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

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5990308971340794,-1.2234180569052944,-3.3787001957270544,0.18063840145889576
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.506935118297497,-1.2981322917796099,-3.5670067396209735,0.5531365030259794
OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796685,-1.0921270756293922,-3.9472508661364274,2.0229636847770904
OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.043910044935811,0.21745454830947586
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,-0.851234401477951,-0.5791888919086445,-2.878879473571272,1.1764106706153696
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.5595839065424606,0.00221620394895718,-2.690684372423031,1.57151655933811
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.5238794987528514,0.5145909236774223,,
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,-0.4577220026311498,-0.1491266997426143,-2.125352024974164,1.2099080197118641
ClCCP(=O)(O)O,-0.4351136949826928,0.01317015194810528,-0.8597506664263443,-0.010476723539041222
OCCO,-0.39233005844539753,-1.1709068089307477,-3.3997990924353267,2.6151389755445313
Nc1ccc(c(c1)N)O,-0.2955399983753898,0.6959836634792338,-1.664188446060062,1.0731084493092826
CCCOC(=O)c1ccc(cc1)O,-0.28871081639873497,-0.9203372888854956,-2.1694695683063894,1.5920479355089192
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.2800293836749674,0.29065370490612896,-2.204203967323801,1.6441451999738665
COC(=O)c1ccccc1C(=O)OC,-0.25905567799142365,-1.0128372247051722,-1.9891461026277897,1.4710347466449423
CCCOC(=O)NCCCN(C)C.Cl,-0.23577519115137469,0.17556824925514547,-1.6366438264435859,1.1650934441408363
OC(=O)c1ccc(cc1N)N(=O)=O,-0.20772036026882634,-0.8133274093241547,-1.8319627148206292,1.4165219942829763
COC(=O)c1ccc(cc1)O,-0.18966588679524168,-0.9938284615355355,-1.8932752915631468,1.5139435179726635
C[N]1(C)CCCCC1,-0.1888382810097049,-0.11839701195157529,-1.5709959523053045,1.1933193902858947
ClCC[N+](C)(C)C.[Cl-],-0.186826916276379,0.10193883123023993,-1.257076751134217,0.8834229185814589
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,-0.1802443269170428,1.5677685143097857,-1.9217020568614258,1.5612134030273401
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.16400668645347505,0.08181233864107436,-1.5086012988477102,1.1805879259407601
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,-0.1428870221499999,1.6296719922204896,-1.211290344900526,0.9255163006005261
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
COc1ccc(c(c1)OC)N,-0.12683307035584257,-0.2557065825826247,-1.5868779696312547,1.3332118289195694
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.11080955223775643,0.22228326139037405,-1.3356923878025506,1.114073283327038
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.10464463933653399,-0.08253405287271362,-0.8704818840695987,0.6611926053965307
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,-0.10459506368751414,1.4860902121726176,-1.2075113402913464,0.9983212129163181
COC(=O)c1ccc(cc1)C(=O)OC,-0.1023433498376587,0.19130299738850176,-2.0790831918894632,1.8743964922141458
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,-0.09728778930181425,0.10815045306512698,-1.362379603892995,1.1678040252893664
OCC(CO)O,-0.09200593463813578,-1.8735472827377653,-1.5002443834994685,1.3162325142231968
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.08507490905483511,0.7526160071097443,-1.5169288333385944,1.3467790152289243
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.07971254328745775,1.8563607647254567,-1.6196113938533914,1.460186307278476
Oc1ccccc1c1ccccc1,-0.07796353321372629,-0.28207534976681126,-1.466557221107137,1.3106301546796844
OCCNc1ccc(cc1OCCO)N(=O)=O,-0.07454063386124271,0.024388995821753138,-1.7493178612365894,1.600236593514104
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.07297517507263612,-0.6072297750805989,-1.7473312026235726,1.6013808524783002
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.06942031540244176,-0.07509896249967626,-1.3976112138418189,1.2587705830369353
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,-0.05919422163137683,0.5521445556544645,-1.1078088288220125,0.9894203855592589
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.05886614214687147,-0.3335681749239878,-1.930026308568185,1.812294024274442
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,-0.05728706193485478,-0.5235904048292048,-1.8505596025238633,1.7359854786541535
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,-0.004746864488871946,0.8244012204816238,-2.027619111031146,2.018125382053402
CC=Cc1ccc(cc1)OC,0.0040398753175577284,-0.3657125618924928,-1.3893801890472823,1.3974599396823977
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.028461980886631322,1.253093479525902,-1.4490065961582614,1.505930557931524
CC(OC(=O)Nc1ccccc1)C,0.037165213701177535,0.7909678031634652,-1.6050644246317867,1.6793948520341417
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.040541960227612917,0.7562924133382095,-1.2479429218549596,1.3290268423101854
O=C1OC(=O)c2c1cccc2,0.04252915988193251,-0.9031171295488665,-2.238751828595367,2.3238101483592324
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.04259189735902166,0.26105304667829976,-1.1673662443112112,1.2525500390292543
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],0.04512480953232062,-0.07532793416325864,-1.2770770258838702,1.3673266449485115
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.052163591222432804,-0.6264019650606861,-1.700184318853062,1.8045115012979276
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.06265489045340787,-0.12313266431090161,-1.9048875714608975,2.030197352367713
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.07039788671868291,-0.17788264326532469,-1.342386142856445,1.483181916293811
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.07069518499794519,0.6595162253742823,-1.317999498640508,1.4593898686363982
ClCC[N+](C)(C)C,0.07505707439640094,-0.025387799890407722,-1.4666332722992004,1.6167474210920023
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.07737102561041664,1.050863812602303,-0.9946808945424738,1.1494229457633072
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.08282970533896905,-0.2291345059654671,-1.2462396081232365,1.4118990188011746
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.088480869258964,0.829269030662141,-1.7418244770354876,1.9187862155534157
NCC(c1ccc(cc1)O)O,0.0919838301564625,-0.21274676478407128,-1.0718792904531798,1.2558469507661045
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.0920391485516098,0.3014732021092552,-1.2758071326631073,1.459885429766327
Nc1ccc(cc1)O,0.10383049410144674,-0.7983951029360405,-1.3320934633641015,1.539754451566995
CCCOC(=O)c1cc(O)c(c(c1)O)O,0.10881555246617222,-0.6097651056927426,-1.9984060645897999,2.2160371695221444
CCCOC(=O)NCCCN(C)C,0.11097100318229614,-0.557735717818272,-1.0907708225895443,1.3127128289541365
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.11126358190407343,1.8865580460346785,-1.5237028589755914,1.7462300227837384
COc1ccc(cc1)N,0.1233050508402187,-0.5853366276411315,-1.4264389833374236,1.673049085017861
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.12726001365035602,0.49322784366936995,-1.714439087000447,1.968959114301159
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.13626580828292675,-0.2727695865517595,-0.7601013718554869,1.0326329884213403
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.13731477199578299,0.1213920435061682,-1.7759758501496528,2.050605394141219
Oc1cccc2c1nccc2,0.15041935045770405,0.00650645523101598,-1.1955546675119908,1.496393368427399
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.15132699897106106,-0.8280021578068849,-0.8984999851239739,1.201153983066096
OC(=O)CNCP(=O)(O)O,0.15438269350276548,-0.7584883683692722,,
OC(=O)c1ccccc1N,0.1735302775644194,-1.3023309286843994,-1.3337656919666874,1.6808262470955262
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.17394114017583165,-0.07114529045108281,-1.2842185224002396,1.632100802751903
COC(=O)c1ccccc1O,0.19674440512859198,-0.3740330955456876,-1.4690034976201776,1.8624923078773616
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.20214106754035377,0.12325116643447916,-1.267461777507604,1.6717439125883118
ClCC[N](C)(C)C,0.20222805026131574,-0.3507905474264569,-1.2542983734626576,1.6587544739852889
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.2039122136699001,0.742513420926119,-0.9641927773838885,1.3720172047236887
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.2089930666548773,1.5156004979460933,-1.3396808241241767,1.7576669574339314
N#CCNC(=O)c1cnccc1C(F)(F)F,0.20977470807654724,0.7157046517694734,-1.9021263395534584,2.321675755706553
