path: root/data/training_log10-cv-0.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.5307740959083627,-1.2981322917796099,-3.4627865539316303,0.40123836211490493
CCCCCCCCCCCCCCCCCC(=O)OCC(C1OCC(C1O)O)O,-1.512714164600583,-1.2234180569052944,-3.1810724347862798,0.15564410558511366
OCC(C1OC(=O)C(=C1O)O)O,-0.9621435906796683,-1.0921270756293922,-3.776182992163612,1.8518958108042753
CC1CCC(C(C1)O)C(C)C,-0.9493952282383763,-0.5791888919086445,-2.897045254048865,0.9982547975721122
OCC(CCl)O,-0.9132277483131674,1.28425735093239,-2.1468041415080488,0.3203486448817139
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,,
OCCO,-0.8201710957149932,-1.1709068089307477,-4.140304415932159,2.4999622245021733
NC1CC(N=C(C(=O)O)N)C(OC1OC1C(O)C(O)C(C(C1O)O)O)C,-0.7241172900528751,0.5145909236774223,,
CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC,-0.47182656732398665,0.29065370490612896,-2.4838550895571396,1.5402019549091666
CCCOC(=O)NCCCN(C)C.Cl,-0.46062329465797913,0.17556824925514547,-1.8808023118565351,0.9595557225405769
CCCOC(=O)c1ccc(cc1)O,-0.44356300255864367,-0.9203372888854956,-2.6658523727050976,1.7787263675878102
CCCOC(=O)c1ccc(cn1)C(=O)OCCC,-0.40822430444526414,0.00221620394895718,-2.029747966854804,1.2132993579642761
OC(=O)c1ccc(cc1N)N(=O)=O,-0.19910655662540233,-0.8133274093241547,-1.7603650164892501,1.3621519032384453
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.19257554754059386,-0.3335681749239878,-2.088957882799233,1.7038067877180452
ClCC[N+](C)(C)C.[Cl-],-0.18682691627637882,0.10193883123023993,-1.1112453501760684,0.7375915176233108
COC(=O)c1csc(c1S(=O)(=O)NC(=O)n1nc(n(c1=O)C)OC)C,-0.18294303198225897,0.22228326139037405,-1.2586428426193794,0.8927567786548616
COC(=O)c1ccccc1O,-0.1666542417109494,-0.3740330955456876,-1.8566271714767273,1.5233186880548286
CC1OC(C)CN(C1)C1CCCCCCCCCCC1,-0.1648404341601297,0.3159000388714622,,
CCCOC(=O)c1cc(O)c(c(c1)O)O,-0.15576277053121462,-0.6097651056927426,-2.3191062791162103,2.007580738053781
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,-0.1365424899512777,0.08181233864107436,-1.4400919790761364,1.167006999173581
O/C(=C\1/C(=O)CC(CC1=O)C(=O)O)/C1CC1,-0.1338986430338923,-0.24373236455264888,,
NC1=C(Cl)C(=O)c2c(C1=O)cccc2,-0.13018476739291562,1.8563607647254567,-1.7637444470871544,1.503374912301323
COC(=O)c1ccc(cc1)O,-0.12181039607258057,-0.9938284615355355,-1.9109102984364685,1.6672895062913076
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,-0.11537224507394273,-0.1491266997426143,-2.551575291008415,2.3208308008605294
CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC,-0.10778365718946104,-0.6072297750805989,-1.628758077795322,1.4131907634163998
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.10755761235062544,0.7526160071097443,-1.621621978084756,1.4065067533835052
COC(=O)c1ccc(cc1)C(=O)OC,-0.10343903748331498,0.19130299738850176,-2.035766336942347,1.828888261975717
C[N]1(C)CCCCC1,-0.08116299925115689,-0.11839701195157529,-1.4387265481334917,1.2764005496311779
OCC(CO)O,-0.07812595985782789,-1.8735472827377653,-1.314400827376109,1.1581489076604532
OCc1cc(N=Nc2ccc(c3c2cccc3)S(=O)(=O)O)c(c(c1O)N=Nc1ccc(c2c1cccc2)S(=O)(=O)O)O,-0.06919881521061474,-0.08253405287271362,-0.773507634037749,0.6351100036165195
COC(=O)c1ccccc1C(=O)OC,-0.06159289454936534,-1.0128372247051722,-1.8408385232423754,1.7176527341436447
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,-0.03809463514472444,-0.1774499209718248,-1.731383592387369,1.6551943220979202
O=C1OC(=O)c2c1cccc2,-0.026206508671879403,-0.9031171295488665,-2.0776540947357285,2.0252410773919696
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.025952146278634403,-0.07509896249967626,-1.448688372426167,1.3967840798688984
COc1ccc(c(c1)OC)N,-0.010925433498688908,-0.2557065825826247,-1.6692151490047622,1.6473642820073842
CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c1ccccc1C(=O)OC.[Na+],-0.0074087833431856764,-0.07532793416325864,-1.2981908994270235,1.283373332740652
CC(CCCC1(C)CCc2c(O1)c(C)c(c(c2C)OC(=O)C)C)CCCC(CCCC(C)C)C,0.0021577489804009004,-0.6264019650606861,-1.5225908131830221,1.5269063111438241
Oc1ccc2c(c1N=Nc1ccccc1)ccc(c2)S(=O)(=O)O,0.003977861762292728,0.26105304667829976,-1.510170886247534,1.5181266097721196
CCOc1nc(F)cc2n1nc(n2)S(=O)(=O)Nc1c(Cl)cccc1C(=O)OC,0.028214631647333954,0.1213920435061682,-1.932516646936166,1.988945910230834
Cc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.03389015242268417,-0.5235904048292048,-1.4126867126812257,1.4804670175265942
OC(COc1cccc2c1c1ccccc1[nH]2)CNC(C)C,0.034694204471945905,1.6296719922204896,-1.0955840671688504,1.164972476112742
CC1=NNC(=O)N(C1)/N=C/c1cccnc1,0.03542816244878158,0.742513420926119,-1.178749935659164,1.249606260556727
CCOC(=O)c1ccccc1C1=c2cc(C)c(cc2=[O]c2c1cc(C)c(c2)NCC)NCC,0.037140975553525274,1.5677685143097857,-1.652680029071266,1.7269619801783165
OCCNc1ccc(cc1OCCO)N(=O)=O,0.03836234715506981,0.024388995821753138,-1.6087413581313406,1.6854660524414802
Nc1ccc(c(c1)N)O,0.04739725968877034,0.6959836634792338,-1.2460068657255565,1.3408013851030973
COc1nc(Oc2cccc(c2C(=O)[O-])Oc2nc(OC)cc(n2)OC)nc(c1)OC.[Na+],0.0476755718891998,1.5156004979460933,-1.4970849164186415,1.5924360601970409
CC(C1(C)N=C(NC1=O)c1ncccc1C(=O)O)C,0.048033422193384134,-0.2818738568701229,-2.190425786433464,2.286492630820232
