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

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5301933173948155,-1.2234180569052944,-3.32249757543299,0.26211094064335905
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.4761720108282461,-1.2981322917796099,-3.192534059600561,0.24019003794406868
OCC(C1OC(=O)C(=C1O)O)O,-1.1262983634398667,-1.0921270756293922,,
OCC(CCl)O,-0.9327526384152737,1.28425735093239,-2.1503864214383905,0.2848811446078433
CN(C1C(=O)C(=C(O)N)C(=O)C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)C,-0.878131679479195,0.47171335503894035,,
CC1CCC(C(C1)O)C(C)C,-0.8512344014779509,-0.5791888919086445,-3.126840977030918,1.4243721740750164
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.7241172900528751,0.5145909236774223,,
ClCC[N+](C)(C)C.[Cl-],-0.6010496805990821,0.10193883123023993,-1.6081065019546974,0.4060071407565331
CCCOC(=O)NCCCN(C)C.Cl,-0.5871009935968978,0.17556824925514547,-1.7972370931089305,0.6230351059151349
OCCO,-0.39233005844539753,-1.1709068089307477,-3.4267175869510536,2.642057470060258
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.37526755707892173,0.00221620394895718,-2.4123122615072337,1.6617771473493903
Nc1ccc(c(c1)N)O,-0.3134888834982845,0.6959836634792338,-1.6095006524863136,0.9825228854897445
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.29270764888444045,-0.3335681749239878,-2.2733368251861785,1.6879215274172976
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,-0.28767808538785244,-0.1491266997426143,-1.9989345272934542,1.4235783565177493
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,-0.24669347216698412,-0.8280021578068849,-1.2625592948177657,0.7691723504837974
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.22662593307629936,0.08181233864107436,-1.7126753568681314,1.2594234907155326
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.19924581494466753,1.5677685143097857,-1.6713215105436974,1.272829880654362
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.197439844374656,-0.07509896249967626,-1.7206512948268147,1.3257716060775024
CCCOC(=O)c1ccc(cc1)O,-0.19314484486918942,-0.9203372888854956,-2.1115102572812257,1.725220567542847
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.17608009915252532,0.22228326139037405,-1.2551880946903176,0.9030278963852669
OC(=O)c1ccc(cc1N)N(=O)=O,-0.17258971167183523,-0.8133274093241547,-1.8002175750284723,1.4550381516848017
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,-0.16484043416012967,0.3159000388714622,,
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.14963802278179184,1.8563607647254567,-1.8126851972377902,1.5134091516742063
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.14461236101399966,-0.5235904048292048,-1.7688328079258593,1.4796080858978602
COC(=O)c1ccc(cc1)C(=O)OC,-0.1412612999586455,0.19130299738850176,-1.8154528458376455,1.5329302459203544
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.14067277370766784,0.7526160071097443,-1.4918368460590992,1.2104912986437635
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.1204662182156277,-0.6072297750805989,-1.7895536663902571,1.5486212299590016
COc1ccc(c(c1)OC)N,-0.10669091315431434,-0.2557065825826247,-1.5942152446505018,1.3808334183418731
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,-0.096521536318402,0.49322784366936995,-1.6380776162031003,1.4450345435662963
COC(=O)c1ccc(cc1)O,-0.08692973504823567,-0.9938284615355355,-1.799220746297882,1.6253612762014107
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,-0.08666380149284056,0.829269030662141,-1.3297160078144785,1.1563884048287976
C[N]1(C)CCCCC1,-0.08116299925115666,-0.11839701195157529,-1.561883128506458,1.3995571300041447
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,-0.07821455677567463,0.26105304667829976,-1.3024731819029132,1.1460440683515638
OCC(CO)O,-0.07812595985782822,-1.8735472827377653,-1.2131968143738128,1.0569448946581566
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.06919881521061486,-0.08253405287271362,-0.7873688733044981,0.6489712428832684
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.05312675208104034,1.4860902121726176,-1.0612758648665925,0.9550223607045119
COC(=O)c1ccccc1C(=O)OC,-0.05028377856826349,-1.0128372247051722,-1.7707617308147288,1.6701941736782018
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,-0.04156182136574938,-0.6264019650606861,-1.807252708572758,1.7241290658412594
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,-0.025588181090578463,0.12325116643447916,-1.7463326089022937,1.6951562467211367
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,-0.02209665655744858,0.5521445556544645,-1.0979631328673447,1.0537698197524477
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,-0.012833987505143162,-0.12313266431090161,,
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.013455184139713361,1.8865580460346785,-1.5126446800733442,1.5395550483527711
OC(=O)c1ccccc1N,0.015189162412679008,-1.3023309286843994,-1.576809425764362,1.6071877505897199
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.017220518801901674,-0.2291345059654671,-1.147364059314271,1.1818050969180744
ClCC[N+](C)(C)C,0.024718420521768508,-0.025387799890407722,-1.6720045258661491,1.7214413669096862
OCCNc1ccc(cc1OCCO)N(=O)=O,0.03010604341916645,0.024388995821753138,-1.6030581213636272,1.6632702082019601
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.03189326268982762,1.253093479525902,-1.389745623744229,1.4535321491238842
O=C1OC(=O)c2c1cccc2,0.03200202377008332,-0.9031171295488665,-1.9946899245925864,2.058693972132753
CCCOC(=O)NCCCN(C)C,0.04010901033364089,-0.557735717818272,-1.1056430067852308,1.1858610274525123
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.04377865892977889,-0.1774499209718248,-1.814470817386581,1.9020281352461386
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.044899940693735124,0.10815045306512698,-1.1829956454040673,1.2727955267915376
N#CCNC(=O)c1cnccc1C(F)(F)F,0.045629336975181733,0.7157046517694734,-1.898455681784079,1.9897143557344423
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.04644017148793614,0.742513420926119,-1.350737943503799,1.4436182864796712
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.05894153984505498,-0.17788264326532469,-1.6283401386705585,1.7462232183606685
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,0.06909490779473554,0.29065370490612896,-1.8448454840271096,1.9830352996165808
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.07737102561041659,1.050863812602303,-1.0879224218221217,1.2426644730429548
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.08469030607955574,-0.07532793416325864,-1.1964957649883603,1.365876377147472
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.0961050070470314,-0.6840010770259624,-1.846176072597708,2.038386086691771
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.09669156512592664,1.5156004979460933,-1.4813910001024095,1.6747741303542627
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.10269197690468002,0.8244012204816238,-1.3254226624414978,1.530806616250858
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.1285413176930983,0.4613885686555222,-1.3546343546087758,1.6117169899949724
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.12877250032785303,1.4216129602890024,-1.312678823448745,1.570223824104451
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.13744871150378613,1.2405588028663024,-1.5232358914576887,1.798133314465261
Oc1ccccc1,0.1410959984735432,-0.5629111450476486,-1.6873601894148211,1.9695521863619074
CCOC(=O)c1ccccc1C(=O)OCC,0.14490824606868744,-1.300073495267144,-1.6506027725649604,1.9404192647023353
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.14787012538036765,-0.12749354475678243,-1.0250961904781446,1.3208364412388798
CC(OC(=O)Nc1ccccc1)C,0.150090082129698,0.7909678031634652,-1.3915876598089705,1.6917678240683665
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.1573153192722559,1.6296719922204896,-0.9986985297226569,1.3133291682671686
CCCOC(=O)c1cc(O)c(c(c1)O)O,0.1677392384238169,-0.6097651056927426,-2.145257984570195,2.4807364614178287
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.16815026966413973,0.3014732021092552,-1.3523548173419346,1.688655356670214
CC=Cc1ccc(cc1)OC,0.17009501091064577,-0.3657125618924928,-1.2121188119879978,1.5523088338092894
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.17225195627165193,3.066963437904847,-1.4708967373028754,1.8154006498461794
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.17348991582396978,0.8640764377019816,-1.1240535065913442,1.4710333382392837
NCCNc1cccc2c1cccc2,0.18779560149173374,0.37248052866231735,-1.494421636700131,1.8700128396835984
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.18866737357663674,-0.07114529045108281,-1.4839881173942602,1.8613228645475335
