195157529,-1.5499135268132476,0.9477219551610052
CC1CCC(C(C1)O)C(C)C,-0.2624927813642775,-0.5791888919086445,-2.1003680178568076,1.5753824551282525
CCCOC(=O)NCCCN(C)C.Cl,-0.24842525359827383,0.17556824925514547,-1.511767826721954,1.0149173195254064
ClCC[N+](C)(C)C.[Cl-],-0.24295344014941353,0.10193883123023993,-0.7883686703425196,0.30246179004369245
CCOC(=O)c1ccccc1C(=O)OCC,-0.2268158586419338,-1.300073495267144,-1.7997165170729867,1.3460847997891192
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.20228154902072948,0.00221620394895718,-2.1229637413123195,1.7184006432708605
OC(=O)c1ccc(cc1N)N(=O)=O,-0.19427004759025834,-0.8133274093241547,-1.692816278187841,1.3042761830073244
Clc1ccc(c(n1)C(=O)O)Cl,-0.1884354303514144,0.10720996964786836,-1.7393154285979513,1.3624445678951225
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.14938309358447668,1.5677685143097857,-2.0559241980780625,1.757158010909109
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.14801920150040324,-0.08253405287271362,-1.0229359127310087,0.7268975097302022
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,-0.10054231102282876,-0.9503599855766129,-1.878910503296191,1.6778258812505336
OCC(C1OC(=O)C(=C1O)O)O,-0.09658833450140505,-1.0921270756293922,-3.7096328396000007,3.516456170597191
Oc1ccccc1,-0.08540836755885929,-0.5629111450476486,-1.8007049576591279,1.6298882225414093
Oc1cccc2c1nccc2,-0.057207004164007515,0.00650645523101598,-1.4569786978611121,1.342564689533097
Oc1ccccc1c1ccccc1,-0.040353045660242386,-0.4941128329258674,-1.3371344640553884,1.2564283727349037
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.025110492583333626,0.829269030662141,-1.540649138063732,1.4904281528970647
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,-0.024663256878360042,3.207356212694859,-1.9868478969350862,1.9375213831783662
Oc1ccc(c(c1)C(C)(C)C)O,-0.017320354955195218,-0.1315224289130697,-1.2664705518589447,1.2318298419485543
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,-0.015070267124624287,1.2405588028663024,-1.3521324566956958,1.3219919224464471
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.011302765107463196,-0.6097651056927426,-2.280780900157852,2.2581753699429252
CCCOC(=O)NCCCN(C)C,-0.007896212213154837,-0.557735717818272,-0.9734026978469903,0.9576102734206806
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.005515831148630828,0.08181233864107436,-1.5443102823989487,1.5332786201016873
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,-0.004525622447549446,0.4613885686555222,-1.3592098637847156,1.3501586188896169
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.005347918415067044,1.750413334955077,-1.856231054257385,1.8669268910875192
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.015358445890369367,1.1520080543334354,-0.9849550796658096,1.0156719714465483
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,0.027463929127743564,1.539447927138442,,
O=Cc1ccco1,0.027463929127743564,0.2045023300575414,,
CSc1nnc(c(=O)n1N)C(C)(C)C,0.027463929127743564,1.1726371897097654,,
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,0.027463929127743564,-1.0215200641140327,,
Oc1noc(c1)C,0.027463929127743564,0.0003866941933463142,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.027463929127743564,0.8708047366662293,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.027463929127743564,0.9574638632778565,,
ClCC=CCl,0.027463929127743564,1.3376388791974851,,
CC1OC(C)OC(OC(O1)C)C,0.027463929127743564,0.6025814576486522,,
OC(=O)C=CC(=O)O,0.027463929127743564,-0.9690989294838307,,
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.027463929127743564,0.2746274885785479,,
CNC(=N[N](=O)[O])NCC1COCC1,0.027463929127743564,-0.6902669794624975,,
CC(=C)C(=O)O,0.027463929127743564,-0.4594980326196918,,
CN(NC(=O)CCC(=O)O)C,0.027463929127743564,-0.48205851709131187,,
ClC=C,0.027463929127743564,1.6819157859967353,,
Oc1ccc(nn1)O,0.027463929127743564,-0.6494127520818966,,
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,0.027463929127743564,2.8917394950235265,,
COc1ccc(c(c1)OC)N,0.028260148603989954,-0.2557065825826247,-1.481662420553112,1.5381827177610918
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,0.0329158196374588,-0.07509896249967626,-1.3554584843169493,1.421290123591867
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.04302753462933855,1.8865580460346785,-1.3826231029872253,1.4686781722459024
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],0.053926817932095535,0.7526160071097443,-1.4143783749808858,1.5222320108450769
CSC(=O)c1cccc2c1snn2,0.06418482302563436,0.33646868040700656,-1.9120938754948062,2.040463521546075
ClCC[N+](C)(C)C,0.06808750683951369,-0.025387799890407722,-1.419327182164968,1.5555021958439954
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.07028974559623256,2.4426251517586928,-2.085637031207453,2.226216522399918
COC(=O)c1ccccc1C(=O)OC,0.07736882812175906,-1.0128372247051722,-1.5600526809276367,1.7147903371711548
CCCOC(=O)c1ccc(cc1)O,0.0853256926775034,-0.9203372888854956,-1.8751577063045495,2.045809091659556
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.11061607804062523,0.6716023589026847,-1.5250999544436876,1.7463321105249383
OCCO,0.11339539247849291,-1.1709068089307477,-2.7362335635490744,2.9630243485060603
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.11814047582987419,-0.07532793416325864,-1.280524325468122,1.5168052771278702
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.12013488157296787,0.7609258617641064,-1.3460048537638964,1.5862746169098323
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.12298570874933847,3.066963437904847,-1.5550906330695824,1.8010620505682593
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.1283386005600097,0.6485515770908835,-1.4403930134131435,1.697070214533163
ClCC[N](C)(C)C,0.1297485241126778,-0.3507905474264569,-1.2223658362475391,1.481862884472895
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.13848562366154213,-0.6264019650606861,-1.3223774259157874,1.5993486732388718
COC(=O)c1ccc(cc1)C(=O)OC,0.14043547904339443,0.19130299738850176,-1.5695873726979768,1.8504583307847655
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.14081217822904896,-0.2291345059654671,-1.1753327435591332,1.4569571000172312
COc1c(Cl)ccc(c1C(=O)O)Cl,0.14186105972185184,0.28377121583005716,-1.484445528769976,1.7681676482136799
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,0.14577456993984206,0.22228326139037405,-1.2500344256809215,1.5415835655606056
OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.745051357794347,,
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.15552958227835853,0.742513420926119,-1.0734429443317954,1.3845021088885123
C[N+]1(C)CCCCC1.[Cl-],0.15788868025102012,-0.45648377111502847,-1.1621688535602792,1.4779462140623196
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.16855373129492857,-0.6840010770259624,-1.0727767930493657,1.4098842556392228
O=C1CCCCC1,0.1715941600315024,-0.9671827907251261,-1.8217139201700094,2.164902240233014
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.17287932688685084,0.5949156754237579,-1.3500322125619768,1.6957908663356787
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.19022169661892893,0.8854890951511256,-2.055876464468119,2.436319857705977
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.1908354031827018,1.5156004979460933,-1.212887988847964,1.5945587952133675
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.20518411787057833,1.050863812602303,-0.8424248471837513,1.2527930829249079
OC(=O)c1ccccc1N,0.2055041693252705,-1.3023309286843994,-1.2989038710600438,1.709912209710585
OC(=O)C1C2CCC(C1C(=O)O)O2,0.21336703998105,0.20919427624554426,-0.5887414859794077,1.0154755659415078
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.22132088728723706,-0.20016624636310748,-1.7209799467916937,2.1636217213661677
CC=Cc1ccc(cc1)OC,0.2279166999973049,-0.3657125618924928,-1.2402990330716386,1.6961324330662486
COC(=O)c1ccccc1O,0.2283491461172793,-0.3740330955456876,-1.5210458962943054,1.977744188528864
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.23072676189190888,-0.12313266431090161,-1.5272589908523482,1.988712514636166
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.23997756707541118,0.5209576284133699,-1.4463619400425995,1.926317074193422
COC(=O)c1ccc(cc1)O,0.25037225876252306,-0.9938284615355355,-1.611938143538802,2.112682661063848
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.2577146285600159,-0.2269863455252203,-1.4030404986324396,1.9184697557524713
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.26677803805961603,0.926061809364747,-1.1252793484534913,1.6588354245727235
Clc1cccc(n1)C(Cl)(Cl)Cl,0.27119920462271646,2.363431871892868,-1.0710426846415708,1.6134410938870039
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.2715832471561647,-0.8280021578068849,-0.8833775022793897,1.4265439965917193
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.2720789084880422,0.5244304978725236,-1.278748172242084,1.8229059892181683