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.04948619652120088,-0.17788264326532469,-1.586211556559519,1.6851839496019205
N#CCNC(=O)c1cnccc1C(F)(F)F,0.049611058677102526,0.7157046517694734,-1.8266114098079063,1.9258335271621114
CC(c1ccc(cc1)O)(c1ccc(cc1)O)C,0.05246087176868694,0.6595162253742823,-1.131248579899689,1.236170323437063
OC(=O)c1ccccc1N,0.05643320480548902,-1.3023309286843994,-1.526122303394269,1.638988713005247
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,0.05830093787667734,-0.2291345059654671,-1.2709015558846812,1.3875034316380357
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C,0.06629760444879124,-0.07114529045108281,-1.3179886104283784,1.450583819325961
Oc1ccccc1,0.07050185841236689,-0.5629111450476486,-1.6341006825315043,1.775104399356238
CCOCCN(C(=C(C)C)c1ccccc1)C(=O)CCl,0.07619605000041701,1.2405588028663024,-1.493328720161574,1.645720820162408
CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(cc1C)C,0.08357217987972376,1.050863812602303,-1.13600635940278,1.3031507191622276
CSC(=O)c1cccc2c1snn2,0.08504780042595991,0.33646868040700656,-1.6204146102493995,1.7905102111013191
COC(CCCC(CC=CC(=CC(=O)OC(C)C)C)C)(C)C,0.08848086925896423,0.829269030662141,-1.6840895001804717,1.8610512386984002
COc1ccc(cc1NNC(=O)OC(C)C)c1ccccc1,0.09292930520396048,1.8865580460346785,-1.4119871893183737,1.5978457997262945
CC=Cc1ccc(cc1)OC,0.09574327433896582,-0.3657125618924928,-1.404923830123364,1.5964103788012958
CCC(=O)C1=C([O-])CC(CC1=O)C(=O)[O-].[Ca+2],0.09914520924094444,-0.2727695865517595,-0.3339924221452756,0.5322828406271645
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.10890095615166828,0.3475367308737387,-1.518625278796869,1.7364271911002056
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(F)(F)F,0.11132288314840422,1.4860902121726176,-0.9105796929847444,1.1332254592815527
Oc1ccccc1c1ccccc1,0.11297964974066926,-0.28207534976681126,-1.266380174532465,1.4923394740138034
CCCOC(=O)NCCCN(C)C,0.11361097838122569,-0.557735717818272,-1.1466304447643543,1.3738524015268059
Nc1ccc(cc1)O,0.11701911859508612,-0.7983951029360405,-1.3273903082948,1.5614285454849723
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1S(=O)(=O)CC,0.12251354220304506,0.5521445556544645,-1.07083515874169,1.31586224314778
COc1ccc(cc1)N,0.1250658791822209,-0.5853366276411315,-1.4062667957154513,1.6563985540798933
CC(OC(=O)Nc1ccccc1)C,0.1285994615787598,0.7909678031634652,-1.4237014563566388,1.6809003795141584
COC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccccc1,0.13877074326814817,0.3014732021092552,-1.2723595227270543,1.5499010092633507
ClCC[N+](C)(C)C,0.14694704557802768,-0.025387799890407722,-1.1761145508212574,1.4700086419773128
Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O,0.15132699897106117,-0.8280021578068849,-0.84763812621826,1.1502921241603823
CCCCOCC(OCC(O)C)C,0.16042521252454411,0.17218502835569832,-1.3913432846128053,1.7121937096618938
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.1873284794354778,-0.6840010770259624,-1.4156268479796394,1.7902838068505948
ClCC[N](C)(C)C,0.20222805026131566,-0.3507905474264569,-1.2404823222970176,1.6449384228196489
COC(=O)c1ccc(cc1C1=NC(C(=O)N1)(C)C(C)C)C,0.2047803381533613,0.7609258617641064,-1.2305509436576656,1.6401116199643881
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1ncccc1C(=O)N(C)C,0.21331931928949213,-0.7065214948994436,-1.1800652965863836,1.606703935165368
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.2138285536572575,0.8244012204816238,-1.487761455575354,1.915418562889869
COc1nc(nc(c1)OC)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)OC,0.22249151847823279,0.12325116643447916,-1.528411256952977,1.9733942939094427
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.22269685008166173,1.253093479525902,-1.1763268961508113,1.6217205963141348
[O-][N+](=O)/N=C(\NC)/NCc1cnc(s1)Cl,0.22527678960342915,0.8854890951511256,,
Nc1ccc(c(c1)C)NOS(=O)(=O)O,0.23590340563421372,0.074095155651381,-1.5289814295981818,2.0007882408666093
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Cc1ccccc1C(=O)O,0.24504081162859925,0.10815045306512698,-1.0694287329933596,1.5595103562505583
CCOC(=O)c1ccccc1C(=O)OCC,0.24843823646660249,-1.300073495267144,-1.428637069587704,1.925513542520909
c1ccc(cc1)[Sn](c1ccccc1)c1ccccc1,0.2533880186223485,3.066963437904847,-1.40448967768349,1.911265714928187
CO/N=C(/c1ccccc1COc1cc(C)ccc1C)\C(=O)NC,0.2553813301554715,1.1520080543334354,-0.8267356234109244,1.3374982837218674
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.26228559352183484,1.2548939653344497,-0.9173549846694193,1.4419261717130891
O=C(Nc1cc(F)cc(c1)F)N/N=C(/c1ncccc1C(=O)O)\C,0.2649283116361037,-0.14983469671578495,-1.1598929036049666,1.6897495268771738
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,0.26509958909224546,-0.9503599855766129,-1.3716113339892435,1.9018105121737343
Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl,0.26824844577884926,1.4216129602890024,-1.1452269139550892,1.6817238055127877
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.27317980117640916,0.4613885686555222,-0.9852187447226405,1.5315783470754587
C[N+]1(C)CCCCC1.[Cl-],0.28288430314292345,-0.45648377111502847,-0.5662643259291775,1.1320329322150244
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)c1n2ccccc2nc1S(=O)(=O)CC,0.28326276292267455,-0.4402319362267889,-1.008013109752096,1.574538635597445