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,0.18928523750815693,0.9925936484963287,,
COc1ccc(cc1)N,0.19097171201973412,-0.5853366276411315,-1.3698576722881723,1.7518010963276405
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.1923714825392152,0.7609258617641064,-1.1807670389289187,1.5655100040073489
ClCC[N](C)(C)C,0.19842674195677876,-0.3507905474264569,-1.2213989442203312,1.6182524281338886
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.2052355237833549,1.6306542448653294,-1.527253334838348,1.9377243824050578
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.2252767896034292,0.8854890951511256,,
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.22570075201910683,-0.7065214948994436,-1.144170771460017,1.5955722754982307
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.22652645156576437,0.1213920435061682,-1.5100949400336714,1.9631478431652
c1ccc(cc1)c1ccccc1OCC1CO1,0.22935102818733033,-0.3443333156812774,-1.1186377465818098,1.5773398029564705
Nc1ccc(cc1)O,0.22971585714223952,-0.7983951029360405,-1.3437658598052078,1.8031975740896868
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.2320398815803303,-0.14983469671578495,-1.0699480020196699,1.5340277651803302
Oc1ccccc1c1ccccc1,0.23738563717366723,-0.28207534976681126,-1.1702712617519824,1.6450425360993166
OC(=O)C1C2CCC(C1C(=O)O)O2,0.23750047646820993,0.20919427624554426,-0.41550341495946497,0.8905043678958848
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.23901099805195108,0.7562924133382095,-1.0830558538895003,1.5610778499934024
NCC(c1ccc(cc1)O)O,0.24688493994113886,-0.21274676478407128,-0.9547596274299806,1.4485295073122582
Oc1cccc2c1nccc2,0.25994547454418643,0.00650645523101598,-1.055535026140979,1.575425975229352
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.2696812583894263,-0.49516954484866715,-1.4537769465668233,1.993139463345676
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.2705012714875883,1.1520080543334354,-0.8492618199863375,1.3902643629615141
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.2796569240406198,0.8090077671685814,-1.000588114875475,1.5599019629567148
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.2854412794872969,0.3475367308737387,-1.5032072840011526,2.0740898429757464
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.30861687238367025,0.8102570997584302,-1.2243182672264046,1.841552011993745
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.3121117112134395,0.926061809364747,-1.1344826907619734,1.7587061131888524
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.32498845077161326,1.0968340181230818,-0.7977698726623292,1.4477467742055556
CCCCOCC(OCC(O)C)C,0.3267861718437613,0.17218502835569832,-1.1577536684610301,1.8113260121485526
Oc1ccc(nn1)O,0.3316606839304537,-0.6494127520818966,,
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,0.3316606839304537,-1.0215200641140327,,
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,0.3316606839304537,0.7098095160296959,,
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.33341122770900367,3.207356212694859,-1.696285808140526,2.363108263558533
COC(=O)c1ccccc1O,0.3335771104847709,-0.3740330955456876,-1.4842997917613174,2.1514540127308592
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.3362732175926571,-0.4402319362267889,-0.9156330591819961,1.5881794943673102
ClCC(=O)c1ccc(cc1)NC(=O)C,0.33819873055115424,-0.8730472649380243,-1.2154798391064134,1.891877300208722
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.34356639584413223,0.9664819031399827,-0.5805844356585741,1.2677172273468387
C=Cc1ccccc1,0.3537357983160015,-0.43719545247852387,-1.3843393735591867,2.09181097019119
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.36209883245352004,0.5244304978725236,-0.9572477853655169,1.681445450272557
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.3661196577406727,-0.20016624636310748,-1.5540302227118568,2.286269538193202
CC(Cc1ccccc1)N,0.36882312782069365,1.4320213492988039,-1.2170454916037157,1.954691747245103
OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,,
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.3783824866103223,0.6595162253742823,-1.0868307574795146,1.8435957307001591
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.37861748703267145,0.3286512527182731,-1.0614811477904664,1.8187161218558094
Nc1ccc(c(c1)N(=O)=O)N,0.3797675925023666,0.24556756610630756,-1.331783884373921,2.091319069378654
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.38084721232716523,0.9654517529015312,-1.000438031855734,1.7621324565100642
c1ccc(cc1)Nc1ccccc1,0.3821605355992938,0.7370982373458622,-1.3844796888357376,2.1488007600343253
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.3858114358229944,0.074095155651381,-1.1804632957871792,1.9520861674331682
[O-][N+](=O)c1cnc(n1C)C,0.38692876000632703,0.9735075929471604,-0.6857604847477893,1.4596180047604435
S=C1NCCN1,0.3916551396197101,2.611330536023378,,
O=C1CCCCCN1,0.4093675320022104,-0.04324435400848393,-1.9875242429824822,2.806259306986903
COc1c(Cl)ccc(c1C(=O)O)Cl,0.4099304841761102,0.28377121583005716,-1.1380552678280471,1.9579162361802676
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.41030390872406974,-0.2818738568701229,-1.420119465016751,2.2407272824648903
NC1CCCCC1,0.41382880081601425,0.2237441581268812,-1.654812851242063,2.4824704528740913
COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,,
C[N+]1(C)CCCCC1.[Cl-],0.42969955037334995,-0.45648377111502847,-0.7605746776805248,1.6199737784272248
O=N(=O)c1cccc2c1cccc2,0.4375831173048642,0.020984577481043508,-1.2082015711965544,2.0833678058062826
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.4386100261721528,1.2548939653344497,-0.7498291182164161,1.6270491705607217
Oc1ccc(c(c1)C)C,0.4400868797656474,0.9408153823686288,-0.9635301644549421,1.843703923986237
CCOc1ccc(cc1N)NC(=O)C,0.4427402522240815,-0.7854010249923875,-1.1642498667088164,2.049730371156979
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.4529804211131414,0.9853114881276623,-0.8243786464122507,1.7303394886385335
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.4614754991948949,0.6485515770908835,-1.0381869418405922,1.961137940230382
Clc1ccc(c(n1)C(=O)O)Cl,0.46535801801117127,0.10720996964786836,-1.180922369664669,2.111638405687011
CSC(=O)c1cccc2c1snn2,0.4670649436263449,0.33646868040700656,-1.086947086997477,2.021076974250167
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.48101720581183116,-0.2727695865517595,-0.06264915152167472,1.024683563145337
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.4850118327893897,0.6765828786495807,-1.0167469525075685,1.986770618086348
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.4864876858250696,0.26235420943811166,-1.0448063014646305,2.0177816731147695
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.48966096157078254,0.5209576284133699,-1.1778173840162174,2.1571393071577827
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.5062649086107115,0.6330356796840821,-0.9427999074958168,1.9553297247172399
Oc1ccc(c(c1)C(C)(C)C)O,0.5260939172279206,-0.1315224289130697,-0.9999367014010299,2.052124535856871
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.5273827523660367,0.26229064755923226,-0.8260924102151986,1.880857914947272
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.531448308855145,0.8496734635012924,-0.6254108169083908,1.688307434618681
Clc1cccc(n1)C(Cl)(Cl)Cl,0.5320662898922689,2.363431871892868,-0.43842423327313484,1.5025568130576725
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5408377984615318,-0.40196888769519956,-0.887325948888678,1.9690015458117416
Cc1cccc2c1n1cnnc1s2,0.5415655433453657,0.8238389774355175,-0.7708798790857865,1.8540109657765178
N=C(NC(=N)N)NCCc1ccccc1,0.5465518046794244,0.4489771869661306,-0.7295008842699104,1.8226044936287593
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5559635201903527,0.13153778019143403,-0.25346200851755707,1.3653890488982623
CCOC(=O)C1OC1(C)c1ccccc1,0.5636008189176501,0.0713276803117519,-0.8704031669323259,1.9976048047676263
Cc1cccc(c1O)C,0.5806968753736428,1.3087946941073485,-0.7468256110761233,1.908219361823409
OC(=O)Cc1cccc2c1cccc2,0.5876136664524196,-0.0812392609116973,-0.7388408053795272,1.9140681382843665
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.5876561879846458,1.0749534075166756,-0.9688413400969464,2.144153716066238
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.5903082382790861,-0.143545627238422,,
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.6087619392286825,0.8511401782561373,-0.5218931697487794,1.7394170482061444
Cc1nnc(c(=O)n1N)c1ccccc1,0.6154803720477852,0.7244210611496396,-0.7419129320539745,1.9728736761495447
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.6191065165068552,-0.9503599855766129,-0.9855691561025361,2.2237821891162466