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.27409367015705566,1.6296719922204896,-0.8280736703155801,1.3762610106296913
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2851910641497158,-0.5235904048292048,-1.511931053618244,2.0823131819176757
NCCNc1cccc2c1cccc2,0.2871789510937937,0.37248052866231735,-1.0515751786039662,1.6259330807915535
c1ccc(cc1)Nc1ccccc1,0.2885268222406146,0.7838147697594608,-1.5618925699612205,2.13894621444245
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.2961632918520455,0.074095155651381,-1.080309978629991,1.6726365623340818
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.2995087770083648,0.3305121940113845,-0.5542018045916512,1.153219358608381
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,0.29964347018434645,-0.6072297750805989,-1.3874677891873692,1.9867547295560621
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.3035940583465616,-0.2727695865517595,-0.43347726102326345,1.0406653777163868
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.3113758536913452,-0.6343160172184156,-1.2239216873606231,1.8466733947433134
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3166523156898256,0.6595162253742823,-1.0104096741778605,1.6437143055575116
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.3198656016588174,0.3014732021092552,-1.0331091417982234,1.6728403451158584
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.32053441174692027,-0.2818738568701229,-1.4498919415463318,2.0909607650401725
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.32469607774325515,0.6898804626531899,-1.5699032455764184,2.219295401062929
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.3456506353336827,0.10690988899790645,-1.243238693951004,1.9345399646183692
O=N(=O)c1cccc2c1cccc2,0.34852047803658803,0.020984577481043508,-1.1898189591115795,1.8868599151847556
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,0.3553847932811696,1.2066217621691122,-1.2004484527572987,1.9112180393196379
Cc1cccc2c1n1cnnc1s2,0.3617878905898829,0.8238389774355175,-0.9613976389146902,1.684973420094456
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.36201965279034776,1.0968340181230818,-0.8194072684321679,1.5434465740128633
Nc1ccc(cc1)O,0.36579869444657503,-0.7983951029360405,-1.2038149078711864,1.9354122967643363
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.36670948176384216,-0.1774499209718248,-1.3609129581495814,2.0943319216772656
OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,,
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.37505208682872077,0.9853114881276623,-1.01856933631091,1.7686735099683517
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.3768827588399682,0.014905998457995392,-0.8273688824864354,1.5811344001663716
N#CCNC(=O)c1cnccc1C(F)(F)F,0.3773502508524844,0.7157046517694734,-1.5454325202858306,2.300133021990799
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.3846438876507821,0.12325116643447916,-1.2747818099124395,2.044069585214004
COc1ccc(cc1)N,0.3868239692680355,-0.5853366276411315,-1.0530528115067275,1.8267007500427985
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.3877147544498625,-0.04743064015554219,-0.9979351539742052,1.7733646628739301
CCCCSP(=O)(SCCCC)SCCCC,0.3890332189277538,2.4007284258395325,-0.7783099373677315,1.556376375223239
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.4032021554051291,0.10815045306512698,-0.9813878503864488,1.787792161196707
O=C1NS(=O)(=O)c2c1cccc2,0.40723696991801,-1.293649779215835,-1.1205335679322943,1.9350075077683144
Oc1ccc(c(c1)C)C,0.4072536805168838,0.9408153823686288,-1.007204713848292,1.8217120748820597
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.40786317456148863,0.8694411001359859,-1.1717786648831248,1.9875050140061021
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.41116135075203486,0.5521445556544645,-0.841343979839215,1.6636666813432848
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.4143207510433222,0.1213920435061682,-1.5695949175292188,2.398236419615863
c1ccc(cc1)c1ccccc1OCC1CO1,0.41773505078956386,-0.3443333156812774,-0.9384468732541236,1.7739169748332513
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.4242991425187709,1.4860902121726176,-0.6863411264524558,1.5349394114899977
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.42485111108462303,1.253093479525902,-1.0088191148191106,1.8585213369883564
Nc1ccc(cc1)Cl,0.42497573056279225,1.1682256940684133,-1.022267403470979,1.8722188645965638
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4264274006474792,0.3286512527182731,-1.0211607026242833,1.8740155039192419
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.427841786577392,1.5826913481762692,-0.7644924015045789,1.620175974659363
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.436084588364748,0.9526861841846117,-1.6286540888941843,2.5008232656236804
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,0.436906821285661,0.9925936484963287,-0.538559591320221,1.412373233891543
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.4505258215467141,0.26235420943811166,-1.0127590619762887,1.9138107050697168
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.457171551392738,-0.07114529045108281,-1.0190689742354766,1.9334120770209529
OC(=O)CCl,0.461102318563586,0.4982973080098996,-0.030476300781021703,0.9526809379081937
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.46273993317806167,1.500120551043568,-1.1318142956688475,2.057294162024971
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.4634117467774503,1.6343809977454966,-0.9277923511858008,1.8546158447407015
CCCCOCC(OCC(O)C)C,0.46822497389113676,0.17218502835569832,-1.2657076887115457,2.202157636493819
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.4701569724762277,0.6934790190863317,-0.7481835092171639,1.6884974541696192
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.47099947448188,0.29099307039793554,-1.19944130731096,2.14144025627472
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.48155890976292703,0.4343882750979413,-0.6284870560810515,1.5916048756069054
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.4823578716048226,1.4152669128460449,,
Cc1nnc(c(=O)n1N)c1ccccc1,0.4839097583839782,0.7244210611496396,-0.8096734167890767,1.777492933557033
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.49733582096891654,1.1405974821668619,-0.8535480267616993,1.8482196686995322
CCOc1ccc(cc1N)NC(=O)C,0.5002288609394199,-0.7854010249923875,-1.0926366020455573,2.0930943239243973
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.5095502762648562,-0.12749354475678243,-0.7160484978971507,1.735149050426863
CC(Cc1ccccc1)N,0.5136650033487811,1.4320213492988039,-0.9454643334399231,1.9727943401374852
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.5293370810266633,-0.4402319362267889,-0.5677686434234188,1.6264428054767455
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.5299220744932227,0.8115777853641719,-0.7685411801568631,1.8283853291433085
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.5300426121880375,0.6897954111019945,-0.7559726330878076,1.8160578574638826
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,,
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.5342282061932054,0.6335399283045177,-1.2785519397016967,2.3470083520881078
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.535709953447821,1.138298355243177,-0.7015575860046269,1.772977492900269
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5382098075426484,-0.40196888769519956,-0.8673948370065078,1.9438144520918046
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.5441405043996459,1.2508978152709322,-0.9023372619912566,1.9906182707905484
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.5461938088794368,0.7289022077868816,-0.9578588369685034,2.050246454727377
NC(=N)NCCCCCCCCCCCCOC(=O)C,0.5492547866052873,0.9931062920520995,-1.5852312322211517,2.683740805431726
C=Cc1ccccc1,0.5506129810665834,-0.43719545247852387,-1.4604589165568125,2.561684878689979
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.5571850988934612,1.1940711751182476,-0.7349133022744294,1.849283500061352
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.5580717399338293,0.9664819031399827,-0.34940414186588464,1.4655476217335432
OC(=O)Cc1cccc2c1cccc2,0.5606773423045464,-0.0812392609116973,-0.67576055624774,1.7971152408568327
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.5627658440032541,0.0940800532173745,-1.1172824088541897,2.242814096860698
O=N(=O)c1ccc(c(c1)N)C,0.5700429125822338,1.279187677997853,-1.1750335867286426,2.31511941189311
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.57288634276268,1.8417279953479162,-0.6990478140106289,1.844820499535989
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.5762149503081793,0.9198156615350678,-1.1798833112300666,2.332313211846425
NCC(c1ccc(cc1)O)O,0.5768604108298068,-0.21274676478407128,-0.6371050847619328,1.7908259064215464
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.5799987818552367,1.2338475101405761,-0.6650013481179441,1.8249989118284176