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.22064711257994352,0.9853114881276623,-1.1558013742109776,1.5970955993708644
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.22207364528629092,1.6306542448653294,-1.719625569146884,2.1637728597194656
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.2252767896034292,0.8854890951511256,,
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.22666699304282306,-0.6840010770259624,-1.4617001982804931,1.9150341843661394
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.23439754635387103,-0.7065214948994436,-1.1094428322467569,1.5782379249544989
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.234418611006986,3.066963437904847,-1.4766933411166632,1.945530563130635
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.23519041433039156,-0.49516954484866715,-1.6376870975183209,2.108067926179104
OC(=O)C1C2CCC(C1C(=O)O)O2,0.23750047646820988,0.20919427624554426,-0.37794397963736576,0.8529449325737855
c1ccc(cc1)c1ccccc1OCC1CO1,0.26706547524769325,-0.3443333156812774,-0.9969539061826538,1.5310848566780404
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2754743420912285,0.6335399283045177,-1.2831396919409637,1.8340883761234206
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.279947947498174,0.3475367308737387,-1.2287850191689529,1.788680914165301
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.2800683673759544,-0.12749354475678243,-1.1787903373504118,1.738927072102321
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.28996325320393446,-0.14983469671578495,-1.0152347293220696,1.5951612357299385
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.29075042364935133,0.26235420943811166,-1.2742839853576782,1.855784832656381
C=Cc1ccccc1,0.2923018245178108,-0.43719545247852387,-1.8196944275824312,2.4042980766180526
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.29345081560067887,-0.9503599855766129,-1.3025121851653236,1.8894138163666816
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.30198259252309156,3.207356212694859,-1.3625125049024627,1.9664776899486456
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.3028864725807728,0.074095155651381,-1.315488670930945,1.9212616160924905
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,0.3035536546095912,-0.1774499209718248,-1.4328406114826195,2.039947920701802
c1ccc(cc1)Nc1ccccc1,0.3147108528893075,0.7370982373458622,-1.5440933736284983,2.1735150794071134
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.3270057857380777,-0.4402319362267889,-0.8659160111582522,1.5199275826344076
CSC(=O)c1cccc2c1snn2,0.33279645156249377,0.33646868040700656,-1.6526841238697618,2.3182770269947492
Clc1ccc(c(n1)C(=O)O)Cl,0.33393587421324933,0.10720996964786836,-1.3294925209234623,1.9973642693499611
CCCCOCC(OCC(O)C)C,0.33458266237929823,0.17218502835569832,-1.4434458060520987,2.112611130810695
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.34031803626806734,0.8102570997584302,-1.5202057227176144,2.200841795253749
Oc1ccccc1,0.3440294272469724,-0.5629111450476486,-1.4233026940779543,2.111361548571899
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.34576387193642266,0.5244304978725236,-0.9863589056897843,1.6778866495626297
CCOC(=O)c1ccccc1C(=O)OCC,0.35057895649352716,-1.300073495267144,-1.3490268262246419,2.050184739211696
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.35316904734519206,0.7609258617641064,-0.8845318644519602,1.5908699591423443
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.35339158374173013,0.5209576284133699,-1.1661148849069654,1.8728980523904255
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.35607072072744084,-0.40196888769519956,-0.895731103121357,1.6078725445762387
ClCC(=O)c1ccc(cc1)NC(=O)C,0.3658589942227799,-0.8730472649380243,-1.0800900773154098,1.8118080657609696
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3661079998810488,1.2548939653344497,-0.5950787750967098,1.3272947748588075
OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,,
CCOc1ccc(cc1N)NC(=O)C,0.37694502833138493,-0.7854010249923875,-1.0412232455323949,1.7951133021951646
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.37715151241113243,0.8640764377019816,-0.8561245659706795,1.6104275907929444
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.3820265384977217,0.8090077671685814,-0.871461936073594,1.6355150130690375
[O-][N+](=O)c1cnc(n1C)C,0.3898392671474634,0.9735075929471604,-0.6997663473375094,1.4794448816324364
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.39028381802514905,1.9724057881737742,-1.2390893205898454,2.0196569566401434
COc1c(Cl)ccc(c1C(=O)O)Cl,0.39471261568494015,0.28377121583005716,-1.2351513865764634,2.0245766179463436
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.3957049383110145,0.9664819031399827,-0.5623425193524186,1.3537523959744475
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,0.3959285058698656,0.9925936484963287,,
Oc1ccc(c(c1)C(C)(C)C)O,0.4002746854846498,-0.1315224289130697,-1.2794449425563579,2.0799943135256576
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.40372541510360865,0.6485515770908835,-1.1737354617312812,1.9811862919384986
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.40825673454763334,1.1520080543334354,-0.5850959691905903,1.401609438285857
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.4257612600037766,-0.2818738568701229,-1.6225964044588526,2.474118924466406
COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,,
C[N+]1(C)CCCCC1.[Cl-],0.42969955037334995,-0.45648377111502847,-0.9137266666310683,1.7731257673777683
O=C1CCCCCN1,0.43281728338559666,-0.04324435400848393,-1.7731344487308278,2.6387690155020214
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.43498077850661415,-0.20016624636310748,-1.3710780861298144,2.2410396431430426
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.4455094728520633,0.8951787961648487,-0.9610656489557104,1.852084594659837
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.4516861775276422,0.0940800532173745,-1.3433850842378567,2.246757439293141
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.45174250797151955,1.2405588028663024,-1.3304670892894945,2.2339521052325337
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.46354268861495646,0.926061809364747,-1.0552665628288307,1.9823519400587437
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.4678681951064767,0.5889412820108947,,
Cc1cccc2c1n1cnnc1s2,0.47282509199201167,0.8238389774355175,-0.8127839239598063,1.7584341079438295
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.47297178499135767,0.794903952421516,-0.8018431979743128,1.7477867679570283
Oc1ccc(c(c1)C)C,0.473471368586492,0.9408153823686288,-0.9420163063009914,1.8889590434739754
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.47796153443377076,1.0749534075166756,-0.9257641244545517,1.8816871933220933
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.49789394031198875,1.0968340181230818,-0.5705899285427446,1.5663778091667222
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.502914478665881,0.8215974362153047,-1.407511588850601,2.413340546182363
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.5109088134317059,1.4183119750954112,-1.411826109636451,2.433643736499863
Clc1cccc(n1)C(Cl)(Cl)Cl,0.532066289892269,2.363431871892868,-0.4309167694974674,1.4950493492820054
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.5322097730432207,0.7554012986711326,-0.4792935852813738,1.5437131313678152
O=N(=O)c1cccc2c1cccc2,0.5417712182830888,0.020984577481043508,-1.098190374764192,2.18173281133037
NCCNc1cccc2c1cccc2,0.5452171494445693,0.37248052866231735,-0.868403070602947,1.9588373694920858
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.553924805213967,0.3286512527182731,-0.9988564711150968,2.106706081543031
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5559635201903526,0.13153778019143403,-0.22168569870590904,1.3336127390866142
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.5678879106621108,0.3050966001866355,-1.44748227338864,2.583258094712862
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5705756042869727,0.29099307039793554,-1.0243615843284635,2.165512792902409
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.5761883927596427,1.4216129602890024,-0.8553299964672381,2.0077067819865233
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.5790091059706411,0.6765828786495807,-0.6844802236222874,1.8424984355635696
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.5810330844567849,0.0840200858597756,-1.179388805746219,2.341454974659789
Nc1ccc(c(c1)N(=O)=O)N,0.5817139374883642,0.24556756610630756,-1.098652338618495,2.2620802135952234
OC(=O)Cc1cccc2c1cccc2,0.58342186488013,-0.0812392609116973,-0.6871942895343351,1.8540380192945953
O=N(=O)c1ccc(c(c1)N)C,0.5851177164062571,1.279187677997853,-0.9871588826679143,2.1573943154804285
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.588335848531346,2.197760066703943,-0.7104156799748916,1.8870873770375836