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.6218918557785155,0.8215974362153047,-1.1760527753767045,2.4198364869337357
O=C1CCCCC1,0.6236733056222854,-0.9671827907251261,-1.1237072142466413,2.371053825491212
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.6244827353503553,1.9724057881737742,-0.9708429716613247,2.2198084423620354
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6255800915964541,1.204123085861569,-0.9260168935723846,2.1771770767652927
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.6287838073644865,2.197760066703943,-0.7567333440902055,2.0143009588191783
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.6307956037013813,-0.39915433395821653,-0.7740675035636608,2.0356587109664233
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.6332499896051172,0.6898804626531899,-1.0628560458681484,2.329356025078383
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.6335072004817501,0.8694411001359859,-0.8880178059818316,2.155032206945332
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6429010608738528,1.1443173332617613,-1.0873763673152756,2.3731784890629815
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,0.6477026638090554,1.212185432936977,-0.3416651809762128,1.6370705085943236
c1ccc(cc1)c1ccccc1,0.6517656170876932,-0.2098365950696554,-0.9446469787951989,2.2481782129705854
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6523804303197567,1.1405974821668619,-0.5414740224867411,1.8462348831262545
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.6537633704412034,0.40281883334761076,-0.6433072587883422,1.9508339996707489
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.6556084526810965,1.4183119750954112,-0.7055560210320398,2.016772926394233
O=C1NS(=O)(=O)c2c1cccc2,0.6625987859554914,-1.293649779215835,-0.9468234608672415,2.272021032778224
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.6635815442348825,1.2827069197448362,-0.9524166227383677,2.2795797112081324
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6646499407868708,0.6687866205177715,-0.4542501740906443,1.783550055664386
CCCCc1c(=O)nc([nH]c1C)NCC,0.6673080496220054,0.9228138459141033,-0.3481431851882293,1.68275928443224
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6694049516115622,0.8409745087750948,-0.9585285147094026,2.297338417932527
O=N(=O)c1ccc(c(c1)N)C,0.6710382137756269,1.279187677997853,-0.9536015417564051,2.295677969307659
Nc1ccc(cc1)Cl,0.6728386345670527,1.1682256940684133,-0.7518107533946279,2.0974880225287333
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.9805657400418117,2.326841199509713
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.6736954088417527,0.6289117435565361,-0.9223355797992218,2.269726397482727
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6752360401616037,0.8115777853641719,-0.2393528811587038,1.589824961481911
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6773511796572578,1.500120551043568,-1.0055645109772464,2.360266870291762
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.6817118522569635,0.3050966001866355,-1.2036964370074168,2.567120141521344
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6825076287172938,0.9018410165394664,-0.5278470264828901,1.8928622839174776
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6836304433394853,0.4343882750979413,-0.39369543460410084,1.7609563212830714
ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.6936310868298967,-0.24142195171199538,-0.8029713194826271,2.1902334931424203
CC(c1ccccc1)C,0.6957373301090057,-0.5123601234558565,-0.7195601656485033,2.111034825866515
Clc1cccc(c1)c1ccccc1,0.6971209692760989,1.6736026866528875,-0.8184522358123083,2.212694174364506
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.7010356141303637,0.29099307039793554,-0.8466458294127945,2.248717057673522
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.702796415792849,1.4717648285027363,-0.48345624299998535,1.8890490745856834
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.7054760117994838,1.1940711751182476,-0.8297648373008311,2.2407168608997985
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7116567455121985,1.6960699357246314,,
CC(OC(=O)Nc1cccc(c1)Cl)C,0.7215861427836705,-0.36925297501043064,-0.8282512848455477,2.271423570412889
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.7220553226002145,1.044780686600013,-0.7572876723180445,2.2013983175184735
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7259126960736403,1.5913361259361893,-0.493222351181693,1.9450477433289737
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,0.3283564837334317,1.1314030174686955
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.7345660216083018,1.5534473004973242,-0.908784365361918,2.3779164085785216
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,0.7370229380383977,-0.004321373782642578,-0.3952429502508201,1.8692888263276155
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.737699048090307,0.5889412820108947,-0.585944553001984,2.061342649182598
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.742170576843845,1.3000842641666306,-0.8940505706925427,2.378391724380233
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.7428193280760756,1.7379002714577032,-0.8305159291810599,2.3161545853332113
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.7438932094343609,2.4426251517586928,-1.529443487874799,3.0172299067435207
CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
CCc1ccccc1,0.7447230679265744,-0.5112953603900519,-0.6633246617779134,2.152770797631062
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.7465904926993447,1.3372138456888123,-0.8829165884993897,2.376097573898079
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.754446352083492,1.3505969838253369,-0.12393402929353159,1.6328267334605155
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.7601601355237204,1.4662426584017179,-0.6501529578669927,2.1704732289144335
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,0.7635355625815105,0.2957207588154646,-0.647523337330067,2.1745944624930877
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.7651566028059816,1.5947226210669956,-0.7492702624697299,2.279583468081693
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7654103276833712,1.031367642488918,-0.7611917245275175,2.2920123798942598
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,0.7656708081436415,1.846185135655471,-0.7119273985006581,2.2432690147879413
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.771141961194519,1.0760827768868946,-0.5440395807788944,2.0863235031679324
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7725950840494112,1.0914292030286552,-0.23354163454285237,1.778731802641675
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7753045077547198,1.4432475594325607,-0.6473364953000138,2.197945510809453
CCP(=S)(Sc1ccccc1)OCC,0.7766309694375308,1.9427021271839109,-1.551184440393006,3.104446379268068
OC(=O)CCl,0.776984080238637,0.4982973080098996,0.1709790736869221,1.3829890867903518
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7771225786036903,0.23355225509997868,-0.6650705708199222,2.219315728027303
Cc1ccc(c2c1cccc2)C,0.7843290824252105,0.7623808700538108,-0.6669225974321207,2.2355807622825417
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7849127870970963,1.1761497473981843,-0.6068992647975514,2.176724838991744
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7905876106455694,0.6502369560120504,-0.37622463664763073,1.9573998579387695
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.7945130467716931,0.18420980481719604,-1.3487013856266974,2.9377274791700834
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.7946842186345462,1.1902114152572187,-0.3179496727944653,1.9073181100635577
CCSC(=O)N1CCCCCC1,0.7997939676811162,1.5367491723403042,-0.8038190553732131,2.4034069907354456
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.8026713718365952,0.6897954111019945,-0.4478935229479708,2.053236266621161
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.8035484205052816,0.6070879284481314,-1.176989976552293,2.7840868175628564
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.8049472914685385,0.6335399283045177,-1.0441651382693498,2.6540597212064267
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.8064217401705054,0.2978797847408851,,
OC(=O)COc1ccc(cc1C)Cl,0.8065368633453405,1.3619681642499644,-0.6361076693597247,2.249181396050406
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.8118942335925319,2.839351425563838,-1.003644083370093,2.627432550555157
CC(NC(=S)[S])CNC(=S)S[Zn],0.8125270089795212,1.7630850363724944,-0.08730763906796402,1.7123616570270066
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.8152388042913314,0.7461620686189487,-0.4212287398507881,2.0517063484334512