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.5838154261556486,0.18420980481719604,-1.7166799220130535,2.8843107743243506
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.5908321052047493,0.8640764377019816,-0.6444260801576273,1.8260902905671257
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.5954309017718181,-0.7065214948994436,-0.8081858127019425,1.9990476162455786
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.5998153086351229,0.8090077671685814,-0.7563094877533182,1.955940105023564
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6014954041268068,1.1902114152572187,-0.7310583999207758,1.9340492081743894
[O-][N+](=O)c1cnc(n1C)C,0.6120355767144978,0.9735075929471604,-0.5980173522583712,1.8220885056873668
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.6165046785181022,0.6765828786495807,-0.55129018405124,1.7842995410874445
Clc1cccc(c1)c1ccccc1,0.633983619805002,1.6736026866528875,-0.7892365553781391,2.057203794988143
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6344399179181721,0.2978797847408851,0.014672102454222902,1.2542077333821213
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6409864302425355,0.6687866205177715,-0.6799069808423265,1.9618798413273977
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6508302137422748,0.8511401782561373,-0.4401675598068395,1.741827987291389
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.65412928396399,1.1883104891669372,-0.6057744552048471,1.914033023132827
Nc1ccc(c(c1)N(=O)=O)N,0.6551113392288461,0.24556756610630756,-1.1346534431235968,2.444876121581289
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.656931233655112,0.8496734635012924,-0.4343394297112769,1.748201897021501
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6576956265339768,0.8409745087750948,-0.8401481849577652,2.155539438025719
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.6579579031854913,0.8244012204816238,-1.072227289551349,2.3881430959223313
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.65825167135586,1.0749534075166756,-0.8196733395627528,2.1361766822744728
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.6591488056925003,2.197760066703943,-0.9006689636717431,2.2189665750567436
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6655674242101078,0.9296503667570981,-0.7115924781746082,2.042727326594824
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.6678820212764974,1.7416261510318811,-0.278692503469975,1.6144565460229698
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6726872501261217,0.40281883334761076,-0.6368184284812625,1.982192928733506
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.6791260724183373,-0.14983469671578495,-0.8982719151069251,2.2565240599435996
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.6863098864876984,1.558351987474352,-0.7286763513810439,2.1012961243564408
CN1CCC(CC1)C1CCN(CC1)C,0.694095736406933,1.8027121763991545,-0.9460250412263983,2.334216514040264
Cc1cccc(c1O)C,0.7008491961123947,1.3087946941073485,-0.6008488044031545,2.002547196627944
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7013439331812296,0.27691392283721084,-0.35346233760221224,1.7561502039646713
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.7046620282741348,2.379457960150401,-0.8046978100633154,2.214021866611585
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.7090735327179805,1.2044119266519366,-0.49662471286873133,1.9147717783046923
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,0.7096895859432817,-0.004321373782642578,-0.4065511625724272,1.8259303344589906
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.7103241746733764,0.7554012986711326,-0.4918904433745952,1.912538792721348
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.7154426333740324,-0.18500355649180514,-0.33290554424451446,1.763790810992579
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.7172750865538059,0.5889412820108947,-1.3034810319554544,2.738031205063066
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7177276083114822,0.6502369560120504,-0.37794722576736384,1.8134024423903283
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7254270211781797,0.6990959232648295,-0.5963012513215677,2.0471552936779274
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7350825093509759,0.23355225509997868,-0.7998875022382488,2.2700525209402005
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.7373475672030053,1.5359130396208096,-0.4707855270797322,1.945480661485743
COP(=O)(SC)N,0.7404076302436915,2.687209307853558,-1.609634279862761,3.0904495403501437
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.7404126388427885,1.130222820427892,-0.3320980796787476,1.8129233573643246
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.7406150842781991,0.19703481698704578,-1.0466177127938623,2.5278478813502607
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7442504013717144,-0.143545627238422,-0.6550897595481484,2.1435905622915774
CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
COCCN(c1c(C)cccc1C)C(=O)CCl,0.7477686897382606,0.21190236661970266,-0.23608341012683687,1.7316207896033582
NC(=N)NCCCCCCCCNC(=N)N,0.7496540270970625,1.0914077611524307,-0.7075155969423429,2.206823651136468
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.7596212141531301,0.6289117435565361,-0.4755930656895747,1.994835493995835
ClCC(=O)c1ccc(cc1)NC(=O)C,0.7619073937721613,-0.8730472649380243,-0.3169413139397589,1.8407561014840814
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,0.7630336710365689,0.19339272766191082,-0.4597692589754302,1.9858366010485682
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.7649115438096357,0.6216929651431873,-1.5133037163620937,3.043126803981365
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.7704862825110392,0.3475367308737387,-1.0530989639518866,2.594071528973965
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7708792812948242,1.1443173332617613,-0.9924364771503207,2.534195039739969
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.7741818002920237,1.2698758559694194,-0.23973590469804618,1.7880995052820934
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7758002940468436,1.1761497473981843,-0.6182535841981092,2.1698541722917963
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.7789225016572453,2.0436874691588054,,
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,0.7952850202678614,0.8328895214033427,-0.42672331622021686,2.01729335675594
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.8003829110341018,0.3050966001866355,-0.9513666751289035,2.552132497197107
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.8046155665345629,2.4456562348692845,-0.5660394308110706,2.175270563880196
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.8069080389651369,1.2578957329638771,-0.5519735272032933,2.165789605133567
CNC(=O)Oc1cccc2c1cccc2,0.8109350144250098,0.5255214895917043,-0.5550746157903357,2.176944644640355
OCCn1c(C)ncc1[N+](=O)[O-],0.8199985068683089,0.05729763111133231,-0.34920094433551596,1.9891979580721337
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.8210251054533128,1.4183119750954112,-0.5848820383362906,2.226932249242916
CC(OC(=O)Nc1ccccc1)C,0.8314110588144612,0.7909678031634652,-0.5695375906392723,2.232359708268195
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.8326000570896083,1.4432475594325607,-0.6791608435495052,2.3443609577287217
Cc1ccc(c2c1cccc2)C,0.8337372584791177,0.7623808700538108,-0.5684734321651338,2.235947949123369
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.846366370461431,0.8012879425395989,-0.5886277183705311,2.281360459293393
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8473522410241132,1.0914292030286552,-0.1042547056442793,1.7989591876925057
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8508957320412897,1.0440453166077193,-0.43158158401505087,2.13337304809763
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8534205046444463,1.1227611514363303,-0.4972128852006432,2.204053894489536
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.8569855765472653,1.4329265583997897,-0.4379754320348349,2.1519465851293655
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.859696833736881,1.9724057881737742,-0.7328843807355182,2.4522780482092803
CCOC(=O)C1OC1(C)c1ccccc1,0.860895057364604,0.0713276803117519,-0.5291744289897607,2.2509645437189687
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.8609390464519595,0.6330356796840821,-0.6174495027664644,2.339327595670383
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8636725915622391,0.596057844345424,-0.19888657165301937,1.9262317547774974
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8712382420137945,1.2121139742688225,-0.59688295152836,2.339359435555949
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.8723173464729963,1.4216129602890024,-0.5977865005635863,2.342421193509579
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.8728262696846768,1.0477404634091794,-0.41368515438646536,2.159337693755819