OC1CCC2(C(C1)CCC1C2CCC2(C1CCC2C(CCC(=O)O)C)C)C,0.2980590703486506,-0.12313266431090161,,
Oc1cccc2c1nccc2,0.3021492402334373,0.00650645523101598,-0.9655536611423974,1.5698521416092721
Clc1ccc(c(n1)C(=O)O)Cl,0.30336819651294866,0.10720996964786836,-1.3423131853880297,1.949049578413927
COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)N(S(=O)(=O)C)C,0.3080668580443184,-0.12749354475678243,-1.0089805780484178,1.6251142941370547
Clc1cnc2c(c1)ccc(c2C(=O)O)Cl,0.31142889101745475,-0.49516954484866715,-1.30959638008194,1.9324541621168494
CC(c1cc(ccc1O)C(c1ccc(c(c1)C(C)C)O)(C)C)C,0.312267342316335,1.0968340181230818,-0.7292554876029592,1.3537901722356294
c1ccc(cc1)c1ccccc1OCC1CO1,0.31845363095507717,-0.3443333156812774,-0.9432099596845116,1.580117221594666
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.3201125914724233,0.8102570997584302,-1.525155842775321,2.1653810257201678
OC(=O)C1C2CCC(C1C(=O)O)O2,0.3229063167433658,0.20919427624554426,-0.11457086229922708,0.7603834957859587
NCC(c1ccc(cc1)O)O,0.32480705588441366,-0.21274676478407128,-1.1544688266254846,1.8040829383943118
OC1CCCCCc2cc(O)cc(c2C(=O)OC(CCC1)C)O,0.33341122770900367,3.207356212694859,-1.5131858930601032,2.1800083484781103
c1ccc(cc1)Nc1ccccc1,0.33627256188462973,0.7370982373458622,-1.4357258111811522,2.1082709349504114
CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C,0.3470427714704415,1.4183119750954112,-1.0255576819494672,1.71964322489035
CCCCCCCCc1cc(N(=O)=O)c(c(c1)N(=O)=O)OC(=O)C=CC,0.36007303776678656,0.8090077671685814,-0.9563892867764371,1.6765353623100103
COc1ncc(c2n1nc(n2)NS(=O)(=O)c1c(cccc1C(F)(F)F)OCC(F)F)OC,0.3610415416092297,0.9853114881276623,-1.1735409105359065,1.8956239937543657
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,0.3661196577406727,-0.20016624636310748,-1.5989464260519013,2.331185741533247
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.3697172288681227,0.49322784366936995,-1.3657756612641603,2.1052101190004056
OC(=O)C(Cl)(Cl)C,0.3698070716701861,0.5808563566408473,,
CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2c(C1=O)cccc2,0.383118955790568,1.6306542448653294,-1.5213538348631497,2.2875917464442854
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.3864001262134351,0.7562924133382095,-1.0582866410075862,1.8310868934344564
[O-][N+](=O)c1cnc(n1C)C,0.38692876000632725,0.9735075929471604,-0.6205938837623025,1.3944514037749571
CCOC(=O)Nc1cccc(c1)OC(=O)Nc1ccccc1,0.38748727588242626,1.9724057881737742,-1.2029089341011852,1.977883485866038
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.3915948029682643,0.5244304978725236,-0.9904938592307035,1.7736834651672322
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,0.3959285058698657,0.9925936484963287,,
COc1c(Cl)ccc(c1C(=O)O)Cl,0.40452764547063924,0.28377121583005716,-1.217047785717438,2.0261030766587167
CCOc1cc(ccc1OCC)NC(=O)OC(C)C,0.4157018478155975,0.0840200858597756,-1.119394397190412,1.950798092821607
Nc1ccc(c(c1)N(=O)=O)N,0.4260081937689943,0.24556756610630756,-1.428265674429326,2.2802820619673145
N=C(NC(=N)N)NCCc1ccccc1,0.4262739598467338,0.4489771869661306,-1.021076014345553,1.8736239340390206
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.42725662277363746,2.197760066703943,-1.0443609229008382,1.898874168448113
COP(=O)(SC)N,0.42855597476560947,2.6724970059294546,,
NCCNc1cccc2c1cccc2,0.43683712490495025,0.37248052866231735,-1.0538331413888664,1.927507391198767
C=Cc1ccccc1,0.4384303818029781,-0.43719545247852387,-1.4894664721376163,2.3663272357435727
O=N(=O)c1cccc2c1cccc2,0.44535623550600095,0.020984577481043508,-1.103810614068194,1.994523085080196
Nc1ccc2c(c1)nc1c(c2)ccc(c1)N,0.4549028353926331,0.6485515770908835,-1.1087064977810224,2.018512168566289
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.4648769600227409,0.13153778019143403,-0.2417287986409632,1.1714827186864452
Cc1cccc2c1n1cnnc1s2,0.4728250919920116,0.8238389774355175,-0.7757837643876657,1.721433948371689
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(n1)OC,0.47652485034987563,0.5209576284133699,-1.2400834770146796,2.1931331777144307
O=C(NS(=O)(=O)c1ccccc1C(=O)OC1COC1)Nc1nc(C)cc(n1)C,0.48161014611528236,0.6898804626531899,-1.091696657934718,2.054916950165283
Oc1ccc(c(c1)C(C)(C)C)O,0.48351731891375316,-0.1315224289130697,-1.1398011259803003,2.1068357638078066
CCNC(=O)C(OC(=O)Nc1ccccc1)C,0.4918607445152038,0.6330356796840821,-0.988434274212708,1.9721557632431157
Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C,0.5050525381756252,0.926061809364747,-0.9588653818284958,1.9689704581797463
ClCC(=O)N(c1c(CC)cccc1CC)CNC(=O)C,0.5053513126214413,0.6765828786495807,-1.0080717926879996,2.0187744179308824
O=C1CCCCCN1,0.5133881425957181,-0.04324435400848393,-2.180101360563663,3.2068776457550996
COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)Cl,0.525219512900829,0.26235420943811166,-0.9896186763211041,2.040057702122762
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5304133888983616,0.5124727267156218,,
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ncc(c1C)Cl)C,0.5311344493697442,0.9664819031399827,0.0731429353442346,0.9891259633952538
O=C1CCCCC1,0.5385312033050388,-0.9671827907251261,-1.3818884726685399,2.458950879278617
Oc1ccc(c(c1)C)C,0.5390711322896722,0.9408153823686288,-0.8250640251892143,1.9032062897685587
OC(=O)Cc1cccc2c1cccc2,0.5411576369502853,-0.0812392609116973,-0.7094753483097378,1.7917906222103084