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620906,-0.18500355649180514,,
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8254145727899391,0.6216929651431873,-0.3679200700154477,2.018749215595326
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892735,1.1560388165278184,-0.024746991274340324,1.6792022728528873
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.8314317072139981,1.7416261510318811,-0.327079264332085,1.9899426787600811
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.8362343269363897,1.8417279953479162,-0.29989671255639405,1.9723653664291734
c1scc(n1)c1nc2c([nH]1)cccc2,0.8369690404378314,1.4146553780626454,-1.0343788702548702,2.708316951130533
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8379047846671872,0.794903952421516,-0.6154970729651148,2.291306642299489
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.842051260010375,0.0940800532173745,-0.3624750357536225,2.0465775557743724
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8490775708256842,1.6420651529995463,-0.22216289449026638,1.920318036141635
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.8513550609842102,0.9231048061339493,-0.6367511562827937,2.339461278251214
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8520297370065343,0.6934790190863317,-0.3767550149662461,2.0808144889793145
N#Cc1c(Cl)cccc1Cl,0.8563830989881356,1.7840159290380728,-0.7329415844340739,2.445707782410345
NC(=O)c1c(Cl)cccc1Cl,0.8590813673071296,1.0332999123599014,-0.6211585060861065,2.3393212407003654
C1CCN2C(C1)C1CCCCN1CC2,0.8599213386361952,2.528856738159874,-0.43502108394066474,2.154863761213055
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.862667631948755,0.8929820522371902,-0.1444138696643591,1.869749133561869
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.86820293887402,1.2508978152709322,-0.2530036471801087,1.9894095249281487
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.868674912528931,1.4266525603430633,-0.7901654460383567,2.5275152710962185
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8708211827836992,1.138298355243177,-0.42114897957248,2.1627913451398784
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.8712132239735395,1.0375833065542488,-0.7378421987387964,2.480268646685875
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.8759886105724335,0.19703481698704578,-0.6114043853370077,2.363381606481875
Clc1ccccc1,0.8772753190889977,-0.027797943350299427,-0.6339054204956669,2.388456058673662
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8825307965181053,2.379457960150401,-0.6341167931515495,2.39917838618776
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.8835677959152383,1.8330669051288462,-0.46295713596410215,2.230092727794579
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.883820078399201,1.4258760926640153,-0.3156326660940185,2.0832728228924204
CCOC(=O)C=C,0.8868660151871981,-0.39394353931557446,-0.8522151940059026,2.625947224380299
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523912,0.596057844345424,-0.3329673346607265,2.1101529661655087
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8913052637194875,1.6278800180616648,-0.6295368105958002,2.4121473380347753
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.8930925231874204,-0.2269863455252203,-0.6827706697698271,2.468955716144668
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.8945002651449778,1.0360328271872385,-0.4731359516252591,2.2621364819152148
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.9025846368017237,1.1883104891669372,-0.41222999204998,2.2173992656534276
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.9052724940010712,0.40346887816639565,-0.23858057802669452,2.049125566028837
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.9070277310557872,1.2961242226802938,0.2643205359243257,1.5497349261872486
NC(=N)NCCCCCCCCNC(=N)N,0.9107042693838066,1.0914077611524307,-0.41853727666928586,2.239945815436899
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9142526832904767,1.16083631708535,-0.5959492804236057,2.424454647004559
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9159539399970237,1.4927514860812132,-0.21597163404397957,2.047879514038027
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9165201680579086,1.2580215857840296,-0.3714476094931759,2.204487945608993
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9166160511119802,0.7455486046549836,-0.3875381413265607,2.220770243550521
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.9173606964614949,1.425436324184721,-1.3579778812160719,3.192699274139062
Nc1nc(NC2CC2)nc(n1)N,0.9181008157775195,0.535979488431033,0.10580144951911552,1.7304001820359234
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.9196533506499567,1.5566118285721733,-0.5407576638623173,2.3800643651622306
CNC(=O)Oc1cccc2c1OC(O2)(C)C,0.9232532716495898,2.4456562348692845,-0.5956844790804416,2.442191022379621
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.9244078967592468,1.1227611514363303,-0.5427632172570735,2.3915790107755672
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9265719579237157,2.992124256232415,-0.684525718483268,2.5376696343306993
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,,
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.9356155086973441,1.558351987474352,-0.2830162634033959,2.154247280798084
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.9449455183850366,1.112916569666931,-0.46890540185782026,2.3587964386278935
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.9454653920803066,1.3989182722159768,-0.14494422133891993,2.035875005499533
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.9461939068101793,0.4417235394286475,-0.4969236636622806,2.3893114772826394
CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.30025087751511703,2.1928958749212235
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.946351995874964,1.1806206011079126,-0.4839200104903001,2.376624002240228
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9548020253932296,1.5913530743442346,-0.4995961742960463,2.4092002250825053
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.9550072883103986,0.3629004385826259,-0.3610951683003676,2.271109744921165
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9553829451394673,0.8951787961648487,-0.3725131771075765,2.283279067386511
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.9580473727452774,1.0477404634091794,-0.2371125286628728,2.1532072741534276
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9587542732783745,0.8800878398672254,-0.06553007557018287,1.9830386221269318
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9594595435522949,0.8145428425980741,-0.5418839288064584,2.4608030159110483
CSc1nnc(c(=O)n1N)C(C)(C)C,0.9643301653483193,1.1726371897097654,,
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.9643301653483193,0.5124727267156218,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,0.9643301653483193,0.8708047366662293,,
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,0.9643301653483193,2.0436874691588054,,
CN(NC(=O)CCC(=O)O)C,0.9643301653483193,-0.48205851709131187,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,0.9643301653483193,0.9574638632778565,,
OC(=O)C=CC(=O)O,0.9643301653483193,-0.9690989294838307,,
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,0.9643301653483193,1.539447927138442,,
ClCCP(=O)(O)O,0.9643301653483193,0.01317015194810528,,
ClC(=C)Cl,0.9643301653483193,0.8404027320125915,,
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,0.9643301653483193,0.7029620906206402,,
CC1OC(C)OC(OC(O1)C)C,0.9643301653483193,0.6025814576486522,,
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,0.9643301653483193,1.4152669128460449,,
S=C1NCCCN1,0.9643301653483193,1.34157008240595,,
CC(=C)C(=O)O,0.9643301653483193,-0.4594980326196918,,
Oc1noc(c1)C,0.9643301653483193,0.0003866941933463142,,
ClC=C,0.9643301653483193,1.6819157859967353,,
CNC(=N[N](=O)[O])NCC1COCC1,0.9643301653483193,-0.6902669794624975,,
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,0.9643301653483193,-0.24373236455264888,,
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.9645823438547642,0.0840200858597756,-0.5751755425913853,2.5043402303009135
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.9678608519883208,1.8152234217491505,0.0697445293427611,1.8659771746338807
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,0.9707533178865465,1.9272355789492495,-0.18622444552140538,2.1277310812944985
CNC(=O)Oc1cccc2c1cccc2,0.9737200178561467,0.5255214895917043,-0.47746474536643824,2.4249047810787316
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.9755402422800902,1.5762300113736614,-0.508801146055679,2.4598816306158593
CCNc1nc(NC(C)C)nc(n1)Cl,0.9764921224115648,1.1473611962004826,-0.1192328334049162,2.0722170782280456