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.5893541641572553,0.6898804626531899,-1.3039746129066,2.4826829412211104
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.5968402720721567,2.4426251517586928,-1.8061657573442642,2.9998463014885774
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.5977036646571761,0.6330356796840821,-0.893767868469336,2.089175197783688
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.600858509046909,1.4717648285027363,-0.490747930290542,1.69246494838436
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6044015991640688,1.1405974821668619,-0.9101906969266875,2.118993895254825
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.6113820878886035,0.4613885686555222,-0.8594557845516145,2.0822199603288216
NC(=O)c1c(Cl)cccc1Cl,0.6149365281760235,1.0332999123599014,-0.8965429540550518,2.126416010407099
CC(Cc1ccccc1)N,0.6178916093795613,1.4320213492988039,-0.9359350198635056,2.171718238622628
Cc1nnc(c(=O)n1N)c1ccccc1,0.622320544668172,0.7244210611496396,-0.527375529140108,1.772016618476452
O=C1CCCCC1,0.6236733056222852,-0.9671827907251261,-1.134938701420226,2.3822853126647963
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.6354976552200855,0.26229064755923226,-0.685873670503715,1.956868980943886
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.6356305534612589,1.6420651529995463,-0.6417780611359306,1.9130391680584484
c1ccc(cc1)c1ccccc1,0.6418924622795181,-0.2098365950696554,-0.7678978863207244,2.0516828108797607
Cc1cccc(c1O)C,0.6564632836385151,1.3087946941073485,-0.6349059748670141,1.9478325421440443
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6604551914349324,0.4343882750979413,-0.3632959540015104,1.684206336871375
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6646075185185297,0.9018410165394664,-0.4936365176781937,1.8228515547152533
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6697518957494122,0.8115777853641719,-0.6183653326888783,1.9578691241877026
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.927914380191446,2.274189839659347
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.6775325585298623,0.7461620686189487,-0.7924722011618267,2.147537318221551
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.6777280723473043,0.6502369560120504,-0.3974883533106821,1.7529444980052906
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
Nc1ccc(cc1)Cl,0.6807721444970908,1.1682256940684133,-0.8318346842696117,2.193378973263793
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6811984190148503,0.8409745087750948,-0.6489595646081889,2.0113564026378894
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6822538734104662,1.500120551043568,-1.049915628571126,2.414423375392058
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6824346323824603,0.2978797847408851,0.3470476975926343,1.0178215671722861
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6894083070162504,1.204123085861569,-0.8658923442887856,2.2447089583212865
CCCCc1c(=O)nc([nH]c1C)NCC,0.6913848276386592,0.9228138459141033,-0.4269266117445165,1.8096962670218348
O=C1NS(=O)(=O)c2c1cccc2,0.6960352874381414,-1.293649779215835,-0.9317428432247311,2.3238134181010137
Cc1ccc(c2c1cccc2)C,0.6983853960155212,0.7623808700538108,-0.7063243326319123,2.103095124662955
ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.7023074530704625,-0.24142195171199538,-0.8146390349114114,2.2192539410523366
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7030931226267584,-0.143545627238422,,
CCP(=S)(Sc1ccccc1)OCC,0.7073471892679339,1.9427021271839109,-1.6542196054112603,3.0689139839471284
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.707523968015144,0.23355225509997868,-0.7466114588370463,2.161659394867334
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.7119774458731285,0.9654517529015312,-0.7252165923830936,2.1491714841293508
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7144192414040146,1.031367642488918,-0.8643902364271011,2.29322871923513
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.7241019100960413,1.044780686600013,-0.7706159994288946,2.218819819620977
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.7249827517447905,1.1940711751182476,-0.6849430870465988,2.1349085905361798
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.7271408506737076,0.8496734635012924,-0.6822681612598038,2.136549862607219
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,-0.19820690073851377,1.6579664019406408
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.7334408789212432,1.0375833065542488,-0.7755843965967644,2.242466154439251
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.7358799691003779,-0.39915433395821653,-0.727294276931644,2.1990542151323997
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.7359711727496381,1.558351987474352,-0.696278683073954,2.16822102857323
CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.747385564599228,1.1902114152572187,-0.36899668103792727,1.8637678102363833
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7491595682236878,0.40281883334761076,-0.5446239011300451,2.0429430375774205
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.749515874084452,1.3372138456888123,-0.8640272753038193,2.363059023472723
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.7498675075575205,1.1443173332617613,-0.8263258368190782,2.3260608519341193
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7519353521886993,1.6960699357246314,-0.4044765435259665,1.9083472479033652
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.7536885206734288,-0.6343160172184156,-0.9224419584966971,2.4298189998435546
CC(c1ccccc1)C,0.7615477067086147,-0.5123601234558565,-0.57842422710082,2.1015196405180494
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,0.7624494034518451,1.846185135655471,-0.7960048774654899,2.32090368436918
C1CCN2C(C1)C1CCCCN1CC2,0.7637543591551614,2.528856738159874,-0.31868824741037893,1.8461969657207018
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,0.7640214081570645,1.212185432936977,-0.19473913723959513,1.7227819535537243
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.7673225350073531,1.2508978152709322,-0.4637938464786171,1.9984389164933234
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7705856728473073,0.6687866205177715,-0.7029131135321383,2.2440844592267526
NC1CCCCC1,0.7729075049593255,0.2237441581268812,-1.2094041448172552,2.755219154735906
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.773214830885127,0.8800878398672254,-0.2510624013357974,1.7974920631060514
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.7744181024427266,1.8417279953479162,-0.44334901415025096,1.9921852190357041
CC(NC(=S)[S])CNC(=S)S[Zn],0.7748670168769362,1.7630850363724944,-0.3920062890114425,1.9417403227653147
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.7766516404793612,1.3000842641666306,-0.7522723491228714,2.3055756300815937
OC(=O)CCl,0.7769840802386371,0.4982973080098996,0.23352351677830208,1.320444643698972
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.7788196672185693,0.6897954111019945,-0.4080284753398188,1.9656678097769573
Clc1cccc(c1)c1ccccc1,0.7876132378169054,1.6736026866528875,-0.7023973619104082,2.277623837544219
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.7945130467716932,0.18420980481719604,-1.2234279236599426,2.812454017203329
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7950822033878524,1.5913361259361893,-0.5133126690377539,2.1034770758134584
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,0.8037654236006063,-0.004321373782642578,,
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.8073478307493778,0.40346887816639565,-0.373657517276053,1.9883531787748085
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.8131800293391238,1.1806206011079126,-0.6229064361474657,2.2492664948257133
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.8146444476290644,1.5534473004973242,-0.6418663212096869,2.2711552164678155
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.8149595435617897,0.6289117435565361,-0.1517055943160197,1.781624681439599
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8172793857297418,0.6990959232648295,-0.45681604293116607,2.0913748143906497
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620905,-0.18500355649180514,,
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8254145727899387,0.6216929651431873,-0.3499871602837161,2.0008163058635935
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892736,1.1560388165278184,-0.05800499672092441,1.7124602782994716
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.8285409779211803,1.7379002714577032,-0.9553060216805,2.612387977522861
CCOC(=O)C1OC1(C)c1ccccc1,0.8327124143502258,0.0713276803117519,-0.5387719531371573,2.204196781837609