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.8729731260695837,1.3372138456888123,-0.775142252914542,2.5210885050537093
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,0.8747048984208539,2.0980543258392204,-0.5835633497271819,2.3329731465688894
Oc1ccc(cc1Cl)C(C)(C)C,0.8770132672962522,-0.06807448990764815,-0.6820465130125969,2.436073047605101
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.8791912349164136,1.5534473004973242,-0.6599621441934546,2.4183446140262816
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.8807366324874748,1.2961242226802938,0.015353225661520975,1.7461200393134286
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8811567184257476,0.794903952421516,-0.3675883880658217,2.129901824917317
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.8859341246215598,1.425436324184721,-1.2430960602374892,3.014964309480609
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.8873803063113546,1.9104702234118585,-0.3652596642592023,2.1400202768819114
CCCN(C(=O)SCc1ccccc1)CCC,0.8893855888404861,2.03861687869583,-0.3885167436385989,2.1672879213195713
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8897921638292514,1.1560388165278184,-0.17083667326940022,1.950421000927903
Cc1cc(C)nc(n1)Nc1ccccc1,0.8904016717284544,-0.04497070529276922,-0.512110480662155,2.292913824119064
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.8925703385556493,0.9018410165394664,-0.22450572133220092,2.0096463984434996
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,0.8940680865080254,1.1194783296682078,-0.7223941915062319,2.5105303645222827
CCc1ccccc1,0.89689786264908,-0.5112953603900519,-0.35901070735915375,2.1528064326573135
N=C(NC(=N)N)NCCc1ccccc1,0.9008151629944093,0.4489771869661306,-0.30406768073788715,2.1056980067267057
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.9027778987218475,1.1772175409292547,-0.10325335599776042,1.9088091534414555
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9030447689355179,0.5949126228338617,-0.23949924626629637,2.0455887841373324
Nc1nc(NC2CC2)nc(n1)N,0.9047380964700885,0.535979488431033,0.067186710950499,1.742289481989678
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.9050216908965811,-0.39915433395821653,-0.5468742804261741,2.3569176622193364
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.9066131755242912,1.0760827768868946,-0.381226764745378,2.1944531157939604
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9086858713605497,0.8800878398672254,-0.12438038440458521,1.9417521271256846
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.9104802134568298,1.1745924772260374,-0.32963573054522965,2.150596157458889
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,0.9128148604549164,1.187507779053734,-0.23383010129100912,2.059459822200842
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.9131633966160686,-0.49516954484866715,-0.8693183155246151,2.6956451087567523
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.9200021789224692,-1.2528772925637603,-0.4554694003177463,2.2954737581626845
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.9227116137862051,1.5468761176844468,-0.4262363209340879,2.271659548506498
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,0.9227753048934282,1.212185432936977,-0.04584270937821222,1.8913933191650685
Clc1ccccc1,0.9232918511815086,-0.027797943350299427,-0.41137951608577283,2.25796321844879
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9277298728150555,0.7455486046549836,-0.18527884068369616,2.040738586313807
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.9296483482600035,1.0375833065542488,-0.6315255840155087,2.490822280535516
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.9321769239773405,1.6420651529995463,-0.19309126306695257,2.0574451110216336
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.9321981306315879,1.3505969838253369,-0.08151036465600559,1.9459066259191813
CC1=CC(=O)CC(C1)(C)C,0.9336167238978367,-0.1123368357453173,-0.018424087552906587,1.8856575353485798
O=C1CCCCCN1,0.9341987008948578,-0.04324435400848393,-0.9664289197292593,2.8348263215189746
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9406424418503039,0.1903762584868273,-0.49587544539365,2.3771603290942576
CC(NC(=S)[S])CNC(=S)S[Zn],0.9473376610141144,1.7630850363724944,0.10958345527224223,1.7850918667559865
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.9590915772291542,1.204123085861569,-0.6362754309953706,2.5544585854536788
NC(=O)c1c(Cl)cccc1Cl,0.9598644197014677,1.0332999123599014,-0.542343066740263,2.4620719061431986
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,0.9600720126768856,1.846185135655471,-0.44848356525723254,2.3686275906110037
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9622770696854968,2.080976620995296,-0.5599083843893393,2.4844625237603326
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9652226385073656,0.0840200858597756,-0.7448710099310506,2.675316286945782
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,0.9666578765721873,1.062701827638619,-0.475168527377707,2.4084842805220816
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,0.9670847982281274,0.12242134816022694,0.012819037470278571,1.9213505589859763
CC(=O)O.CCCCCCCCCCCCNC(=N)N,0.9727454380708632,0.835290336460121,-0.7587162200876435,2.70420709622937
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9731517345841448,0.9231048061339493,-0.657333006917583,2.603636476085873
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.9735069633810918,0.26229064755923226,-0.35431104805683167,2.301324974819015
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.977101000497105,2.992124256232415,-0.6321961280404214,2.5863981290346314
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.9786830835147584,1.7930123052435918,-0.17363669937224335,2.13100286640176
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.982044955964711,1.4662426584017179,-0.5681631018670245,2.5322530137964465
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9828864553107948,1.0796261914480385,-0.3360337660623982,2.301806676683988
CC(c1ccccc1)C,0.9840574507416769,-0.5123601234558565,-0.41205367290765016,2.380168574391004
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.9847049643801205,0.7461620686189487,-0.573327403862488,2.542737332622729
O=C(Nc1cnns1)Nc1ccccc1,0.9886398383660916,0.8657910070679165,-0.269847178763268,2.247126855495451
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.9909182089314503,0.6903704997330997,-0.40325331570459366,2.3850897335674945
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.9930876073186314,1.4258760926640153,-0.05254280599648897,2.038718020633752
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,0.995272572997013,0.4254131908061819,-0.2682002994431011,2.258745445437127
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.997614046299843,1.6278800180616648,-0.43327710892398075,2.4285052015236666
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.0006896642668046,1.1310207139253916,-0.3622055004850717,2.3635848290186807
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.002493701095904,1.1715755542485882,-0.42976482832101826,2.434752230512826
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0042419685905644,1.147770930510307,-0.5054492316815502,2.513933168862679
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0063329854753331,0.34459526699145665,-0.3725361784220975,2.3852021493727635
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.0077506055658285,1.5893745854018753,-0.31364435517615563,2.3291455663078127
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0082526478644482,2.0938643699223247,-0.4106490994686851,2.4271543951975816
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.0130938137414707,1.345446042594121,-0.2525816474733844,2.2787692749563258
ClCC(=O)N(c1ccccc1)C(C)C,1.0152463365545377,0.9639702693434566,-0.05040309466866577,2.080895767777741
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.0200678090754631,3.8661251994963206,-0.3809079118344454,2.4210435299853716
OC(=O)COc1ccc(cc1C)Cl,1.0210733798643516,1.3619681642499644,-0.4964277667321422,2.5385745264608452
NC1CCCCC1,1.02123880235111,0.2237441581268812,-1.2943280665250316,3.3368056712272516
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.022895571177487,1.16083631708535,-0.3170063341821665,2.3627974765371405
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0232935960464797,0.9654517529015312,-0.39284728771116595,2.4394344798041256
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.025407755861363,0.4039750104769187,-0.2821014434873508,2.332916955210077
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.0280043078779317,0.5180846348916255,-0.03823743570606042,2.0942460514619237
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,1.0323707563415894,1.044780686600013,-0.5990332244248102,2.663774737107989
COc1cc(Cl)c(cc1Cl)OC,1.0324686038387472,0.21917163032699746,-0.48560478576489285,2.550541993442387
Nc1cnn(c(=O)c1Cl)c1ccccc1,1.0329558917729187,0.6070879284481314,-0.7251061635864662,2.7910179471323033