COc1cc(Cl)c(cc1Cl)OC,0.9768217542580622,0.21917163032699746,-0.6328005501646645,2.586444058680789
OCCn1c(C)ncc1[N+](=O)[O-],0.9841557703470705,0.05729763111133231,0.372290925007437,1.596020615686704
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.9854237983950347,1.5893745854018753,-0.43443147623363054,2.4052790730237
CCCCSP(=O)(SCCCC)SCCCC,0.9861503632354888,2.4007284258395325,0.04679940724456222,1.9255013192264152
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9940286887240959,0.7289022077868816,-0.5575051438906888,2.545562521338881
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.994161711123575,2.080976620995296,-0.3401996965725951,2.328523118819745
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.0037066322754291,1.2174242750644266,-0.11416714493353286,2.121580409484391
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,1.0038891435045045,0.2760684247270624,-0.38640671853326847,2.3941850055422775
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.006690891548725,0.34459526699145665,-0.5456176294126149,2.558999412510065
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0073461362985499,1.1715755542485882,-0.537922480952423,2.5526147535495225
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.0148786575678215,1.2044119266519366,-0.37138014051983537,2.401137455655478
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,1.015058684807301,1.4329265583997897,-0.07982058439319228,2.1099379540077945
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0203618325455857,3.2319615946008633,-0.31220990584449426,2.3529335709356656
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0220417744222419,0.9910514773227314,-0.28389640291287965,2.3279799517573636
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0237217611305267,1.1649961134920308,-0.2788848537262745,2.3263283759873277
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0266954654153844,1.4073569873961393,-0.4836977653097323,2.537088696140501
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.03083123750428,1.7295132231018862,0.037743912461985385,2.0239185625465748
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,1.0323481681822866,0.4039750104769187,-0.15130211046421893,2.215998446828792
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.0383346766952521,1.4910530201781254,-0.3887355554649883,2.4654049088554926
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0398267040093514,1.0730045445647032,-0.5017038694717415,2.5813572774904445
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,1.044973101104711,1.8628991954208771,-0.4812955842740858,2.5712417864835078
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.0491089300768053,1.0796261914480385,-0.41779551670699977,2.5160133768606103
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.0518951098256495,1.820333331309502,-0.35142418486961025,2.455214404520909
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,1.0561088692904357,-0.6343160172184156,-0.3938210485554894,2.5060387871363607
CN(C(=O)Nc1ccc(cc1)Cl)C,1.05994474250229,0.2011767757795997,-0.3356114563694068,2.455500941373987
NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0645040805664874,0.9931062920520995,-0.8117986821150067,2.9408068432479815
CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076293,1.8027121763991545,-0.3957216886121715,2.53320267622743
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0690129578990002,1.0248666645919495,-0.3266944580493689,2.4647203738473693
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,1.0690741565633948,0.6990959232648295,-0.21077785739322663,2.3489261705200164
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0716038961479835,1.07620159602088,-0.4287283679044098,2.5719361602003765
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0721778695253632,0.780075086811172,-0.5250567664741701,2.6694125055248965
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.0853500056000285,0.5864152712755908,0.6095417791824522,1.5611582320176047
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0877299482483902,0.29576366269121235,0.5171781346762196,1.6582817618205608
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.0884355461548083,2.170818490231342,-0.1651614444704872,2.3420325367801036
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.0897882930448421,-0.3621619134969115,-0.2784522735911892,2.4580288596808737
Clc1ccc(cc1)Cl,1.0900374147848464,-0.3098004456017336,-0.37001775826394856,2.5500925878336416
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.091247613829538,0.22438227140350767,-0.24549271158272123,2.427987939241797
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,1.0936014789230102,1.1194783296682078,-0.4724115731701406,2.659614531016161
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.037104916399260945,2.15931629417089
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.1036812998191086,0.8328895214033427,-0.04298567454284652,2.2503482741810634
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1038676875987736,2.0047071116780755,-0.18354394559988507,2.391279320797432
COCCN(c1c(C)cccc1C)C(=O)CCl,1.107741215081863,0.21190236661970266,-0.04968248490180982,2.2651649150655357
CNC(=S)S,1.1094726589140953,1.3967148564744987,-0.25033569378190945,2.4692810116101
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.1094802216593975,0.926061809364747,-0.24012973767160606,2.459090180990401
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1100177185061428,1.3858391057784551,0.39600206457237697,1.8240333724399087
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.1117942538126293,0.6026162443427237,0.7400133208129278,1.4835751868123308
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1140222429598916,2.0552459785864565,-0.00841026730810257,2.2364547532278856
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1144934434318794,1.1201303088977508,-0.4143093682396064,2.6432962551033654
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.1164780883406402,0.816844084565987,-0.38519361396024454,2.618149790641525
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1185710110664622,0.1399076639183564,-0.4011098910399593,2.6382519131728834
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.1200936012033917,1.5695540488911521,0.27344457742740547,1.966742624979378
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1265269227192245,1.0114633380715627,-0.5330459158757992,2.786099761314248
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.12659726272982,0.6579046622102105,0.12562711012535854,2.1275674153342816
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.1289918965763746,1.147770930510307,-0.328024944182151,2.5860087373349003
ClCC=CCl,1.1295604962695454,1.3376388791974851,,
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.1325641855405308,0.5180846348916255,0.16469127259147642,2.1004370984895853
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1343421470005255,1.302657301989526,0.004196993746368838,2.2644873002546824
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.1347172638792515,1.8226655444942998,-0.7500144936575472,3.01944902141605
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.1379383071232363,1.4947007586050614,0.3779043383504962,1.8979722758959765
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1406734090209496,0.446231021019864,-0.019335749028210003,2.300682567070109
NC(=O)c1cnccn1,1.1469391014118835,-0.806776718728446,,
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1480532396989145,0.8935371162038789,-0.19859831199981115,2.4947047913976403
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.151639715541783,1.411773125869789,-0.16256653816927136,2.4658459692528374
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.153313214782147,1.530737774822598,-0.3947748231079091,2.701401252672203
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.153688394897105,2.0980543258392204,-0.327960706562469,2.635337496356679
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,1.1550194062916803,1.7930123052435918,0.096261511033918,2.2137773015494426
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.1551748978125724,0.19339272766191082,-0.1521492551484005,2.4624990507735456
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.159072749956083,0.12242134816022694,0.43213117938840817,1.8860143205237576
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,3.8661251994963206,-0.020390756362419937,2.348097330422892
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.163853287030236,2.0938643699223247,0.07504963256114805,2.252656941499324
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.1686402088657375,1.825126471112583,-0.24888421022801155,2.5861646279594863
Oc1ccc(cc1Cl)C(C)(C)C,1.168972561111474,-0.06807448990764815,-0.19561511613052707,2.533560238353475