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8358771525004149,1.0914292030286552,-0.20163503217442713,1.873389337175257
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.838849333687611,1.1227611514363303,-0.9786863812835083,2.6563850486587306
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.8403108529218764,0.3629004385826259,-0.3774544092298948,2.0580761150736473
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8429151181423802,1.1883104891669372,-0.5824693719020071,2.2682996081867675
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8479930111226105,1.6278800180616648,-0.581100556794179,2.2770865790394
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8560945140754265,1.3505969838253369,-0.17732268895356473,1.8895117171044178
OC(=O)COc1ccc(cc1C)Cl,0.8597937301947228,1.3619681642499644,-0.6553771443309145,2.3749646047203603
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8604078667451353,1.138298355243177,-0.21074174511344912,1.9315574786037195
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.8618885334886675,-0.2269863455252203,-0.6976831306827844,2.421460197660119
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
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,0.8731611719175281,0.2760684247270624,-0.7405708893348797,2.486893233169936
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,0.8743389703259091,1.5762300113736614,-0.6479026814800853,2.3965806221319035
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.8755517071799787,1.4662426584017179,-0.5409862315240165,2.2920896458839737
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.8780369816190254,1.5566118285721733,-0.6597873847571933,2.415861347995244
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,0.880039695877349,1.0477404634091794,-0.5066658173822257,2.2667452091369236
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.881691705187104,1.4329265583997897,-0.4667294600313241,2.230112870405532
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,0.883153388802549,0.3159000388714622,-0.02091907494447165,1.7872258525495697
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.8832960946717403,1.1715755542485882,-0.5092426614544545,2.275834850797935
CCSC(=O)N1CCCCCC1,0.8838279449380317,1.5367491723403042,-0.37155475278623373,2.139210642662297
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.8856592856148324,1.1649961134920308,-0.5923258942142826,2.3636444654439472
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.8878858397029094,1.0760827768868946,-0.305138378291263,2.0809100576970816
CC(OC(=O)Nc1cccc(c1)Cl)C,0.8883690714187055,-0.36925297501043064,-0.6092466181679476,2.3859847610053584
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523915,0.596057844345424,-0.45746962621447906,2.234655257719262
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8926781541632455,2.379457960150401,-0.5466388414507556,2.3319951497772466
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.892835545246852,1.5893745854018753,-0.5201787484539541,2.3058498389476583
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8942849226178871,1.7930123052435918,-0.2667728893934789,2.055342734629253
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.8965377199846981,0.8511401782561373,-0.2880159587469472,2.0810913987163433
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8973593026266418,0.7455486046549836,-0.45957894600184224,2.2542975512551258
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,0.8983965726374458,2.839351425563838,-0.9849315172652396,2.7817246625401313
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.9037404293469609,1.5947226210669956,-0.5497247019309728,2.3572055606248945
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9049499594764536,1.2580215857840296,-0.38472361260586974,2.194623531558777
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.9062530587225552,1.1761497473981843,-0.4171336341590075,2.229639751604118
NC(=N)NCCCCCCCCNC(=N)N,0.9107042693838066,1.0914077611524307,-0.5325617419393174,2.3539702807069305
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9136397216113167,2.992124256232415,-0.47568887210918975,2.3029683153318232
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.9173606964614949,1.425436324184721,-1.2959744526040595,3.1306958455270495
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.9190728454369916,1.0174100489993485,-0.4138642062781728,2.2520098971521563
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.9199609974089008,1.8152234217491505,-0.38628975146120526,2.2262117462790068
N=C(NC(=N)N)NCCc1ccccc1,0.9210211844115652,0.4489771869661306,-0.22223238391751643,2.064274752740647
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.9242472260350778,1.0360328271872385,-0.4525501621981389,2.3010446142682945
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.9292021709811387,1.1310207139253916,-0.5513664515458636,2.409770793508141
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.9299505294061554,0.5949126228338617,-0.3559009978928196,2.2158020567051304
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.9306127904150985,1.2827069197448362,-0.6143299551047097,2.4755555359349066
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,,
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.9335681879353189,0.19703481698704578,-0.6596622431155209,2.5267986189861587
CCCCSP(=O)(SCCCC)SCCCC,0.9346933561817484,2.4007284258395325,-0.1857444020690745,2.0551311144325712
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.937431200866025,1.7416261510318811,-0.1230592487152935,1.9979216504473436
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.93900512410076,0.4039750104769187,-0.39488108301318725,2.272891331214707
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.9400174022612829,1.8628991954208771,-0.527291311634965,2.407326116157531
CCc1ccccc1,0.9426916031980985,-0.5112953603900519,-0.291273506792358,2.176656713188555
OCCn1c(C)ncc1[N+](=O)[O-],0.9429036426918863,0.05729763111133231,0.3868247860875945,1.498982499296178
CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.32792534323258826,2.220570340638695
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.9464052583990284,0.8694411001359859,-0.595587472850244,2.488397989648301
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.9481248984204002,0.8929820522371902,0.028646858568838973,1.8676029382719612
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.9508329598016505,0.6070879284481314,-0.658119449815094,2.559785369418395
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9516628535276918,1.4432475594325607,-0.5679216022342125,2.471247309289596
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9536071485461586,1.4927514860812132,-0.18383308132492537,2.0910473784172425
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,0.9536369062468716,0.4417235394286475,-0.4639781327993874,2.3712519452931304
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,0.9557892468587903,1.3639034458432429,-0.5922626601352361,2.5038411538528167
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.956237281790281,1.3989182722159768,0.00026959407833582194,1.912204969502226
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9569360757576068,0.7289022077868816,-0.7457593315395893,2.659631483054803
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.957683609178062,-0.18934992433919778,-0.5850851051566884,2.500452323512812
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.96046733042026,2.13623711914471,-0.6889291982386718,2.6098638590791916
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,0.96046733042026,2.1476664224397912,-0.5838525438954483,2.504787204735968
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,0.9634751799672385,2.083735603129189,-0.4993724345243462,2.426322794458823
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,0.967281579142017,0.6026162443427237,0.7534418624516703,1.1811212958323636
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,0.9693641566802287,1.2338475101405761,-0.46278256018382535,2.4015108735442827
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,0.9718043911644426,1.0796261914480385,-0.41754595528233207,2.3611547376112174
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,0.9722518898486463,2.080976620995296,-0.3554189053052603,2.299922685002553
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.9738423232852735,0.6934790190863317,-0.1993960420194376,2.147080688589985
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9783659676420918,1.16083631708535,-0.35604415039013315,2.312776085674317
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.988131020541172,1.147770930510307,-0.6124958588149889,2.588757899897333
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.9909922037286787,0.9231048061339493,-0.34958903451777945,2.331573441975137
COc1cc(Cl)c(cc1Cl)OC,0.991407929643767,0.21917163032699746,-0.6232955524919539,2.606111411779488