Clc1cccc(n1)C(Cl)(Cl)Cl,0.5416333450033378,2.363431871892868,-0.601165514978366,1.6844322049850415
CCCCCCC(c1cc(cc(c1OC(=O)/C=C/C)[N+](=O)[O-])[N+](=O)[O-])C,0.5473360513441259,0.7554012986711326,-0.5139421771236559,1.6086142798119076
COc1nn(c(=O)n1C)C(=O)NS(=O)(=O)c1ccccc1OC(F)(F)F,0.5548828199612492,-0.40196888769519956,-0.6474521487360598,1.7572177886585583
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.5553753194237834,0.8215974362153047,-1.0958526255627945,2.2066032644103615
O=N(=O)c1ccc(c(c1)N)C,0.55916189100815,1.279187677997853,-1.0409753648804048,2.1592991468967044
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.5739081833748013,1.2827069197448362,-1.0450439641058593,2.192860330855462
CCSC(CC1CC(=O)C(C(=O)C1)C(=NOCC)CCC)C,0.5998585097216589,1.2961242226802938,,
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6000162796504638,0.8640764377019816,-0.3929924745739466,1.5930250338748742
CCN1CCN(CC1)c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6044015991640688,1.1405974821668619,-0.8598224375436754,2.068625635871813
O[Sn](C1CCCCC1)(C1CCCCC1)C1CCCCC1,0.6173583322091878,2.4426251517586928,-2.055418237977439,3.290134902395815
Clc1c(ccc(c1N)[N+](=O)[O-])Oc1ccccc1,0.6253666521588571,1.0749534075166756,-0.7747900867958198,2.025523391113534
CN(C(=O)C(c1ccccc1)c1ccccc1)C,0.6260076389830153,0.9018410165394664,-0.5903958104038051,1.8424110883698357
CCOc1ccc(cc1N)NC(=O)C,0.6265661975002661,-0.7854010249923875,-0.5569570771994512,1.8100894721999834
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,0.628874274960155,1.212185432936977,-0.29792197381421004,1.55567052373452
OC(C(C)(C)C)C(=Cc1ccc(cc1)Cl)n1ncnc1,0.6346209915059529,0.8694411001359859,-0.9438792285465116,2.213121211558417
CCOC(=O)Cn1c(=O)sc2c1c(Cl)ccc2,0.6349992836442597,1.3372138456888123,-0.9688863119326119,2.238884879221131
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.6400965134564783,1.4717648285027363,-0.5247721834507965,1.8049652103637532
Fc1ccc(cc1)C(=O)CCCN1CCN(CC1)c1ccccn1,0.6403477495157631,0.7461620686189487,-0.9410549159897611,2.2217504150212872
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,0.6404215502362647,0.8409745087750948,-0.6405918890212239,1.9214349894937532
CC(Cc1ccccc1)N,0.6413887750997029,1.4320213492988039,-0.9655618974522311,2.248339447651637
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,0.6438923662033795,0.9654517529015312,-0.6892998604576559,1.977084592864415
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.6458555574103314,1.500120551043568,-0.8346563819235365,2.1263674967441992
COc1cc(OC)n2c(n1)nc(n2)S(=O)(=O)Nc1c(Cl)ccc(c1Cl)C,0.6509839706983895,1.1443173332617613,-1.1349350702532397,2.4369030116500188
CCCCc1c(=O)nc([nH]c1C)NCC,0.6547377274463199,0.9228138459141033,-0.3824301798594353,1.6919056347520751
COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)N(=O)=O)N(=O)=O,0.666957588911354,-0.6343160172184156,-1.0094957722122029,2.343410950034911
CC(N(c1c(cc(cc1N(=O)=O)S(=O)(=O)N)N(=O)=O)C(C)C)C,0.6731377297339507,0.9296503667570981,-0.8218412321499564,2.1681166916178576
CCOc1cc(ccc1N(=O)=O)Oc1ccc(cc1Cl)C(F)(F)F,0.6767636121044376,1.558351987474352,-0.661734949709964,2.015262173918839
O=c1[nH]c2CCCc2c(=O)n1C1CCCCC1,0.6775528658219678,0.2978797847408851,0.2957266471994919,1.0593790844444437
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(cn2C1CC1)C(=O)O,0.6796570730409465,0.8541512434094563,,
COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC,0.6802203085896739,0.8115777853641719,-0.3741439324767504,1.734584549656098
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.6850348671649222,0.4343882750979413,-0.43894065436485263,1.809010388694697
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.687828278585414,1.0375833065542488,-0.8671664611447825,2.2428230183156104
NC(=O)c1c(Cl)cccc1Cl,0.6921740526438799,1.0332999123599014,-0.8245233629853886,2.2088714682731485
Cc1nnc(c(=O)n1N)c1ccccc1,0.7023625498290942,0.7244210611496396,-0.5188216284285125,1.923546728086701
COc1ncc(c2n1nc(n2)S(=O)(=O)Nc1c(F)cccc1F)F,0.7030931226267584,-0.143545627238422,,
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.7031599748490133,1.5534473004973242,-0.7454983177570361,2.1518182674550625
CCP(=S)(Sc1ccccc1)OCC,0.7033867979716905,1.9427021271839109,-1.5676547098561717,2.974428305799553
c1ccc(cc1)c1ccccc1,0.7154668452168071,-0.2098365950696554,-0.8381962802254308,2.269129970659045
CC(c1ccccc1)C,0.7157525348350556,-0.5123601234558565,-0.628698181750076,2.0602032514201873
Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O,0.7199720144306605,1.5913361259361893,-0.6190320513298204,2.058976080191141
ClCC#CCOC(=O)Nc1cccc(c1)Cl,0.7215925488179369,-0.24142195171199538,-0.8313467246959867,2.2745318223318605
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C,0.7225169138490426,0.6502369560120504,-0.38443352199782566,1.8294673496959108
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.7254621365865382,1.1761497473981843,-0.6962266264409261,2.1471508996140027
CN1N(C)C(CC1c1ccccc1)c1ccccc1,0.7255734698497747,0.3050966001866355,-1.0731254053348578,2.524272345034407
[O-]S(=O)(=O)NC1CCCCC1.[Na+],0.7298797506010636,-1.2528772925637603,0.3287784685247363,1.1309810326773908
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.7301439240678793,0.40281883334761076,-0.7390476650426343,2.1993355131783927