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,1.1691695382973912,-0.18934992433919778,-0.26632773329066506,2.6046668098854475
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.1691990170299111,1.2338475101405761,0.21113014994445722,2.127267884115365
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.1698095643106696,2.083735603129189,-0.3063802618952891,2.6459993905166286
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1704530164019569,1.286098038116031,-0.2959547895218184,2.6368608223257324
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1730668671391289,1.4555533513757934,-0.2843811329512871,2.630514867229545
CNC(=O)Oc1cc(C)cc(c1C)C,1.1770835231192298,0.5137821153320272,-0.20875965927391338,2.562926705512373
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.1794338846256578,1.9105187973125632,-0.4598285326665179,2.8186963019178335
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1824420753808886,0.835290336460121,-0.2648698138110164,2.6297539645727936
O=C(Nc1cnns1)Nc1ccccc1,1.1841543839313624,0.8657910070679165,-0.07972144847694707,2.4480302163396717
S=c1sc2c([nH]1)cccc2,1.187249408065767,-0.6516946592276465,-0.3655610741564048,2.740059890287939
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.1909695780366183,1.3829378013271083,0.4180904096691169,1.9638487464041197
CCN(C(=O)SCC)C1CCCCC1,1.1925977307701334,1.8560488835760365,0.005972582950823924,2.379222878589443
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1972496547405254,1.7008851163994632,-0.30764817390828125,2.702147483389332
N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.02413271043233256,2.377391256654242
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.207867950676195,0.8165675546114508,-0.22484415698533966,2.6405800583377292
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.208462124243216,1.2721660588211523,0.4061102916222097,2.0108139568642223
Cc1cc(N)c(cc1C)C,1.2093688378771144,0.3316606839304537,-0.04963820430052723,2.468375880054756
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.2111705903545258,1.3763449924968219,-0.12104535892553514,2.5433865396345867
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.2116167321657487,0.2448724686893053,-0.03633629993785781,2.4595697642693555
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.218558686615784,0.585645126657133,-0.023343056540150453,2.4604604297717185
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2229063967320786,3.6948421712135144,-0.08399763362335522,2.5298104270875124
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.2269119278430805,1.1745924772260374,-0.14192627079658604,2.5957501264827467
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,1.22840991806711,1.4854920926979605,0.28408760179216885,2.172732234342051
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.2292954120787671,1.4554305260698461,-0.3697785966528562,2.8283694208103904
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2302880869353323,2.4811177240761255,0.37065785549713803,2.0899183183735266
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2309441439907283,1.5468761176844468,-0.31722234139993577,2.7791106293813925
CN(C(=S)SSC(=S)N(C)C)C,1.2370293623644089,1.418984621598617,-0.47526852794523555,2.9493272526740535
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.23848425005109,1.9104702234118585,0.15664604714811636,2.3203224529540636
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.243039068361227,1.2728492955894033,0.15049087731951416,2.3355872594029394
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.243492605684879,1.1772175409292547,-0.38195100273104887,2.868936214100807
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.7554012986711326,0.0157967174686926,2.4722993330263634
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,1.2440480252475279,0.5949126228338617,0.007880952341723146,2.480215098153333
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2455806472793314,0.7134465170165842,-0.03915622011798159,2.5303175146766446
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.24903968408264,0.6903704997330997,-0.1829341154935844,2.6810134836588646
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.2502137020563406,0.30713546264273256,0.35862861151536973,2.1417987925973114
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2502985640914837,1.4462747066967268,-0.23841529449158338,2.7390124226745507
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,0.07315889116966634,2.433803963659921
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.259523847073249,1.8215698600522623,-0.1194191104556197,2.6384668046021176
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2610987773798852,1.2735988378970775,-0.10196575870805824,2.624163313467829
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2622698258133642,2.3457079184197034,-0.084027033580367,2.6085666852070952
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,,
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.268971748281134,1.0286081692924771,-0.32071254112875214,2.85865603769102
CNC(=O)ON=CC(SC)(C)C,1.2706987032857975,3.279352906359489,0.1580205148885625,2.3833768916830325
CCCN(C(=O)SCc1ccccc1)CCC,1.271335983832692,2.03861687869583,-0.10550837669891555,2.6481803443642997
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.278239869026339,1.458183705956146,0.053577228971080304,2.502902509081598
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.289987953877887,1.0174100489993485,-0.21055231082755022,2.790528218583324
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.293699343835011,1.863247733673337,-0.012558433785047507,2.59995712145507
CNC(=O)O/N=C(\SC)/C,1.2941235347584588,0.9267583523880014,0.018602264950804637,2.5696448045661127
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.2961510764883353,1.2267915364902278,0.012045248178236045,2.5802569047984347
Cc1cc(C)nc(n1)Nc1ccccc1,1.3000514250574293,-0.04497070529276922,-0.3232751529271103,2.923378003041969
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.3004197157316355,2.170831362029858,-0.25464791330130754,2.8554873447645788
N#Cc1cc(Br)c(c(c1)Br)O,1.3026179945441203,1.5392524581558031,0.3412021095213321,2.2640338795669086
CON(C(=O)Nc1ccc(cc1)Br)C,1.3067737238164945,1.5797464954135645,0.015050700799673633,2.598496746833315
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.309968172499147,0.18978765094763042,-0.1668156714233644,2.7867520164216586
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.3169935450709733,0.28374617410396336,0.14016176927248392,2.4938253208694627
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3231119583507573,1.2841971462426878,-0.29251974208850906,2.938743658790024
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3250229876125363,1.4631725933182014,0.42982019295307206,2.2202257822720006
CN1CN(C)CSC1=S,1.3272438361418817,1.4859838195993507,,
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.330048401057264,2.276700340769475,0.0020660878980238717,2.658030714216504
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3325442182360954,0.6942188487450178,0.12100049582624561,2.5440879406459453
c1coc(c1)c1nc2c([nH]1)cccc2,1.338128728772369,0.9035418882825467,-0.22886671823415616,2.9051241757788944
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3476381134974837,1.2479822997809782,-0.32824216377431115,3.0235183907692784
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.348049777413256,1.5453990229022387,0.1525482298810925,2.54355132494542
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.3535801740839488,0.4254131908061819,-0.003761607337403383,2.710921955505301
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.3560263962726866,1.062701827638619,-0.12299897178280128,2.8350517643281745
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3590507584620495,0.9758017677931314,0.47660115106923895,2.24150036585486
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.363586342542787,0.9654517529015312,0.03540731288992971,2.6917653721956443
OC(=O)C(Oc1cccc(c1)Cl)C,1.3709908277481375,0.30236968685337956,-0.03275755650730039,2.7747392120035754
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.3718340067386823,1.341365706712129,-0.03997460249144247,2.783642615968807
CNC(=O)Oc1ccccc1OC(C)C,1.3727954531177549,0.6305406884193396,-0.27351835267567903,3.0191092589111888
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.375169093932733,2.0392344018800066,-0.11392343179800402,2.86426161966347
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,1.3759363622825174,1.895001050700366,0.18650560997196353,2.565367114593071
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.3762978398945134,1.2066217621691122,0.11697954935952493,2.6356161304295016
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.381150446771127,1.1310207139253916,-0.10451285890094808,2.8668137524432025