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,0.9921460430591319,1.1772175409292547,-0.5837049224834482,2.567997008601712
Cc1cc(C)nc(n1)Nc1ccccc1,0.9953125446367346,-0.04497070529276922,-0.5868462989035901,2.5774713881770595
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,0.9966004922143117,0.926061809364747,-0.30405016161833043,2.297251146046954
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,0.9992666142907828,1.3763449924968219,-0.30054635018842013,2.2990795787699856
S=C1NCCN1,1.0009252096010302,2.611330536023378,-0.45523447910458437,2.4570848983066447
c1scc(n1)c1nc2c([nH]1)cccc2,1.0021604724140132,1.4146553780626454,-0.6272984782299693,2.6316194230579955
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.0048869386449288,3.2319615946008633,-0.26269450005131634,2.2724683773411742
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0052418550340332,1.9272355789492495,-0.1079041504780931,2.1183878605461595
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,1.0054855283221145,1.8330669051288462,-0.47507911452204543,2.4860501711662746
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.006331488613753,1.2473140302104877,-0.4824272660687894,2.4950902432962954
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,1.0088185319019634,1.4266525603430633,-0.4357289107581397,2.4533659745620664
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.0098320832017373,1.9104702234118585,-0.09687024731713922,2.116534413720614
Cc1cc(N)c(cc1C)C,1.0122043205895763,0.3316606839304537,-0.4520285932643209,2.4764372344434733
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0149843284671953,1.4073569873961393,-0.5472118164701505,2.577180473404541
Clc1ccccc1,1.017199387741329,-0.027797943350299427,-0.561604759649579,2.596003535132237
CON(C(=O)Nc1ccc(cc1)Cl)C,1.0221753612993056,2.0307005985741227,-0.40148710868643356,2.445837831285045
CNC(=O)O/N=C(\SC)/C,1.0228844722588364,0.9267583523880014,-0.03862448053356071,2.0843934250512337
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.03083123750428,1.7295132231018862,0.11917673465792955,1.9424857403506306
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0355624576072215,1.07620159602088,-0.41599178247698987,2.487116697691433
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.0428916201115142,1.0114633380715627,-0.6136068403341846,2.6993900805572126
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.043154233255052,0.19339272766191082,-0.17101620176045862,2.257324668270563
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,1.0479170805216622,1.1194783296682078,-0.5693407871200615,2.665174948163386
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.048530632225778,1.1745924772260374,-0.24722572506631946,2.344286989517875
CCN(C(=O)SCC)C1CCCCC1,1.0497748812953998,1.8560488835760365,-0.3210012900100643,2.420551052600864
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],1.0539910836825575,1.2044119266519366,-0.3645422248876291,2.472524392252744
NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0645040805664876,0.9931062920520995,-0.5836787357704418,2.712686896903417
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.064602668058284,2.0980543258392204,-0.3545052635321435,2.4837105996487114
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0647805657273948,0.780075086811172,-0.5527012576722234,2.682262389127013
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,1.0654801974540509,1.2961242226802938,,
CNC(=O)Oc1cccc2c1cccc2,1.0678199507200652,0.5255214895917043,-0.362665939750648,2.4983058411907786
CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076293,1.8027121763991545,-0.5523509158630835,2.689831903478342
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,1.0729675464006647,1.4258760926640153,0.1243584286595456,2.021576664141784
O=C(Nc1cnns1)Nc1ccccc1,1.084049009369521,0.8657910070679165,-0.2648652079358964,2.4329632266749384
CON(C(=O)Nc1ccc(cc1)Br)C,1.0842211820984113,1.5797464954135645,-0.19112059131034864,2.3595629555071715
CCCN(C(=O)SCc1ccccc1)CCC,1.0860803023961214,2.03861687869583,-0.2961083967073188,2.4682690014995616
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.08656866012921,0.12242134816022694,0.23893796471035045,1.9341993555480694
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.08660998260592,1.9105187973125632,-0.49769887238394017,2.6709188375957797
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.0877299482483902,0.29576366269121235,0.43728176037117483,1.7381781361256055
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.0916624013209062,0.816844084565987,-0.441532126118072,2.6248569287598844
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.16091432874605582,2.0355068818240953
NC(=O)c1cnccn1,1.1003053089283488,-0.806776718728446,,
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.101521691383303,0.5864152712755908,0.6297257096192651,1.5733176731473408
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.1035145472822667,1.0730045445647032,-0.42020356918406887,2.627232663748602
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.1037340880786595,1.3858391057784551,0.36941462961412497,1.838053546543194
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.1048555540242657,2.016567677914724,-0.1242714208116451,2.3339825288601768
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.1148384142693344,1.1046327112266383,-0.2733719763547988,2.5030488048934676
N#Cc1c(Cl)cccc1Cl,1.1157804813225765,1.7840159290380728,-0.5016375764692185,2.7331985391143716
CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.118978109645461,2.4456562348692845,-0.41559787335722675,2.6535540926481485
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.119014538874187,2.0047071116780755,-0.3444250064771679,2.582454084225542
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.1192865293191465,0.8328895214033427,0.024009656249905476,2.2145634023883876
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.1218340071647814,1.0248666645919495,-0.4509881785210694,2.6946561928506325
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,1.125237403791748,-0.3621619134969115,-0.16007248452779432,2.4105472921112905
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1273657370196764,1.5913530743442346,-0.3749970517401131,2.629728525779466
ClCC=CCl,1.1295604962695454,1.3376388791974851,,
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1405228530990001,0.446231021019864,-0.2272252104760255,2.508270916674026
c1coc(c1)c1nc2c([nH]1)cccc2,1.1501109391137458,0.9035418882825467,-0.5439379362232943,2.8441598144507863
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.150715957280212,1.062701827638619,-0.33987078704952656,2.64130270160995
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.1577678162698288,1.4947007586050614,0.4344432117051866,1.881092420834471
CNC(=O)Oc1ccccc1OC(C)C,1.1638833470455243,0.6305406884193396,-0.4479188410729962,2.775685535164045
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1700672558263552,0.30713546264273256,0.21103804063540432,2.129096471017306
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.171503935353612,0.6903704997330997,-0.16896061486914293,2.511968485576367
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.1721820365506133,0.9910514773227314,-0.10801451145294516,2.4523785845541717
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.1750576286594032,3.6948421712135144,-0.17691547102537708,2.5270307283441835
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.1752329985257939,1.7008851163994632,-0.14606197218049166,2.4965279692320794
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.1773135872213036,1.386909067965439,-0.12282349464576803,2.477450669088375
Clc1ccc(cc1)Cl,1.1776053857407047,-0.3098004456017336,-0.2675672774403479,2.6227780489217576
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.1782727190079312,1.345446042594121,-0.12574509131771028,2.4822905293335724
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1824301797070627,1.302657301989526,0.027959714002877556,2.336900645411248
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1831134802636187,2.170818490231342,-0.2159045350598161,2.5821314955870536
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.1845803043745178,0.6942188487450178,-0.15600482643789637,2.525165435186932
Nc1nc(NC2CC2)nc(n1)N,1.1872615423847248,0.535979488431033,0.9173282915095868,1.4571947932598628
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.1876490733341065,2.0552459785864565,-0.13633236229307943,2.5116305089612925
Oc1ccc(cc1Cl)C(C)(C)C,1.1882056437662332,-0.06807448990764815,-0.17569527953878183,2.552106567071248
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.1882834582196091,1.4554305260698461,-0.40153802334971633,2.7781049397889346
S=c1sc2c([nH]1)cccc2,1.1913818821318503,-0.6516946592276465,-0.16708280797010877,2.5498465722338093