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.7311102463068073,1.2508978152709322,-0.537085147873497,1.9993056404871117
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.7320583232042959,0.29099307039793554,-0.7775472543307305,2.241663900739322
NC1CCCCC1,0.7361268213437044,0.2237441581268812,-1.4468469229315184,2.919100565618927
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,0.7369960163487529,1.846185135655471,-0.7280198433477562,2.202011876045262
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,-0.3332551960989978,1.8073010721757932
CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C,0.7376990480903072,0.5889412820108947,-0.6261838177197991,2.1015819139004135
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.7414858314852761,1.3000842641666306,-0.7466386374729486,2.229610300443501
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7423119209428177,1.0914292030286552,-0.21635825616304694,1.7009820980486823
CC1OC(C)OC(C1)OC(=O)C,0.7445904883408149,0.1441236220474085,,
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.7451774731682722,0.8800878398672254,-0.3572911741949346,1.8476461205314791
Cc1ccc(c2c1cccc2)C,0.7459095492075379,0.7623808700538108,-0.618310781457354,2.1101298798724297
CC(NC(=S)[S])CNC(=S)S[Zn],0.7491553384345367,1.7630850363724944,-0.45269874669138377,1.9510094235604574
C[n+]1ccc(cc1)c1cc[n+](cc1)C,0.7519353521886992,1.6960699357246314,-0.18561869167488299,1.6894893960522814
CC(C12CCC(O2)(C(C1)OCc1ccccc1C)C)C,0.7530297363301888,0.26229064755923226,-0.5767875759715231,2.0828470486319004
COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C,0.7540557540616013,0.8496734635012924,-0.6549399144422821,2.1630514225654847
O=C1NS(=O)(=O)c2c1cccc2,0.7608490455546921,-1.293649779215835,-0.7684579059494974,2.2901559970588816
CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2,0.7613598470671831,0.23355225509997868,-0.6786927547583762,2.2014124488927425
Nc1nc(NC2CC2)nc(n1)N,0.7693941988302954,0.535979488431033,0.08393446548528471,1.454853932175306
CC(OC(=O)Nc1cccc(c1)Cl)C,0.7705561200172225,-0.36925297501043064,-0.7314074476013489,2.272519687635794
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.7714929688189425,1.5947226210669956,-0.6879266436765188,2.2309125813144037
OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl,0.7740374102545231,1.4266525603430633,-0.8308013874987237,2.37887620800777
Cc1cccc(c1O)C,0.7781005131386942,1.3087946941073485,-0.5998666771685344,2.156067703445923
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.7845095407717351,1.8417279953479162,-0.5767214266000191,2.145740508143489
Clc1ccc(c(c1)Cl)NC(=O)C1(CC1)C(=O)O,0.7851486474026692,1.031367642488918,-0.7712520983944295,2.341549393199768
OC(=O)CCl,0.7875833074145278,0.4982973080098996,0.2604892712351553,1.3146773435939
CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C,0.789779304930482,1.4025399993727952,-0.4461259858432225,2.0256845957041865
c1cc[n+]2c(c1)c1cccc[n+]1CC2,0.7943325292589404,1.7379002714577032,-1.063583680619781,2.652248739137662
Nc1ccc(cc1)Cl,0.7966991831258804,1.1682256940684133,-0.6899835257114312,2.283381891963192
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.7982316838549605,-0.18934992433919778,-0.6676472165672312,2.264110584277152
N#Cc1ccc(cc1)C/C(=N/NC(=O)Nc1ccc(cc1)OC(F)(F)F)/c1ccc(cc1)C(F)(F)F,0.7989321638783154,0.40346887816639565,-0.367716832612467,1.9655811603690978
CO/C=C(\c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)/C(=O)OC,0.8007725675663806,0.6897954111019945,-0.38471109188665764,1.9862562270194188
CC(OC(=O)NC(C(=O)NC(c1nc2c(s1)cc(cc2)F)C)C(C)C)C,0.8013892311968334,0.18420980481719604,-1.0818468800392729,2.6846253424329394
CNC(=O)N(c1nnc(s1)C(C)(C)C)C,0.8053491686345036,0.7564658981679381,,
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.8063021145179377,1.1902114152572187,-0.31214408993861964,1.924748318974495
Clc1cccc(c1)c1ccccc1,0.8141355157542206,1.6736026866528875,-0.6738862707355723,2.3021573022440136
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.8190461672211181,0.3286512527182731,-0.6410430690421139,2.27913540348435
O=C(NS(=O)(=O)c1c(C)cccc1C(=O)O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C,0.8190838447389058,1.1940711751182476,-0.34701245140279,1.9851801408806016
OCCn1c(C)ncc1[N+](=O)[O-],0.8197374631548047,0.05729763111133231,0.441526422178795,1.1979485041308142
ClCC(=O)N(c1c(C)cccc1C)Cn1cccn1,0.8203354752713097,0.8511401782561373,-0.3984961875433455,2.039167138085965
COc1cc(ccc1OC)/C(=C/C(=O)N1CCOCC1)/c1ccc(cc1)Cl,0.8205259524081169,1.044780686600013,-0.6362176439767641,2.2772695487929977
ClCC(=O)c1ccc(cc1)NC(=O)C,0.821337322782007,-0.8730472649380243,-0.021394766747272587,1.6640694123112865
Nc1cnn(c(=O)c1Cl)c1ccccc1,0.8219332375464101,0.6070879284481314,-1.0521544337252875,2.6960209088181077
CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1,0.8234719806704912,1.6420651529995463,-0.22591255585385162,1.8728565171948341
Fc1cc2CCC(n3c2c(c1)c(=O)c(c3)C(=O)O)C,0.8245055398620906,-0.18500355649180514,,
CCO/N=C(/C1=C(O)CC(CC1=O)c1c(C)cc(cc1C)C)\CC,0.8272276407892736,1.1560388165278184,0.002854356144815773,1.6516009254337314
CCc1c(C(=O)O)c(=O)cnn1c1ccc(cc1)Cl,0.836529841084557,-0.2269863455252203,-0.7740869674601929,2.447146649629307
[S-]C(=S)NCCNC(=S)[S-].[Zn+2],0.8365835965149295,1.3505969838253369,-0.02628639466176641,1.6994535876916255