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.3912228164834632,0.3241850105488455,-0.15348771288409102,2.9359333458510175
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3965577390467987,2.3796869305976593,-0.26240868176690313,3.0555241598605005
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.3979212237002732,1.345446042594121,0.15235387002788348,2.643488577372663
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.4033286217695888,1.5306788154847526,0.2798170486725302,2.5268401948666472
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.403971338339191,1.4674749278877894,0.4451576715334956,2.3627850051448864
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.408038664412917,2.3796869305976593,-0.30317652611092094,3.1192538549367548
OC(=O)COc1ccc(cc1Cl)Cl,1.4105783440998798,0.5107352376159197,-0.025239072694885456,2.8463957608946453
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4136934377317951,0.5227050622218726,0.44317731015358675,2.3842095653100035
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.4147548641399903,2.086832774211438,-0.28619667076693744,3.115706399046918
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.4247848046255032,1.386909067965439,0.06843145535924178,2.7811381538917646
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.4260708180968173,1.723342922261923,-0.20898923536114955,3.0611308715547842
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.4360135623632613,1.3996588688637353,-0.5738557273922149,3.4458828521187375
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4367217411934825,1.6922125433461526,-0.06530213674631757,2.9387456191332824
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.4369845883751022,0.24986813023130466,0.1990610208426602,2.674908155907544
ClCC(=O)N(c1ccccc1)C(C)C,1.4380200703765031,0.9639702693434566,0.11276725852332614,2.76327288222968
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.4410793050446213,1.550259406220714,0.04990707241438663,2.832251537674856
CCSC(=O)N(CC(C)C)CC(C)C,1.4523697008405567,0.33720440522271905,0.689527272140833,2.2152121295402805
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.4551415906966914,1.2473140302104877,-0.015832771157722414,2.926115952551105
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.46344093663717,1.8510890068906436,0.5613488214957312,2.3655330517786086
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.4794234345782487,1.280188271227964,0.1718260765835895,2.787020792572908
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.483470410152191,1.3639034458432429,-0.05543069077589258,3.0223715110802747
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.4858698340570078,1.13636788955756,0.10186685286284414,2.8698728152511714
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4863633481796377,2.408089899068857,0.3649548664629392,2.607771829896336
CCCN(C(=O)SCC)CCC,1.4899936486779628,1.1011057762548884,0.19907250205416194,2.7809147953017637
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.500254809474522,0.3390107151296022,0.21635388682598156,2.7841557321230628
CNC(=O)ON=C(C(=O)N(C)C)SC,1.5015903487445494,1.6507613373118732,0.18768372025038205,2.815496977238717
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.5027977039621274,0.5918350597992886,0.05884757128796014,2.9467478366362947
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.5028329592957879,2.016567677914724,0.40360497700674136,2.6020609415848344
COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.5061975392459492,2.8064580114337825,-0.3740413341205737,3.386436412612472
[S]C(=S)NCCNC(=S)S[Mn],1.5101498099779085,0.597669823868334,0.8043661910586898,2.2159334288971273
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.5108127104942057,2.2700099715097792,-0.030114175764811346,3.051739596753223
COC(=O)C=C(OP(=O)(OC)OC)C,1.5128601290775525,2.8064580114337825,-0.18747429677169847,3.2131945549268037
COP(=O)(OC=C(Cl)Cl)OC,1.5142951218612617,2.011905013931404,-0.01114322494297193,3.0397334686654953
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.515017929612306,2.0557292560677216,0.2151341358626644,2.814901723361948
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.5188675620414211,0.7637598179628551,0.19422338339971112,2.843511740683131
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.520571745846956,1.276895587301321,0.19258935954964151,2.8485541321442707
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.5312396460277276,1.0653500770992892,0.7579786825291216,2.3045006095263334
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5346988316728787,1.8250684064715574,0.2800988830426503,2.789298780303107
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.5376135081927758,1.4025399993727952,0.3300419563148653,2.7451850600706864
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.5471020543809888,1.1046327112266383,-0.10544653031993256,3.19965063908191
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5509803810254625,2.119602942245447,0.20957220938771504,2.89238855266321
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.556211673873761,1.6308806632155042,0.48206898064433035,2.630354367103192
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5656340299019793,1.549581519063189,0.37341680473016137,2.7578512550737972
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.5705614330324307,1.9591604053146598,0.4983470455501142,2.642775820514747
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.5709652923226574,1.4237162949891773,-0.0067895482939321905,3.148720132939247
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.577024769761264,2.1221450940410347,-0.030153509275409274,3.1842030487979374
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.5795813988215475,1.9951629390616903,0.09482443484126457,3.0643383628018306
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.5805670464208466,3.0223586898833017,0.0451037576786697,3.1160303351630234
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.587597375730501,1.549581519063189,0.3188194236134001,2.8563753278476023
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5885013294942023,0.7471227074362395,0.8381759639176384,2.3388266950707663
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.5886475838933007,0.2627675885591969,0.11061661040222126,3.06667855738438
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.592958802232064,2.309954619710552,0.37675466422360815,2.80916294024052
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6020522107333828,1.896880746454286,0.12390303886310772,3.080201382603658
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6023760690361288,1.971062922929322,0.3065707447451411,2.8981813933271168
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.6100693817656648,2.003948257998995,0.37381152127149786,2.846327242259832
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.6166052956055732,1.0855457707987952,0.19777762365497953,3.035432967556167
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.620436577024686,2.2845565889047834,0.4552578643329279,2.785615289716444
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.6249333234582906,2.1597809534601558,0.3710837227846029,2.8787829241319782
COC(=O)Nc1nc2c([nH]1)cccc2,1.6254038634912407,0.14495892528589976,-0.04439089691165332,3.2951986238941346
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.6304862989420723,1.4703900101310987,0.5416957076187936,2.719276890265351
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6341295563074494,1.2211327542550814,0.32709579289694535,2.9411633197179534
COP(=O)(NC(=O)C)SC,1.6352669360207304,0.7187847673886838,-0.40905406183909454,3.6795879338805553
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.6429745204686867,1.7796314025521536,0.44248348178941743,2.843465559147956
S=C1NCCNC(=S)S[Mn+2]S1,1.6504298668232171,0.9643301653483193,0.6038400384554183,2.697019695191016
CON(C(=O)Nc1ccc(cc1)Cl)C,1.6701520770474292,2.0307005985741227,0.15061695614468484,3.1896871979501737
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],1.6711921057105399,-0.5664846315071651,0.15834617252136174,3.1840380388997183
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.6845324198941576,-0.04898530257071102,0.6371790296437381,2.7318858101445773
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.6899602521822916,1.5497336697290072,0.3906881720381916,2.9892323323263916
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.699886732861298,1.1449627881453102,0.31842761581434664,3.0813458499082493
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.7218014108733088,1.0712884029059895,0.18119030612356823,3.2624125156230495
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7239366697572438,1.6042019938366077,0.10875516083783854,3.339118178676649
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7339967153851135,2.004066604522654,-0.8983369543904967,4.366330385160723