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.1926727492466656,0.1399076639183564,-0.381235009767531,2.766580508260862
CNC(=S)S,1.1972487074437785,1.3967148564744987,0.022585248904748445,2.371912165982809
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1990169155268935,1.286098038116031,-0.21509103875136604,2.6131248698051532
N#Cc1c(N)nc(nc1N)NC1CC1,1.2007619835432874,0.9368168120324242,0.12047667444811805,2.2810472926384566
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2026250610470886,1.5695540488911521,0.33395087847073646,2.0712992436234408
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2043325865331016,1.2728492955894033,0.05726275354672605,2.351402419519477
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.205742536303996,0.8165675546114508,-0.2569056553841411,2.668390727992133
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.2107517215031254,1.2721660588211523,0.2424044706050359,2.179098972401215
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.2166754837958234,1.820333331309502,-0.09666039144188465,2.5300113590335314
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2172475642320126,0.7134465170165842,-0.038836691609450025,2.4733318200734753
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.2205120450546934,0.28374617410396336,0.07076148832637297,2.370262601783014
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.2257155592724513,1.3829378013271083,0.4080366241119584,2.0433944944329445
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.229047780508402,1.1201303088977508,-0.20666111680837718,2.664756677825181
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2290560709320932,2.170831362029858,-0.2853667852957229,2.7434789271599094
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2331024044906562,1.2174242750644266,,
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2340493371075703,1.825126471112583,-0.21411285661078017,2.6822115308259207
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.238890418422856,0.835290336460121,0.0988978643372127,2.3788829725084994
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.239484207588828,2.4811177240761255,0.3931680103760776,2.0858004048015784
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.2430656107488427,0.34459526699145665,-0.3596450460760574,2.8457762675737426
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.2458911793377412,1.8215698600522623,0.07575603155104882,2.4160263271244338
COCCN(c1c(C)cccc1C)C(=O)CCl,1.2475889252960335,0.21190236661970266,0.24177174520057076,2.2534061053914964
ClCC(=O)N(c1ccccc1)C(C)C,1.252292563000102,0.9639702693434566,0.038826587777605504,2.4657585382225986
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.253126725024653,0.2448724686893053,0.08221001206812195,2.424043437981184
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.2534325403044984,1.0286081692924771,-0.40391713573455745,2.910782216343554
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.001154025982326612,2.508116880811914
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.25902522210226,0.585645126657133,-0.0665077248479169,2.584558169052437
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.2660761494604875,1.9951629390616903,-0.06783620223920228,2.599988501160177
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.268073873605092,1.2941362877160807,,
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,1.271648443134104,0.8145428425980741,-0.24409156597419468,2.7873884522424026
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.2732968793974817,0.2957207588154646,-0.05929720789664472,2.605890966691608
CN1CN(C)CSC1=S,1.2755359293250554,1.4859838195993507,0.5141325777873781,2.036939280862733
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.2762055655280293,0.4254131908061819,-0.09221320327412919,2.644624334330188
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,1.2762684487043385,1.895001050700366,0.3093041090717351,2.243232788336942
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.2830822647714952,1.5468761176844468,-0.15858784520420754,2.7247523747471982
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,1.285522991601665,0.5180846348916255,0.25189050657174983,2.3191554766315803
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.2903003250306324,1.458183705956146,0.17493516959932176,2.405665480461943
CN(C(=S)SSC(=S)N(C)C)C,1.292003313044463,1.418984621598617,0.10288170330215407,2.4811249227867718
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.2966824315626235,0.3241850105488455,-0.10592093665423086,2.699285799779478
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2989234292078813,0.22438227140350767,-0.08260425258810589,2.6804511110038685
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.3007024516941794,1.2479822997809782,-0.26049148627325924,2.8618963896616183
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.3083217398818319,1.530737774822598,-0.5133000836306818,3.1299435633943453
CCOC(=O)C=C,1.3152109261350233,-0.39394353931557446,-0.6183463400764566,3.2487681923465033
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.3169551399648454,1.4462747066967268,-0.14186932685943843,2.775779606789129
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.319409583756281,1.4631725933182014,0.4305253627066161,2.2082938048059457
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.3195631934170675,1.2066217621691122,-0.12397981452889106,2.7631062013630263
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.323131190543202,1.549581519063189,-0.01491634571674827,2.6611787268031524
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.323143767817267,1.341365706712129,-0.13487568607901634,2.7811632217135505
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3272192558058478,2.0392344018800066,-0.16147932184100355,2.815917833452699
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.3301834669651034,1.5306788154847526,0.2035702397377701,2.4567966941924366
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.330340639110054,0.8935371162038789,0.12452758934902208,2.536153688871086
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.3310276159573566,1.5453990229022387,0.19099304804281436,2.471062183871899
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.3340146299252469,2.3796869305976593,-0.2808777164678793,2.948906976318373
OC(=O)C(Oc1cccc(c1)Cl)C,1.337443019287278,0.30236968685337956,-0.07083524559439502,2.745721284168951
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.8510890068906436,0.41046547543943723,2.2686180444843123
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.3395417599618749,1.9591604053146598,0.40721071421424404,2.2718728057095054
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.3397080574473892,0.9758017677931314,0.4196781429660793,2.259737971928699
OC(=O)COc1ccc(cc1Cl)Cl,1.3416789260396784,0.5107352376159197,-0.09573382225463689,2.7790916743339937
CNC(=O)ON=CC(SC)(C)C,1.3425823283735099,3.279352906359489,0.15281686189312826,2.5323477948538917
CNC(=O)Oc1cc(C)cc(c1C)C,1.343331849845773,0.5137821153320272,0.09955991358646976,2.587103786105076
CNC(=O)ON=C(SC)C,1.3450548297851965,1.0595589658676712,-0.049670376791437265,2.7397800363618305
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.3475512053659717,0.18978765094763042,-0.23920648883826923,2.9343088995702127
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,1.349703246046331,1.4025399993727952,0.11970259280060302,2.579703899292059
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.351263229066903,1.411773125869789,0.20189897834512127,2.500627479788685
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.359633143839738,1.8226655444942998,-0.8495461896849497,3.5688124773644256
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.3649761707640404,0.3390107151296022,0.06570685546752686,2.664245486060554
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.3688912129421758,1.2735988378970775,0.03945701693959469,2.698325408944757
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3724502642291365,1.2841971462426878,-0.1127212113709295,2.8576217398292023
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.3737505292205126,0.9654517529015312,-0.01684738283614151,2.764348441277167
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3795358266195676,1.13636788955756,0.054436668766944196,2.7046349844721913
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3835289023622417,2.3796869305976593,-0.28069444158435974,3.047752246308843
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,1.3880731376911548,1.4854920926979605,-0.00610902875395003,2.7822553041362594
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.3930096955188782,1.863247733673337,0.2722863837603664,2.51373300727739
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.398550275372876,1.4555533513757934,0.06380678333234724,2.7332937674134046