CCSC(=O)N1CCCCCC1,0.8416221237697221,1.5367491723403042,-0.9131250223266305,2.5963692698660745
CCOC(=O)CN(c1c(CC)cccc1CC)C(=O)CCl,0.8424088201066353,0.794903952421516,-0.5285597830937447,2.2133774233070156
COC(=O)CC(c1ccc(cc1)Cl)NC(=O)C(C(C)C)NC(=O)OC(C)C,0.8425212176154676,-0.39915433395821653,-0.5466423914231414,2.2316848266540767
CCc1ccccc1,0.8464681039663611,-0.5112953603900519,-0.5369234981947737,2.229859706127496
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.8477228965881815,0.6335399283045177,-1.233205005582375,2.928650798758738
CO/N=C(\c1ccccc1CO/N=C(/c1cccc(c1)C(F)(F)F)\C)/C(=O)OC,0.8523861049179615,1.138298355243177,-0.4652663527124703,2.1700385625483936
CO/C=C(\c1ccccc1COc1cccc(n1)C(F)(F)F)/C(=O)OC,0.852387639555475,0.6289117435565361,-0.36310707408748066,2.0678823531984305
CCCCCCC(c1cc(cc(c1OC(=O)/C=C\C)[N+](=O)[O-])[N+](=O)[O-])C,0.8569592709342234,0.5949126228338617,0.030698312013036855,1.68322022985541
C1CCN2C(C1)C1CCCCN1CC2,0.8599213386361952,2.528856738159874,-0.9077273528259071,2.6275700300982976
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.8611123128787815,1.4432475594325607,-0.61051454916701,2.332739174924573
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8702298910796371,0.8929820522371902,-0.09304344494486716,1.8335032271041414
CCNC(=O)NC(=O)C(=NOC)C#N,0.8708047366662293,0.8156209193414036,,
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.8726660543278424,1.1227611514363303,-0.5272961710188779,2.2726282796745627
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8732917985522817,0.8951787961648487,-0.5368398725848524,2.283423469689416
C#CCOC(c1ccc(cc1)Cl)C(=O)NCCc1ccc(c(c1)OC)OCC#C,0.8738489730068835,1.4329265583997897,-0.5331293885953112,2.280827334609078
Clc1nc(nc(n1)Cl)Nc1ccccc1Cl,0.8764954122828935,2.379457960150401,-0.5799890905980501,2.332979915163837
COC(CCCC(C/C=C/C(=C/C(=O)OC(C)C)/C)C)(C)C,0.8777145731450631,0.0940800532173745,-1.1018369440939548,2.8572660903840807
CCN(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)CC(=C)C,0.8816568414532028,1.4258760926640153,-0.20036662941411187,1.9636803123205175
COc1c(OC)cc(c(c1OC)C(=O)c1c(OC)ccc(c1C)Br)C,0.8846997963322012,0.19703481698704578,-0.9986321477059663,2.7680317403703687
CCCN(c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-])CCC,0.8871702955058599,1.1883104891669372,-0.5658727284251323,2.340213319436852
Cl/C=C/CO/N=C(\C1=C(O)CC(CC1=O)CC(SCC)C)/CC,0.8878676116273376,0.6216929651431873,0.21565216042670143,1.5600830628279738
CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C,0.8885928157523912,0.596057844345424,-0.5273562903981881,2.3045419219029704
COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl,0.8906706663719838,0.9231048061339493,-0.6188001995703133,2.4001415323142807
CC(C1C2CCC1c1c2cccc1NC(=O)c1cn(nc1C(F)F)C)C,0.8922701803662314,1.8152234217491505,-0.4751605804623844,2.259700941194847
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8924788387617655,1.7930123052435918,-0.2693860692392196,2.0543437467627506
Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl,0.892857508310362,1.425436324184721,-1.3499492824728114,3.1356642990935355
O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F,0.8944588262104293,1.1194783296682078,-0.5674558429007149,2.3563734953215736
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(cc1)OC(F)(F)F,0.8964685871067388,1.6278800180616648,-0.5453019592045758,2.3382391334180532
CCOC(=O)C1OC1(C)c1ccccc1,0.8975731381836943,0.0713276803117519,-0.5505353150920066,2.345681591459395
O=N(=O)c1ccc(c(c1)N(=O)=O)C,0.9084258103985192,0.7289022077868816,-0.6963418704648006,2.513193491261839
CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C,0.9190382854162179,1.8330669051288462,-0.46067272285561434,2.2987492936880503
[O-][N+](=O)c1cc(C(=O)N)c(c(c1)[N+](=O)[O-])C,0.9196533506499568,1.5566118285721733,-0.4613930774442355,2.300699778744149
CNC1=C(c2cccc(c2)C(F)(F)F)C(=O)C(O1)c1ccccc1,0.9214240208215646,1.2580215857840296,-0.4034465842041238,2.246294625847253
NC(=N)NCCCCCCCCNC(=N)N,0.9241671618228562,1.0914077611524307,-0.49378221065511374,2.342116534300826
Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl,0.9265719579237157,2.992124256232415,-0.6198036037309589,2.4729475195783905
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.9298599322186996,0.6990959232648295,-0.3500106394466054,2.2097305038840043
[O-][N+](=O)/N=C\1/N(Cc2cnc(s2)Cl)COCN1C,0.9316205080515674,0.2746274885785479,,
[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-],0.9336992182757498,1.2044119266519366,-0.45371572492685086,2.3211141614783504
CC1=CC(=O)CC(C1)(C)C,0.9463224987030533,-0.1123368357453173,-0.3738925545454225,2.266537551951529
COCC(N(c1c(C)csc1C)C(=O)CCl)C,0.9467552418054712,1.7416261510318811,-0.31230457016604185,2.205815053776984
N#Cc1c(N)nc(nc1N)NC1CC1,0.9479124048622826,0.9368168120324242,-0.14646068977728566,2.0422854995018507
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.9488898213724778,1.0174100489993485,-0.44539872711123374,2.343178369856189
CCCn1c(OCCC)nc2c(c1=O)cc(cc2)I,0.9491960557679333,1.4915914964033394,,
Fc1ccc(c(c1)F)NC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F,0.9508332805389155,0.5180846348916255,-0.1698048779709147,2.0714714390487456
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(cc1Cl)OC(C(C(F)(F)F)F)(F)F,0.9535084124036083,1.3989182722159768,-0.07171288949924814,1.9787297143064646