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.0361384227551367,1.9613055593086137,-0.45006172938154765,2.522338574891821
C[n+]1ccc(cc1)c1cc[n+](cc1)C,1.0409000229054426,1.6960699357246314,-0.781451926773532,2.8632519725844174
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.0431677835146975,-0.2923668466362255,-0.3522967496638536,2.4386323166932486
CCN(C(=O)SCC)C1CCCCC1,1.0448902608205588,1.8560488835760365,-0.12351419654037965,2.2132947181814973
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0492771884120444,0.29576366269121235,0.27480211236349283,1.823752264460596
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,1.0544740047756835,0.8215974362153047,-0.5977152740430143,2.7066632835943816
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.0556811987102244,1.2827069197448362,-0.5610613593245923,2.672423756745041
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.0571101101698013,1.2721660588211523,0.17115481650624265,1.94306540383336
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.0598587636515708,0.8951787961648487,-0.3077186861797794,2.4274362134829213
NC(=O)c1cnccn1,1.061956055553503,-0.806776718728446,0.19908179514825652,1.9248303159587494
c1coc(c1)c1nc2c([nH]1)cccc2,1.063849884798629,0.9035418882825467,-0.5122680554126466,2.639967825009905
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,1.0670879972096,0.8929820522371902,0.025114857773590016,2.10906113664561
CCSC(=O)N1CCCCCC1,1.0689527071328613,1.5367491723403042,0.12153409412521832,2.0163713201405042
Clc1ccc(cc1)Cl,1.071195557860968,-0.3098004456017336,-0.4048883131211958,2.5472794288431317
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0738918307341832,0.9910514773227314,-0.30759717913014684,2.4553808405985134
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.074903700492722,1.4947007586050614,0.20500790327707807,1.9447994977083658
N#Cc1c(N)nc(nc1N)NC1CC1,1.075345517196994,0.9368168120324242,-0.13886791877549864,2.2895589531694864
c1ccc(cc1)c1ccccc1,1.076186900632587,-0.2098365950696554,-0.4085093446512067,2.5608831459163808
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.0775391875086149,2.0047071116780755,-0.5997414643464825,2.754819839363712
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.0802415311546705,0.446231021019864,-0.2059479213307549,2.366430983640096
CCNc1nc(NC(C)C)nc(n1)Cl,1.081476379868916,1.1473611962004826,-0.2144241784088503,2.377376938146682
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0826469242664112,1.8330669051288462,-0.2917652589241375,2.45705910745696
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.084208175392519,1.1649961134920308,-0.3876069234668571,2.556023274251895
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.0860709200187972,1.2728492955894033,0.051887139213097955,2.1202547008244963
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,1.0873432360422406,0.36853593732630685,-0.2698993695126066,2.444585841597088
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.0912157250003285,0.1399076639183564,-0.48013106432344754,2.6625625143241045
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.0928657023664807,1.302657301989526,-0.07194552145393684,2.2576769261868983
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.0975006754038754,0.2448724686893053,-0.11211912517479816,2.3071204759825488
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.1011448466073892,1.4631725933182014,0.13281435011664966,2.0694753430981288
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.1024034604320094,0.3390107151296022,-0.05695775314645446,2.2617646740104735
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1051309223517185,0.816844084565987,-0.36434904957073866,2.5746108942741754
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,1.1121136686675859,1.3989182722159768,-0.06476826024739735,2.288995597582569
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1141523333358745,0.926061809364747,-0.25369882068294936,2.4820034873546986
CNC(=O)ON=C(C(=O)N(C)C)SC,1.1178322743317908,1.6507613373118732,-0.017932724225210528,2.253597272888792
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,1.1185776609872111,1.031367642488918,-0.38555443115229004,2.6227097531267125
S=c1sc2c([nH]1)cccc2,1.1189474037075422,-0.6516946592276465,-0.3269979112509087,2.564892718665993
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.1190800384661748,1.3926307718235211,-0.529926833524557,2.7680869104569066
S=C1NCCN1,1.119629111338842,2.611330536023378,-0.08046217768940656,2.3197204003670904
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1210895735517001,1.0114633380715627,-0.6769510735667976,2.9191302206701977
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1258859980365594,1.0248666645919495,-0.4855292172183592,2.7373012132914782
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.1259987866520649,1.5947226210669956,-0.26048412813893673,2.5124817014430665
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.1301191008873226,1.5762300113736614,-0.2043032049001563,2.4645414066748015
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1325542923787961,1.4073569873961393,-0.37353678681144964,2.6386453715690417
c1scc(n1)c1nc2c([nH]1)cccc2,1.1340256433891718,0.8266097485348047,-0.4835345848893793,2.751585871667723
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.1342245045120107,1.4674749278877894,0.32446201650485207,1.9439869925191693
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.1344642276958352,1.2174242750644266,-0.2546854714616724,2.5236139268533426
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.1360019433928137,-0.3621619134969115,-0.2152518855741019,2.4872557723597293
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,1.1360448901888338,1.2580215857840296,-0.3198896849904509,2.5919794653681185
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.1362672968113567,1.8215698600522623,-0.19701141652251586,2.4695460101452293
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,1.140307892122918,1.4927514860812132,-0.11235721507942253,2.3929729993252584
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1404482105814302,2.0552459785864565,-0.24134125043148846,2.5222376715943486
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1430247537687046,1.4555533513757934,-0.2788331006466074,2.564882608184017
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1453480152103785,1.3858391057784551,0.9043588696246498,1.3863371607961072
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.1498457856006927,0.585645126657133,-0.009793574933797844,2.3094851461351835
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1548426042558229,1.5913530743442346,-0.23313845346218431,2.54282366197383
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,1.1554485153534628,1.4854920926979605,-0.9748483649806854,3.285745395687611
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1628335526284999,1.5695540488911521,0.3080684734676076,2.017598631789392
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.1628378598465385,0.8145428425980741,-0.2379580775043002,2.5636337971973773
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,1.1652068655636576,2.1661965219008414,-0.3154694365103292,2.6458831676376446
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1655248583167308,0.6942188487450178,-0.07216982022160323,2.403219536855065
CC(OC(=O)Nc1cccc(c1)Cl)C,1.1673605072942634,-0.36925297501043064,-0.21112938778020718,2.545850402368734
Cc1cc(N)c(cc1C)C,1.1681664581354305,0.3316606839304537,-0.09536703243858025,2.4316999487094413
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1682065456553288,0.6579046622102105,-0.11851492614698,2.454928017457638
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.169739033474355,1.2267915364902278,-0.14154924955651738,2.4810273165052275
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.171930110070332,1.4025399993727952,0.0006399211980396835,2.3432202989426245
N#Cc1c(Cl)cccc1Cl,1.1737668876583724,1.7840159290380728,-0.2116469866670685,2.5591807619838134
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1738099724732376,2.083735603129189,-0.24071412064633702,2.588334065592812
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,1.174963043136326,1.3000842641666306,-0.3746340485744073,2.724560134847059
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,1.1792730589557656,2.9375684468373877,-0.8911370873585793,3.2496832052701103
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1802608785671747,1.1201303088977508,0.030156392270977328,2.330365364863372
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1818417127452283,1.825126471112583,-0.3019191605919922,2.665602586082449
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.1841106770877357,0.22438227140350767,-0.13643490018076943,2.5046562543562407
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.1856774659043967,0.2957207588154646,-0.2056487102451372,2.5770036420539304
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1863174228451643,1.4910530201781254,-0.3370693073606825,2.7097041530510113