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.74478358253098,1.7450328710979002,0.2538217729963781,3.2357453920655823
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7499958086511682,2.1159129945213895,0.7569637592518652,2.7430278580504712
CNC(=O)ON=C(SC)C,1.7579080955294697,1.0595589658676712,0.4061722174557185,3.109643973603221
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.7846416773329588,1.2065658549221894,0.7282182724199684,2.841065082245949
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.786182860378429,2.4732602189766197,0.33331966889296316,3.239046051863895
CCNc1nc(NCC)nc(n1)Cl,1.8084476715416558,1.5929887382061456,0.5683554323168454,3.048539910766466
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.8279244063348696,1.449984340853399,0.402748661818886,3.2531001508508535
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.8321735537668784,0.8082696066371436,0.4139113680022246,3.2504357395315324
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.8340452097382753,1.7843888703871507,0.03480464116455284,3.633285778311998
CCOP(=O)O,1.8552846784740313,-0.5604685709801248,0.24408709412739182,3.466482262820671
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.856746313685682,1.876475019057268,0.6492810934549513,3.0642115339164127
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.863038118914981,1.5590909179347823,0.45234710144198,3.273729136387982
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.8647246124940366,1.5351529104366932,0.6514548055627554,3.077994419425318
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8756469365342334,1.187507779053734,0.45554536116242783,3.295748511906039
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.8813790670219723,2.849366346253572,0.4210400899466986,3.341718044097246
CCOP(=O)(N1CCSC1=O)SC(CC)C,1.8965144829770382,2.8725388374884626,0.10839200110978009,3.6846369648442963
COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.9099502972586573,2.3299703776416365,0.5526973704618294,3.267203224055485
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.9128928338751874,1.7998885403761986,0.8332299688135829,2.992555698936792
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.9347454079713025,1.3926307718235211,0.28482073048210355,3.5846700854605014
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,1.9488199224480207,2.640031784174095,1.0628710266230563,2.834768818272985
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.94932545039799,1.598814644976232,0.2229323417911815,3.6757185590047987
CCCSP(=O)(SCCC)OCC,1.9547985606961882,1.997013659143215,-0.14772213666813383,4.05731925806051
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.9597133159614313,1.0357262236334814,0.3067266522687253,3.6126999796541375
CNC(=O)CSP(=S)(OC)OC,1.960836380388229,2.962374330085281,0.7932327696870518,3.1284399910894063
CSc1ccc(cc1C)OP(=S)(OC)OC,1.9793985378368024,2.7913436994927525,0.49178627216387394,3.467010803509731
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.9805879876976153,2.5625231383014864,0.5555379000937923,3.4056380753014386
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9841216482938802,2.8125920975774465,0.7172503000627297,3.2509929965250306
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.0103735284217814,0.7139468805215903,0.6285105524266463,3.3922365044169167
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.0221367222958047,2.535123128541814,0.4643851834937536,3.5798882610978557
NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.433921670417287,2.647675453834556
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0498383601363224,2.67993684040502,0.5733142148862351,3.52636250538641
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.075674944540234,2.7420815496859414,0.9649624917861526,3.186387397294315
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.086618129228777,1.5561583389288367,0.894978721995511,3.278257536462043
CCOP(=S)(SCSC(C)(C)C)OCC,2.106133503470992,3.5709705331517814,0.2423968273152548,3.969870179626729
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.106135502857611,2.574873529491226,0.5713148130106105,3.640956192704612
CSCC(=NOC(=O)NC)C(C)(C)C,2.1135474084468546,1.5609358621389502,0.8211441974739102,3.405950619419799
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.116684133576276,1.7871861885535514,-1.2596686663081642,5.493036933460717
CNC(=O)C=C(OP(=O)(OC)OC)C,2.140708585516265,2.6954017736563625,0.6967367153393711,3.5846804556931584
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,2.1601124347317198,1.7106563548813654,0.8663399614106224,3.4538849080528173
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.1628797274214464,1.5738792912533845,1.0469132799161702,3.2788461749267226
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.2043597557916708,1.8436697332452026,1.6661502174294323,2.7425692941539093
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.2117515056541697,2.1973836067160732,0.6726060809725913,3.750896930335748
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.2494956987780674,2.1476664224397912,0.9248295934585931,3.5741618040975416
CCOP(=O)(SC(CC)C)SC(CC)C,2.2749082432334666,3.0598482394569304,0.23195964347957743,4.317856842987355
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.304786127504701,2.1632497125104866,0.8614861713123629,3.7480860836970393
CCSCCSP(=S)(OCC)OCC,2.310042229870347,3.438385878959815,0.6230482916965658,3.997036168044128
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.3120653952842454,2.3806193392221147,0.5350693421890109,4.08906144837948
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.348673002668937,2.7014962455330385,1.1323012191221986,3.565044786215675
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,2.3498573996169316,2.9375684468373877,0.607459059805737,4.0922557394281265
CNC(=O)CCSCCSP(=O)(OC)OC,2.3569676030827535,2.7260038862407203,0.1266943403752574,4.58724086579025
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895393,1.890691494753251,1.1514477519391566,3.605628311839922
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.4577886649831653,2.30671720992754,0.7515762028660988,4.1640011271002315
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.461087272618458,1.4232556456725831,1.4759155350563073,3.4462590101806088
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.4633153275488446,2.303556236861001,1.2286912826091902,3.697939372488499
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.487035374424202,2.13623711914471,1.061060809128761,3.913009939719643
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.5090781974391305,2.100015437450609,1.0683977082403342,3.949758686637927
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.5133841755357444,1.9296681814287735,1.2400902184640266,3.786678132607462
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.5652142364981834,1.730499539157225,1.038498983700149,4.091929489296218
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.566399476516314,1.7666484723467257,0.8955591906132148,4.237239762419414
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,2.638836426701803,2.7553159367231137,1.4052122584263544,3.8724605949772517
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.6569511774137236,2.6230764755819704,,
COP(=O)OC,2.672497005929455,0.04158425126817697,,
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,2.6947454732046463,2.804590566004922,1.3904868371854928,3.9990041092238
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.700077383378234,1.4477577716432979,0.9804606761216714,4.419694090634796
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.829654220618713,4.562186041152654,1.6249190743259019,4.034389366911524
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,2.8705363911970183,2.9416499077893463,,
CCS(=O)CCSP(=O)(OC)OC,2.87804676574662,3.0490123894936456,,
CCSCCSP(=O)(OC)OC,3.046567531901102,2.8181849850005256,2.373971360512318,3.719163703289886
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1637321861349657,3.740818519614037,1.5972527695208816,4.7302116027490495
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2651992621178247,3.0473780315254384,1.5604462155701528,4.969952308665497
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.3472405284521227,3.083217020933727,1.7426055181888433,4.951875538715402
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.5594424868192314,1.739337981479663,1.842511567227372,5.276373406411091
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.627495639021233,3.5323677092073256,2.0859029683052253,5.169088309737241
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.883314815195474,2.7357253846684157,1.8950546922472915,5.871574938143657
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,