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.9558197814199825,0.7455486046549836,-0.4471820517441638,2.3588216145841288
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.9577870421601747,1.16083631708535,-0.4298724900772367,2.3454465743975863
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.9585690187661738,0.6934790190863317,-0.2710575471001283,2.188195584632476
CCCCSP(=O)(SCCCC)SCCCC,0.9598795923213471,2.4007284258395325,-0.26867701906912755,2.188436203711822
Clc1ccccc1,0.9660288678515165,-0.027797943350299427,-0.5872241524787511,2.5192818881817844
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.9671056397976326,0.6687866205177715,-0.40803251586934974,2.342243795464615
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.9674073831622784,1.0760827768868946,-0.3478358770055082,2.282650643330065
CO/N=C(\c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)/C1=NOCCO1,0.972387486775809,0.4039750104769187,-0.3578233064901307,2.3025982800417486
COc1cc(Cl)c(cc1Cl)OC,0.9735762585003136,0.21917163032699746,-0.5893800576278252,2.5365325746284526
CN(C(=O)Nc1ccc(cc1)Cl)C,0.9764117386542558,0.2011767757795997,-0.4729284822965548,2.4257519596050665
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.9773587451924517,1.1806206011079126,-0.4719161584692675,2.426633648854171
COc1cc(OC)n2c(n1)nc(n2)NS(=O)(=O)c1c(OC)nccc1C(F)(F)F,0.9821985753638676,-0.3621619134969115,-0.2074131759803095,2.1718103267080444
CNP(=O)(Oc1ccc(cc1Cl)C(C)(C)C)OC,0.9841833049205875,1.8628991954208771,-0.5429639303346232,2.5113305401757984
Fc1ccc(cc1)NC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F,0.9867514078387833,1.4927514860812132,-0.19740625576054338,2.17090907143811
S=C1NCCN1,0.9924819616771889,2.611330536023378,0.12571253171714936,1.8592513916372284
Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1,0.9945423954887318,0.8145428425980741,-0.4581102699008439,2.4471950608783075
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.0008228742166314,1.147770930510307,-0.7406145351411051,2.742260283574368
[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C,1.0023692235754507,2.0552459785864565,-0.35330974569746254,2.358048192848364
CCO/N=C(\C1=C(O)CC(CC1=O)C1CCCSC1)/CCC,1.0064160825837503,1.3858391057784551,,
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0064749856530153,1.0248666645919495,-0.5791952793027444,2.592145250608775
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0072882035751238,1.0730045445647032,-0.5138624901644742,2.5284388973147216
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.0080447657326268,1.1715755542485882,-0.3186432451333958,2.334732776598649
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1,1.0104799068147658,1.9272355789492495,-0.11838685107081592,2.139346664700348
CCOP(=S)(Oc1ccccc1C(=O)OC(C)C)NC(C)C,1.016476219632449,2.839351425563838,-0.7452260594519833,2.7781784987168816
S=C1NCCNC(=S)S[Mn+2]S1,1.0166290706103787,0.9643301653483193,0.21618108169481176,1.8170770595259456
N#Cc1c[nH]cc1c1cccc(c1Cl)Cl,1.017229582833044,0.2957207588154646,-0.4778925144420809,2.5123516801081687
COCC(=O)Nc1cc(ccc1NC(=NC(=O)OC)NC(=O)OC)Sc1ccccc1,1.0207286402122016,1.0477404634091794,-0.23831888519292987,2.279776165617333
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.023023000537068,1.4662426584017179,-0.47640437763400456,2.5224503787081405
CN(C(CN1c2ccccc2Sc2c1cccc2)C)C,1.0247455506715388,1.2338475101405761,-0.6896572279480377,2.7391483292911154
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.033133790856138,1.0360328271872385,-0.41538224178459693,2.481649823496873
Cc1cc(N)c(cc1C)C,1.0345606746326843,0.3316606839304537,-0.4173383779865747,2.486459727251943
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.03536737560687,1.5762300113736614,-0.47945931925857366,2.5501940704723136
Clc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)Cl,1.036280715235141,2.083735603129189,-0.4611007368580684,2.5336621673283504
C#CC(NC(=O)c1cc(Cl)cc(c1)Cl)(C)C,1.0369200065429438,0.780075086811172,-0.5625070747738452,2.6363470878597326
NC(=N)NCCCCCCCCCCCCOC(=O)C,1.0370871898160412,0.9931062920520995,-0.5378128200125323,2.6119871996446147
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])Cc1c(F)cccc1Cl,1.0431202929376446,0.926061809364747,-0.2199832322699684,2.3062238181452575
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,1.0468645368022593,0.2760684247270624,-1.2639632681552375,3.357692341759756
Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,1.0481235502262862,2.080976620995296,-0.35121370921684814,2.447460809669421
CNC(=O)Oc1cccc2c1OC(O2)(C)C,1.0485427588638416,2.4456562348692845,-0.432232123379902,2.5293176411075855
OC1(Cn2ncnc2)/C(=C/c2ccc(cc2)Cl)/CCC1(C)C,1.0487439777006224,0.19339272766191082,-0.18925875484715649,2.2867467102484014
CCN(C(=O)SCC)C1CCCCC1,1.0497748812953998,1.8560488835760365,-0.22011831207151777,2.3196680746623173
CCc1cc(C)cc(c1c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2)CC,1.0562407273398338,0.6026162443427237,0.6727574830039537,1.439723971675714
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.0582620787995016,1.1649961134920308,-0.3250030218532529,2.4415271794522564
OC(=O)COc1ccc(cc1C)Cl,1.0599237713341467,1.3619681642499644,-0.46509624059445986,2.5849437832627533