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.187507779053734,0.7098095160296959,,
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1882876264080122,0.8165675546114508,-0.25327075188084947,2.6298460046968737
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.1889520871086474,0.2627675885591969,-0.3177262011567019,2.6956303753739967
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,1.1906353367651235,1.8152234217491505,-0.015331458749002547,2.3966021322792495
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.191423123275042,1.3829378013271083,0.16564321691655692,2.2172030296335272
COC(=O)Nc1nc2c([nH]1)cccc2,1.1919448710784775,0.14495892528589976,-0.3825155395202793,2.766405281677234
C1CCN2C(C1)C1CCCCN1CC2,1.1920087927313734,2.528856738159874,-0.7759538526706098,3.159971438133357
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,1.198750591608982,2.2516879065790425,-0.039245135602173464,2.4367463188201377
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.1987595602249197,1.2473140302104877,-0.28520183977892577,2.682720960228765
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.2010068031242451,1.7295132231018862,0.4559718924787872,1.946041713769703
CON(C(=O)Nc1ccc(cc1)Cl)C,1.2023940032059899,2.0307005985741227,-0.20337668244243456,2.6081646888544143
CNC(=O)Oc1cc(C)cc(c1C)C,1.2038643812099548,0.5137821153320272,-0.0781043046453318,2.4858330670652413
CCCCc1c(=O)nc([nH]c1C)NCC,1.2066341198613513,0.9228138459141033,0.304907658618067,2.1083605811046358
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.210898914243499,0.9654517529015312,-0.2696443229366996,2.6914421514236975
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2117646039344605,1.3763449924968219,-0.19997061868876953,2.6234998265576905
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2118638167581146,1.4462747066967268,-0.2916794068218662,2.7154070403380954
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.2154733947112422,0.780075086811172,-0.2696572415839835,2.700604031006468
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.2162017774325495,1.276895587301321,-0.03753838808430365,2.4699419429494025
ClCC#CCOC(=O)Nc1cccc(c1)Cl,1.2176765331084902,-0.24142195171199538,-0.10429285151710332,2.5396459177340835
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.218808157439334,0.5864152712755908,0.7616919216600918,1.6759243932185761
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.2188914895914715,1.6004820295651263,-0.2156012934177629,2.653384272600706
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2196091343279853,2.170831362029858,-0.22098238907658585,2.6602006577325565
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2198224626335301,0.7134465170165842,-0.022300222613496512,2.4619451478805567
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.2204130984475732,1.286098038116031,-0.08788518033712078,2.528711377232267
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.2212990197700166,1.4237162949891773,-0.35295925834466324,2.7955572978846965
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.221873680947039,1.2735988378970775,-0.1402351377437674,2.5839824996378455
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.2225494533540424,0.3629004385826259,-0.23858255170848874,2.6836814584165736
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.2253383664260395,1.182467683028378,-0.21145072737670367,2.662127460228783
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2267741370712948,1.5306788154847526,0.18122732944076136,2.2723209447018284
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.2322709537831806,1.8226655444942998,-0.49553398567329254,2.9600758932396536
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.2333790592488032,2.0392344018800066,-0.21360215229593904,2.680360270793545
OC(=O)COc1ccc(cc1Cl)Cl,1.2335324385062785,0.5520671344078197,-0.22853708281643015,2.695601959828987
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2337976873925265,1.5497336697290072,-0.053251584091934534,2.5208469588769873
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.2344445632499215,1.4266525603430633,-0.22575044341671813,2.694639569916561
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.2347750290743884,1.9105187973125632,-0.26586136280692374,2.7354114209557006
CN(C(=O)Nc1ccc(cc1)Cl)C,1.2348494522762237,0.2011767757795997,-0.028140302674185325,2.4978392072266327
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.2358614324532124,1.8628991954208771,-0.2000849753653735,2.671807840271798
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2386562322181764,1.112916569666931,-0.18625895868217146,2.6635714231185244
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.2396983770402716,1.0174100489993485,-0.20279975044037157,2.682196504520915
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.2415739831887753,2.3796869305976593,-0.33891773807821846,2.822065704455769
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.2425686233778488,1.0360328271872385,-0.0804463459633904,2.565583592719088
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2428163046081084,2.170818490231342,-0.15755839723501452,2.6431910064512314
OC(=O)C(Oc1cccc(c1)Cl)C,1.24544455937345,0.30236968685337956,-0.23770948345285148,2.7285986021997513
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2505734731775733,1.070034717984175,-0.3631387173894012,2.864285663744548
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.2555083290820275,0.18978765094763042,-0.16214592555764207,2.6731625837216972
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.2560602605183993,1.7450328710979002,-0.24309456123191864,2.755215082268717
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2620621602700661,3.6948421712135144,-0.08840608341560352,2.612530403955736
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.26263595821709,1.341365706712129,-0.10557333216864251,2.6308452486028227
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.2663858119476652,2.0557292560677216,-0.193189163620757,2.7259607875160876
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,1.2675327325368047,1.5566118285721733,-0.3100106792162216,2.845076144289831
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.2680556123021491,1.5453990229022387,0.22606612575498852,2.3100450988493098
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,,
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.268917964900977,0.8442020296654076,-0.0908076813856662,2.62864361118762
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2696230132361468,1.4554305260698461,-0.24833872923919897,2.7875847557114923
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2710041542690254,1.0730045445647032,-0.23861238448068622,2.780620693018737
CCSC(=O)N(CC(C)C)CC(C)C,1.2758836388040933,0.33720440522271905,0.6741342301546266,1.87763304745356
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2791925269180993,3.2319615946008633,-0.03526116023650072,2.5936462140726992
CNC(=S)S,1.2796956162080564,1.3967148564744987,0.2326839769239104,2.3267072554922024
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.2856752818307169,1.9272355789492495,0.16693674772876865,2.4044138159326653
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2869702332026605,2.138294674164148,0.10278642853133402,2.471154037873987
CN(C(=S)SSC(=S)N(C)C)C,1.2876309530035221,1.3202996191280358,0.10373687985610136,2.471525026150943
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2907221863331988,1.0286081692924771,-0.15574269580460132,2.737187068470999
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2907937516647585,2.1597809534601558,-0.05283724528552192,2.634424748615039
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2920756571235843,1.7008851163994632,-0.3356498780524677,2.9198011922996363
CNC(=O)ON=C(SC)C,1.2964429470580496,1.0595589658676712,0.2238906285850497,2.3689952655310496
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.298063271723608,1.2841971462426878,-0.07401856859916367,2.67014511204638
CON(C(=O)Nc1ccc(cc1)Br)C,1.2988178805720407,1.5797464954135645,0.21786196484361553,2.3797737963004657
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.307862433766729,2.016567677914724,-0.09247922787854512,2.708204095412003
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3132001529411814,1.764850463526756,0.0013264490082853797,2.6250738568740775
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3132071267446905,1.863247733673337,0.11530834282897962,2.5111059106604015
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.3136783878495786,2.3457079184197034,0.11383887896752154,2.513517896731636
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.324820647316994,0.7637598179628551,0.10017371225225635,2.549467582381731
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.32765353974566,1.8155357106530094,-0.1470910707681845,2.8023981502595046
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.3281401738894867,1.0653500770992892,-0.5998241612181598,3.256104508997133