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.3986878132933298,2.276700340769475,0.010005129185009842,2.7873704974016498
N#Cc1cc(Br)c(c(c1)Br)O,1.4080129669819996,1.5392524581558031,0.08519319917431645,2.730832734789683
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4092866226377423,1.112916569666931,0.013188778815193425,2.805384466460291
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.4115199637343183,2.3457079184197034,0.305008130452612,2.5180317970160244
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.4137663672172465,0.5918350597992886,-0.2285945326471457,3.0561272670816386
COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.4167501289038118,2.8064580114337825,-0.4115870433579001,3.2450873011655235
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.4299245829004024,0.24986813023130466,0.1922825896792868,2.667566576121518
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4330971876727427,1.6922125433461526,-0.2915199127728798,3.157714288118365
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.4425148742430718,1.4910530201781254,0.06785774092323194,2.8171720075629114
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.443469462767551,1.280188271227964,-0.21204012065778444,3.0989790461928868
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.449673423846673,1.6308806632155042,0.4976185553316027,2.4017282923617436
CN(C(=O)Nc1ccc(cc1)Cl)C,1.4520514266874525,0.2011767757795997,0.12772020570018494,2.77638264767472
CCSC(=O)N(CC(C)C)CC(C)C,1.4523697008405567,0.33720440522271905,0.6427776138984358,2.2619617877826776
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.454377648860846,1.276895587301321,0.16089559805526354,2.7478596996664284
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.461736665649182,1.550259406220714,0.0079745909248492,2.915498740373515
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.4679028740310736,2.408089899068857,0.4176626405660351,2.518143107496112
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4710925234616805,1.4674749278877894,0.5112831595174682,2.4309018874058927
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.4773554211874038,1.5497336697290072,0.18566271336057305,2.7690481290142346
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4789245196065743,0.5227050622218726,0.47454902131343313,2.4833000178997153
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.4840483771124928,0.7637598179628551,0.12458398984108121,2.843512764383904
CCCN(C(=O)SCC)CCC,1.4899936486779628,1.1011057762548884,0.22818962368721318,2.7517976736687126
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.5008247910985708,1.2267915364902278,0.18403436350101376,2.817615218696128
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5057356341604997,1.8250684064715574,0.3404898952442139,2.6709813730767857
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.5064554200249727,2.2700099715097792,0.06562138673159756,2.947289453318348
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.5066004478879678,1.723342922261923,-0.24536013628798092,3.2585610320639162
CNC(=O)ON=C(C(=O)N(C)C)SC,1.5099371169192057,1.6507613373118732,0.11587363491522429,2.9040005989231874
[S]C(=S)NCCNC(=S)S[Mn],1.5101498099779085,0.597669823868334,0.7884439183764345,2.2318557015793825
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.5108289604497422,1.3996588688637353,-0.16450562012280923,3.1861635410222937
COP(=O)(OC=C(Cl)Cl)OC,1.5142951218612617,2.011905013931404,0.27714929309043357,2.75144095063209
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.514866746591573,1.0357262236334814,-0.04616006047143362,3.0758935536545797
COP(=O)OC,1.517866442747462,0.04158425126817697,,
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.5195828387784234,1.5590909179347823,0.07197825467089158,2.967187422885955
COC(=O)Nc1nc2c([nH]1)cccc2,1.5215104721823156,0.14495892528589976,-0.054449507330244895,3.097470451694876
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.5425243004270996,2.1597809534601558,0.6675234724382092,2.41752512841599
CCNc1nc(NC(C)C)nc(n1)Cl,1.5525872031504586,1.1473611962004826,0.6790189047922397,2.4261555015086778
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.5606286335534394,2.086832774211438,-0.0824124344918149,3.2036697015986935
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.5700338552021296,1.7450328710979002,0.18053982941819524,2.959527880986064
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.575052733127349,1.4237162949891773,-0.02540059842833564,3.1755060646830335
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.5813718685678433,2.003948257998995,0.17328264343674604,2.9894610936989405
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5845069433264272,2.2845565889047834,0.8513900158864733,2.317623870766381
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.587455758405957,1.971062922929322,0.499822419477443,2.675089097334471
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5882535964663662,0.7471227074362395,0.4395496622288797,2.7369575307038527
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5911132416622693,2.119602942245447,0.3318866410695165,2.850339842255022
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.594456215967019,0.6579046622102105,0.656600159245207,2.532312272688831
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6144571586407626,1.896880746454286,0.12125333684767758,3.1076609804338475
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.6165645698189615,1.7796314025521536,0.36207768987391975,2.8710514497640034
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6174860818889745,1.449984340853399,0.13772617688346744,3.0972459868944817
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.6235268261097269,1.549581519063189,0.676382502839123,2.5706711493803307
COP(=O)(NC(=O)C)SC,1.6352669360207308,0.7187847673886838,-1.364269884623016,4.6348037566644775
OC(=O)C=CC(=O)O,1.6419889676679056,-0.9690989294838307,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.6419889676679056,0.8708047366662293,,
CSc1nnc(c(=O)n1N)C(C)(C)C,1.6419889676679056,1.1726371897097654,,
CN(NC(=O)CCC(=O)O)C,1.6419889676679056,-0.48205851709131187,,
CCO[C@H]1[C@@H](OC)[C@H](O[C@@H]2C[C@@H]3[C@@H](C2)[C@@H]2C=C4[C@H]([C@@H]2CC3)CC(=O)O[C@@H](CC)CCC[C@@H]([C@H](C4=O)C)O[C@H]2CC[C@@H]([C@H](O2)C)N(C)C)O[C@H]([C@@H]1OC)C,1.6419889676679056,1.539447927138442,,
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.6419889676679056,1.4152669128460449,,
OC1C2C(N(C)C)C(=O)C(=C(O)N)C(=O)C2(O)C(=O)C2=C(O)c3c(C(C12)(C)O)c(Cl)ccc3O,1.6419889676679056,-1.0215200641140327,,
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,1.6419889676679056,0.5124727267156218,,
CNC(=N[N](=O)[O])NCC1COCC1,1.6419889676679056,-0.6902669794624975,,
CC(=C)C(=O)O,1.6419889676679056,-0.4594980326196918,,
CC1OC(C)OC(OC(O1)C)C,1.6419889676679056,0.6025814576486522,,
Oc1ccc(nn1)O,1.6419889676679056,-0.6494127520818966,,
CSC(=O)c1c(nc(c(c1CC(C)C)C(=O)SC)C(F)(F)F)C(F)F,1.6419889676679056,2.0436874691588054,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.6419889676679056,0.9574638632778565,,
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.6419889676679056,0.7098095160296959,,
ClC(=C)Cl,1.6419889676679056,0.8404027320125915,,
ClC=C,1.6419889676679056,1.6819157859967353,,
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.6419889676679056,0.7029620906206402,,
Oc1noc(c1)C,1.6419889676679056,0.0003866941933463142,,
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.647112262775293,0.2627675885591969,0.14231321931383945,3.1519113062367463
S=C1NCCNC(=S)S[Mn+2]S1,1.6504298668232171,0.9643301653483193,0.5887705518628172,2.7120891817836172
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.6641969069296534,1.7843888703871507,-0.2188791416885716,3.5472729555478786
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6833542048278032,2.309954619710552,0.4510124798396902,2.915695929815916
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.6845324198941578,-0.04898530257071102,0.5685646276324816,2.800500212155834
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.6896755415431854,1.1449627881453102,0.2917860826347225,3.087565000451648
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.6957434581428368,2.4732602189766197,0.15570972276441375,3.23577719352126
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,1.7008485570598781,2.0557292560677216,0.4062563448227867,2.9954407692969696
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.7206409325141505,1.0653500770992892,,
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.722396235304761,0.8082696066371436,0.28323176135205097,3.161560709257471
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.7247607734081118,2.1221450940410347,0.17343938262967096,3.276082164186553
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.7250615415612423,1.4703900101310987,0.6111783385708638,2.838944744551621