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.3287287108635737,1.8250684064715574,0.11126221317707441,2.546195208550073
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.329355587247609,1.0357262236334814,-0.3331593232363186,2.9918704977315365
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.3340522644933686,1.411773125869789,-0.16099135869318149,2.8290958876799186
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.3357167181935943,1.6308806632155042,-0.1958013548610007,2.8672347912481895
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3381010144059176,1.549581519063189,-0.1501495863130511,2.826351615124886
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.3425979445939942,0.6026162443427237,0.6895710659477687,1.9956248232402196
CN1CN(C)CSC1=S,1.3434153740241839,1.4859838195993507,-0.5393940226753255,3.226224770723693
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,1.3436398002595211,1.5913361259361893,0.15062306794381009,2.536656532575232
CNC(=O)ON=CC(SC)(C)C,1.3492345380583741,3.279352906359489,0.3231273693852079,2.3753417067315405
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.3588940090647434,-0.04898530257071102,-0.2915722540148511,3.009360272144338
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.363667108982067,2.1221450940410347,-0.08725224682712152,2.8145864647912555
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3636807647320384,0.24986813023130466,0.24298181271286712,2.4843797167512096
CNC(=O)O/N=C(\SC)/C,1.370273914781264,0.9267583523880014,0.0024936128473667107,2.7380542167151614
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.3703256974860039,2.4811177240761255,0.3340329707171774,2.4066184242548303
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,1.3714097162527992,1.2544489954403404,-0.05381833486159593,2.7966377673671943
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3762587488080837,1.6922125433461526,-0.17297831114686635,2.925495808763034
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,1.3782656078705777,0.40346887816639565,0.022571718072323055,2.7339594976688324
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.3924582865512813,1.9951629390616903,0.0880310289616053,2.696885544140957
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4012529526399602,2.408089899068857,0.21896732203944924,2.583538583240471
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.4026904809192595,1.2479822997809782,-0.10564302868900621,2.911023990527525
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.4046273345888982,1.2716218656999372,0.091215661554229,2.7180390076235676
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.409741771900682,1.876475019057268,0.1864123378236906,2.6330712059776733
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.415266912846045,0.4823578716048226,,
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4185750365860779,0.5227050622218726,0.4907877783443563,2.3463622948277996
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4235898866929046,1.1046327112266383,-0.16804895327975466,3.0152287266655637
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,1.4321391790332865,0.7618534935689649,1.099188207986552,1.765090150080021
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.4328906321427552,1.598814644976232,-0.1723648066333543,3.038146070918865
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4384485932296032,1.6042019938366077,-0.27756920406006724,3.1544663905192736
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.43919607269288,1.7998885403761986,0.34343800677483305,2.534954138610927
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4439128644596544,1.550259406220714,-0.1121240340273495,2.9999497629466583
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.4490198546012651,0.28374617410396336,0.35389267012149106,2.5441470390810395
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.4508295009678362,1.5590909179347823,-0.05162567202694324,2.9532846739626155
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.4632996382444066,1.7796314025521536,0.29395153709139965,2.6326477393974135
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.466187755946177,2.849366346253572,-0.013345912836649987,2.945721424729004
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.4727664479251645,1.896880746454286,0.0792815132435627,2.8662513826067664
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.477874828445409,1.386909067965439,-0.09699581517706823,3.0527454720678864
[S]C(=S)NCCNC(=S)S[Mn],1.4850259310592,0.597669823868334,0.7240942554209828,2.2459576066974174
N#Cc1cc(Br)c(c(c1)Br)O,1.4920060949295826,1.5392524581558031,0.30633124617769214,2.677680943681473
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.4937441922589667,1.820333331309502,0.21458885860797783,2.7728995259099554
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,1.4942284208732677,0.2760684247270624,-0.02935073011970002,3.0178075718662356
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.4996456062135723,2.003948257998995,0.20581954398763425,2.7934716684395102
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.5043165140164643,2.309954619710552,0.25024644575203836,2.75838658228089
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.509029554534445,0.30713546264273256,0.5369712172194162,2.481087891849474
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.514328080499284,1.549581519063189,0.5773046444152886,2.4513515165832795
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.5293924198758904,2.839351425563838,-0.1476506459710054,3.2064354857227864
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.5405918759085473,1.283689342200183,-0.020848741722524267,3.102032493539619
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.5431253429892389,1.5561583389288367,0.4511806728364329,2.6350700131420446
CCOC(=O)C=C,1.5434339475465266,-0.39394353931557446,-0.5567837001065381,3.643651595199591
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,1.551404924987525,1.895001050700366,0.23057607770357902,2.8722337722714713
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.563812762215236,0.3241850105488455,0.0026207496688621656,3.12500477476161
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.5662091112011383,1.4703900101310987,0.4234243465637222,2.708993875838554
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5662349829740345,2.13623711914471,0.1360643366993468,2.9964056292487222
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,1.5665428585431398,2.3820356307764845,-0.15525236027821498,3.288338077364495
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5789180597045929,0.8323812299293085,0.42400676969772366,2.733829349711462
CSCC(=NOC(=O)NC)C(C)(C)C,1.587163318744542,1.5609358621389502,0.13030009501032724,3.0440265424787567
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,1.5909041513046518,2.1476664224397912,0.13200424774507913,3.0498040548642242
S=C1NCCNC(=S)S[Mn+2]S1,1.5969164956685653,0.9643301653483193,0.7451007177568271,2.4487322735803034
CNC(=O)Oc1ccccc1OC(C)C,1.6085101731883287,0.6305406884193396,0.06022785229613059,3.156792494080527
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.6132860154800488,1.5738792912533845,0.44380673785826086,2.7827652931018365
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.6146081193758826,1.7106563548813654,0.39995224551140685,2.8292639932403585
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.6187715649877354,1.2065658549221894,0.47917077714490386,2.758372352830567
CCCN(C(=O)SCC)CCC,1.621503143911183,1.1011057762548884,0.49439035991851665,2.74861592790385
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.6253351780367633,2.119602942245447,0.334333847643852,2.9163365084296746
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.642340563441329,2.2845565889047834,0.4242389343970707,2.8604421924855874
c1cc[n+]2c(c1)c1cccc[n+]1CC2,1.6476073455163902,1.7379002714577032,0.170130602927701,3.1250840881050794
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.6633265595259659,0.7471227074362395,0.5358814207047038,2.790771698347228
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6639270067794343,1.1449627881453102,0.37746416089088686,2.950389852667982
COC(=O)C=C(OP(=O)(OC)OC)C,1.6742986540500737,2.8064580114337825,-0.23891458639938712,3.5875118944995346
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,1.6918913634269086,3.558351987474352,0.33519706921604175,3.0485856576377754
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,1.7021530974416188,2.3806193392221147,-0.10761790712255803,3.5119241020057954
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.7129810566729298,2.086832774211438,0.17643664630557887,3.2495254670402804
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.734935544101342,0.4417235394286475,0.32514449832822145,3.1447265898744625
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.7556389991430448,1.9591604053146598,0.840656790947364,2.6706212073387254
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.760352800365756,1.3639034458432429,0.21780017905036386,3.302905421681148
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.7779372246802967,1.225205758260884,0.43077566792655864,3.1250987814340347
COP(=O)OC,1.7815253097219825,0.04158425126817697,-0.8086383543827069,4.3716889738266715
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.7840022535335178,1.5351529104366932,0.33209544021592774,3.235909066851108
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.787309989374135,1.8510890068906436,0.868908754661696,2.705711224086574
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.8001382888320379,2.4732602189766197,0.15227686512155825,3.4479997125425177
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.8034398422734792,2.1159129945213895,0.6514719086972995,2.955407775849659
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.8134881211588836,1.0855457707987952,0.42807523730226804,3.1989010050154993
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.814142575301891,1.458183705956146,0.5526640737924313,3.0756210768113506
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.817964656963419,2.2700099715097792,0.49446167728446677,3.1414676366423713
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.8340641583062904,0.9758017677931314,0.986069031780001,2.68205928483258
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.856203400629463,1.7666484723467257,0.16999573999041595,3.54241106126851
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.8735424266059915,2.004066604522654,-0.4078594023165212,4.154944255528504
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.885698110290361,1.2211327542550814,0.6204081427415513,3.1509880778391706
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.9006673464699737,2.303556236861001,0.5875811089930192,3.2137535839469282
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,1.9093898039818566,2.1632497125104866,0.23190939611699424,3.586870211846719
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.91622878772715,1.7843888703871507,0.3316304798352885,3.5008270956190115
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.928889243525147,2.100015437450609,0.5395007554593867,3.318277731590907
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.9518631193074936,1.723342922261923,0.4650381137437021,3.438688124871285
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,1.957697904468612,2.7014962455330385,0.6196491338218766,3.2957466751153475
CNC(=O)C=C(OP(=O)(OC)OC)C,1.9676167062629375,2.6954017736563625,0.33628866444200156,3.5989447480838734
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,1.9693212082420555,0.3159000388714622,0.3301023669466703,3.6085400495374405
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,1.9836088102978542,2.6230764755819704,-0.20551579777951834,4.172733418375227
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,1.986034596947604,1.8436697332452026,1.4017142783340844,2.570354915561124
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,1.9912842559479893,2.7420815496859414,1.0219409992331063,2.9606275126628723
COP(=O)(OC=C(Cl)Cl)OC,1.994643441803903,1.997268865188937,0.6164225667829379,3.372864316824868
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.9989492675413298,1.3996588688637353,0.6991932221370796,3.29870531294558
CCOP(=O)O,2.018220417446676,-0.5604685709801248,0.5794199080530213,3.4570209268403302
CSc1ccc(cc1C)OP(=S)(OC)OC,2.0347658093289285,2.689282029336228,0.636005620093921,3.433525998563936
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.0367135716405516,0.7139468805215903,0.7212691395280884,3.352158003753015
S=C1NCCCN1,2.045007442558579,1.34157008240595,-0.38861047448070263,4.478625359597861
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,2.0593992081202934,2.3796869305976593,0.3978717322590839,3.720926683981503
CCNc1nc(NCC)nc(n1)Cl,2.066370856435185,1.5929887382061456,0.9377190763531658,3.195022636517204
CCP(=S)(Sc1ccccc1)OCC,2.0696701548265257,1.9427021271839109,-0.1896921498916262,4.329032459544678
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,2.0835423440119483,2.8125920975774465,0.8487456083400464,3.31833907968385
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.090708792100279,2.305860052357369,0.7114885323159588,3.4699290518845993
NC(=S)NNC(=S)N,2.0927229717981355,-0.7996024258846957,1.2315177491319105,2.9539281944643605
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.099931181685029,0.5918350597992886,0.4776566741456796,3.7222056892243787
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,2.1104214946946045,2.640031784174095,1.2194042995257253,3.001438689863484
COC(=O)/C=C(/OP(=O)(OC)OC)\C,2.1706429990081273,2.8064580114337825,0.7515566335420278,3.589729364474227
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.175848863477481,1.730499539157225,0.6424264715022179,3.7092712554527436
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.2024175127325796,-0.5664846315071651,0.712601117597365,3.692233907867794
CCSCCSP(=S)(OCC)OCC,2.2237191726788326,3.438385878959815,0.4086386031278837,4.038799742229782
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2559310067116534,2.67993684040502,0.7739575857183423,3.7379044277049642
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.2843635575569547,2.3299703776416365,0.9823927776196133,3.5863343374942964
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,2.2912744469927437,0.8082696066371436,0.8218251313572165,3.7607237626282712
CNC(=O)CSP(=S)(OC)OC,2.292374402171102,2.962374330085281,0.9805425264157877,3.604206277926416
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.2979144469533823,1.7871861885535514,0.1702985153565999,4.425530378550165
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.323240000964001,2.1973836067160732,0.5309620319914252,4.115517969936577
CCOP(=O)(SC(CC)C)SC(CC)C,2.329754182496755,3.0598482394569304,0.3085033237235555,4.351005041269954
CCOP(=S)(SCSC(C)(C)C)OCC,2.3385024087345863,3.5709705331517814,0.6896671639080529,3.9873376535611196
CCCSP(=O)(SCCC)OCC,2.340843714820991,1.997013659143215,0.1349947515103338,4.546692678131648
COP(=O)(NC(=O)C)SC,2.3566755146248775,1.2918419668114822,0.3222944031129247,4.39105662613683
CCOP(=O)(N1CCSC1=O)SC(CC)C,2.367436594024526,2.8725388374884626,0.6708326616420126,4.064040526407039
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.425577162970518,2.535123128541814,0.8973627066079695,3.9537916193330664
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,2.4481565576286592,2.7553159367231137,1.0863889949364922,3.8099241203208263
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.4566630839359154,1.4232556456725831,1.473467342662277,3.4398588252095537
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4634791290072258,3.0223586898833017,0.8825977941108745,4.044360463903577
CNC(=O)CCSCCSP(=O)(OC)OC,2.4730041219512553,2.7260038862407203,-0.06772671121539009,5.013734955117901
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.482276737410218,1.4477577716432979,1.0008929081475573,3.9636605666728784
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5259652128137464,1.9296681814287735,1.1990069861440185,3.852923439483474
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.579218327092485,2.30671720992754,0.7361503288027347,4.4222863253822355
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,2.685260074491447,2.804590566004922,1.1513305708212422,4.219189578161652
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.700927485656969,1.890691494753251,1.9742945262782574,3.4275604450356805
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.7038401594014996,2.574873529491226,1.1601045690617406,4.247575749741259
CCS(=O)CCSP(=O)(OC)OC,2.8360479058176513,3.0490123894936456,2.6684839166352163,3.0036118950000863
ClC12C3C4(C(C1(Cl)Cl)(C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl,2.8471640349220664,4.7084979508104,,
CCSCSP(=S)(OCC)OCC,2.8658655626832457,3.211485180279816,0.9242643752519266,4.807466750114565
COP(=O)(SCCS(=O)(=O)CC)OC,2.930101302330523,2.9416499077893463,,
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,2.940959152552661,3.740818519614037,1.6977981876389694,4.184120117466353
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.9546579901681027,4.562186041152654,1.7847256374802036,4.124590342856002
CCSCCSP(=O)(OC)OC,3.118416545958222,2.8181849850005256,2.5047917259525887,3.7320413659638554
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.24331458800004,3.0473780315254384,1.8292953933397764,4.657333782660304
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.305286236443721,3.5323677092073256,1.9035874658547882,4.706985007032654
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.3879238939283702,1.910554141726166,2.0200948239655707,4.75575296389117
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.4636363708455686,3.083217020933727,1.8815015838328202,5.045771157858317
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,4.02709141565726,2.7357253846684157,2.8416448738298734,5.212537957484647