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.730174962275627,1.0855457707987952,0.3177569028335472,3.142593021717707
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.7422210234351518,1.7106563548813654,0.3558374271792226,3.128604619691081
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.7555342785746846,2.849366346253572,0.380446871707512,3.130621685441857
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7784148121534595,1.6042019938366077,0.1537671227557127,3.403062501551206
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7941094926140249,1.2211327542550814,0.4985560648803886,3.089662920347661
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.8011653967687609,1.7998885403761986,0.7560028973097312,2.8463278962277903
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.8062739356656095,1.0712884029059895,0.32001132874247507,3.292536542588744
CCNc1nc(NCC)nc(n1)Cl,1.808447671541656,1.5929887382061456,0.5697464179627927,3.0471489251205193
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.8196185838257837,2.1159129945213895,0.8853370703101628,2.7539000973414045
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.8384196887040787,1.3926307718235211,0.14274892208801404,3.5340904553201433
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.8545867401939635,1.7666484723467257,0.3914239746308532,3.3177495057570736
S=C1NCCCN1,1.8587435973408064,1.34157008240595,0.8385910892034611,2.8788961054781517
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.859756601997245,1.5351529104366932,0.5731832650824522,3.1463299389120376
CCOP(=O)(N1CCSC1=O)SC(CC)C,1.8623931533271694,2.8725388374884626,0.6368814719932676,3.087904834661071
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8687875193034365,1.187507779053734,0.5724742889536876,3.1651007496531856
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.8705881039199843,1.2065658549221894,0.8785831531207945,2.862593054719174
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.8743667792406034,3.8661251994963206,0.5604615328927194,3.1882720255884873
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.9047583294287562,3.0223586898833017,0.3901899216400042,3.4193267372175082
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.9174823231878375,1.876475019057268,0.787357610393496,3.047607035982179
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,1.9211709394381606,2.67993684040502,0.4542864663518329,3.3880554125244884
CCOP(=O)(SC(CC)C)SC(CC)C,1.922133981633536,3.0598482394569304,-0.11326611272585496,3.9575340759929274
CCOP(=O)O,1.9262157587435342,-0.5604685709801248,0.20486638425344594,3.6475651332336225
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,1.9282307762301327,2.640031784174095,1.1952988858037898,2.661162666656476
CCCSP(=O)(SCCC)OCC,1.928355667789245,1.997013659143215,-0.0037814059203880035,3.860492741498878
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9528536473494726,2.8125920975774465,0.6957634390612171,3.209943855637728
COc1sc(=O)n(n1)CSP(=S)(OC)OC,1.9557156696596878,2.3299703776416365,0.6780223273470609,3.2334090119723147
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,1.9684080417250338,2.5625231383014864,0.6284991026732363,3.3083169807768313
CSc1ccc(cc1C)OP(=S)(OC)OC,1.9711750294156145,2.7913436994927525,0.6152575991821241,3.327092459649105
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.9910182077511562,1.598814644976232,0.21301508857820717,3.769021326924105
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0133632572882387,2.7420815496859414,1.0211407861524568,3.0055857284240206
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.0172050258647802,1.5561583389288367,0.9418266654934881,3.0925833862360723
NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.4992751753510782,2.5823219489007645
CNC(=O)C=C(OP(=O)(OC)OC)C,2.0856363113897105,2.6954017736563625,0.33664399197666417,3.834628630802757
CSCC(=NOC(=O)NC)C(C)(C)C,2.1137875389229306,1.5609358621389502,0.5762873425696478,3.651287735276213
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.11849716868099,1.5738792912533845,1.0293301282688936,3.2076642090930867
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.125190799788636,2.6230764755819704,-0.7369364184218004,4.987318017999073
CCOP(=S)(SCSC(C)(C)C)OCC,2.1811930149693075,3.5709705331517814,0.32064558310013336,4.041740446838482
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2166744163969843,2.535123128541814,0.7209379308315538,3.7124109019624147
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],2.22269601827084,-0.5664846315071651,0.5431725609760794,3.902219475565601
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.254050114352997,2.7014962455330385,0.97470778796745,3.5333924407385444
CCSCCSP(=S)(OCC)OCC,2.2849680200974367,3.438385878959815,0.34391400299240926,4.226022037202464
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.29257972863081,2.3806193392221147,0.3460680241512091,4.239091433110411
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3084076326660385,2.30671720992754,0.5652974976402152,4.051517767691862
CNC(=O)CSP(=S)(OC)OC,2.3320674506339185,2.962374330085281,1.0852630398599463,3.5788718614078907
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,2.3390386726201546,2.9375684468373877,0.7326540351438409,3.9454233100964684
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,2.341962375226094,2.004066604522654,-0.6868387005856911,5.370763451037879
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.3429361334636187,1.8436697332452026,1.938505022804466,2.7473672441227714
CNC(=O)CCSCCSP(=O)(OC)OC,2.3511155561813117,2.7260038862407203,0.41232364671265764,4.289907465649966
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.352642625060388,0.7139468805215903,1.1136820215090977,3.591603228611678
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895393,1.890691494753251,1.3528326844843477,3.404243379294731
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.385169180770507,2.574873529491226,1.0488683329531236,3.7214700285878903
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.3942901683309135,2.1973836067160732,0.5090183589109449,4.279561977750882
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4320987262857914,2.1632497125104866,0.8213579381496185,4.042839514421964
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.4346940067397824,1.7871861885535514,-0.4252203748386747,5.29460838831824
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.458365291324985,1.730499539157225,0.9424191326828337,3.9743114499671366
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.5154411659647122,1.4232556456725831,1.4686993257093386,3.562183006220086
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.5440787067670154,2.100015437450609,1.1134062757221388,3.974751137811892
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.5531356726822203,2.303556236861001,1.3159491355753798,3.7903222097890605
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.570237019751649,1.4477577716432979,0.8873742834457612,4.253099756057536
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,2.680538758020001,2.804590566004922,1.4782640621871825,3.882813453852819
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,2.694161648364892,2.7553159367231137,1.6937487899721482,3.694574506757635
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.7094090989545316,1.9296681814287735,1.34000016668003,4.078818031229034
COC(=O)C=C(OP(=O)(OC)OC)C,2.71134419079348,2.8064580114337825,1.0777701646072948,4.344918216979665
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.829654220618713,4.562186041152654,1.5869385621694405,4.072369879067986
CCS(=O)CCSP(=O)(OC)OC,2.833673736534598,3.0490123894936456,,
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,,
CCSCCSP(=O)(OC)OC,3.0743872950306823,2.8181849850005256,2.320113113268624,3.8286614767927407
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.2142171916171858,3.740818519614037,1.7637697970633612,4.6646645861710105
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.2651992621178247,3.0473780315254384,1.8761788816310667,4.654219642604582
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.343456998934879,3.5323677092073256,1.5146461592064224,5.172267838663336
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.3986221591142094,2.0938643699223247,1.9019235414923237,4.895320776736095
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4390553445177963,1.739337981479663,2.2166443567776257,4.661466332257967
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.6046655328578643,3.083217020933727,1.8690014394105567,5.340329626305172
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.680363461217582,2.7357253846684157,2.375491864336952,4.985235058098212
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,