CC1OC(C)OC(OC(O1)C)C,1.0603909026446057,0.6025814576486522,,
ClC(C(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl)Cl,1.0603909026446057,1.4152669128460449,,
C#CCN1C(=O)COc2c1cc(c(c2)F)N1C(=O)C2=C(C1=O)CCCC2,1.0603909026446057,1.2941362877160807,,
ClC=C,1.0603909026446057,1.6819157859967353,,
ClC(=C)Cl,1.0603909026446057,0.8404027320125915,,
O=c1nc(N(C)C)n(c(=O)n1C1CCCCC1)C,1.0603909026446057,0.7029620906206402,,
OC1CN(C(=O)N1c1nnc(s1)C(C)(C)C)C,1.0603909026446057,0.7098095160296959,,
CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC,1.0603909026446057,0.9574638632778565,,
OC(=O)C=CC(=O)O,1.0603909026446057,-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,1.0603909026446057,1.539447927138442,,
CNC(=N[N](=O)[O])NCC1COCC1,1.0603909026446057,-0.6902669794624975,,
Oc1ccc(nn1)O,1.0603909026446057,-0.6494127520818966,,
CCNC(=O)NC(=O)/C(=N\OC)/C#N,1.0603909026446057,0.8708047366662293,,
Oc1noc(c1)C,1.0603909026446057,0.0003866941933463142,,
CSc1nnc(c(=O)n1N)C(C)(C)C,1.0603909026446057,1.1726371897097654,,
ClCCP(=O)(O)O,1.0603909026446057,0.01317015194810528,,
CON=C(c1ccc(cc1Cl)Cl)Cc1cccnc1,1.0617350309516702,0.816844084565987,-0.4121981665634291,2.5356682284667693
c1scc(n1)c1nc2c([nH]1)cccc2,1.065601866415239,1.4146553780626454,-0.5872879219216367,2.7184916547521145
CN1CCC(CC1)C1CCN(CC1)C,1.0687404938076295,1.8027121763991545,-0.16579818925700196,2.3032791768722607
CNC(=O)Oc1cccc2c1OC(C2)(C)C,1.073306893854957,2.276700340769475,-0.45127753037765217,2.5978913180875662
CNc1cnn(c(=O)c1Cl)c1cccc(c1)C(F)(F)F,1.0739824574616812,0.9910514773227314,-0.23868289826821298,2.3866478131915754
Oc1ccc(cc1Cl)C(C)(C)C,1.0757111769977645,-0.06807448990764815,-0.24031790506171768,2.3917402590572467
Cc1ccc2c(c1)nc1c(n2)sc(=O)s1,1.076284274170642,1.4947007586050614,0.20727786443634166,1.9452906839049424
COC(=O)Nc1nc2c([nH]1)cccc2,1.077298895544569,0.14495892528589976,-0.5360495056543195,2.6906472967434576
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,1.0835751210766167,0.3629004385826259,-0.3739784902295844,2.541128732382818
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,1.0884141815095705,0.6903704997330997,-0.35845926872566425,2.535287631744805
O=C(Nc1cnns1)Nc1ccccc1,1.0888290979390944,0.8657910070679165,-0.1988113008487804,2.376469496726969
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0979087409439257,0.34459526699145665,-0.37650059800462166,2.572318079892473
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,1.0982106052850755,0.48674243602099465,0.13044510436048762,2.0659761062096633
NC(=O)c1cnccn1,1.1003053089283485,-0.806776718728446,,
N#C/N=C\1/SCCN1Cc1ccc(nc1)Cl,1.1038676875987739,2.0047071116780755,-0.39133343956011046,2.599068814757658
CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC,1.104942137754257,0.8328895214033427,-0.18195511092318384,2.391839386431698
COC(=O)Nc1cccc(c1)OC(=O)Nc1cccc(c1)C,1.1068769649743173,1.0796261914480385,-0.38290944677870087,2.5966633767273355
COCCN(c1c(C)cccc1C)C(=O)CCl,1.1077670126849717,0.21190236661970266,-0.07232760106353764,2.287861626433481
CCOC(=O)C=C,1.1084755050194912,-0.39394353931557446,-0.9250275887813564,3.141978598820339
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1097878427420487,1.4910530201781254,-0.2590533432229971,2.4786290287070942
Fc1ccc(c(c1)c1ccc(c(c1)Cl)Cl)NC(=O)c1cn(nc1C(F)F)C,1.1102996757173107,1.4555533513757934,-0.21071288028019586,2.4313122317148173
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.114617117777913,1.4073569873961393,-0.42826014763238907,2.657494383188215
CCC(C(=O)NCc1ccccc1)Oc1ccc(c(c1)C(F)(F)F)F,1.1165346884074647,1.302657301989526,0.0178530057384223,2.215216371076507
CON(C(=O)Nc1ccc(cc1)Cl)C,1.1191977475451924,2.0307005985741227,-0.33355726611013425,2.571952761200519
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl,1.120545438989775,1.9105187973125632,-0.48235315201494045,2.7234440299944906
OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl,1.1215457582209698,1.3763449924968219,-0.2244382221473855,2.467529738589325
CN(C(=S)S[Zn]SC(=S)N(C)C)C,1.1283692668018102,1.7295132231018862,0.14862241592624814,2.108116117677372
ClCC=CCl,1.1295604962695454,1.3376388791974851,,
CCCCc1c(C)nc(nc1OS(=O)(=O)N(C)C)NCC,1.1346613325308754,0.30713546264273256,0.31630894596595416,1.9530137190957966
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.1362058957942658,1.204123085861569,-0.3257777756292841,2.5981895672178155
CCNc1nc(NC(C)C)nc(n1)Cl,1.142194197522545,1.1473611962004826,0.3578702650017843,1.9265181300433056
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.1454636700141059,1.9104702234118585,-0.1509419017150262,2.441869241743238
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,1.1456074111174412,0.5864152712755908,0.557888344231481,1.7333264780034014
ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl,1.1507452417555708,2.0980543258392204,-0.3297168429418458,2.631207326452987
CCCN(C(=O)SCc1ccccc1)CCC,1.1542719937238362,2.03861687869583,-0.054757501746147685,2.36330148919382
CCOC(=O)OC1=C(C(=O)NC21CCC(CC2)OC)c1cc(C)ccc1C,1.156809484890616,0.29576366269121235,,
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.1589690243559936,1.5913530743442346,-0.31935267313307913,2.6372907218450665
O=C(C1C(C1(C)C)C=C(C)C)OCN1C(=O)C2=C(C1=O)CCCC2,1.1590727499560831,0.12242134816022694,0.40005414331014544,1.9180913566020208
O=C(CC(C)(C)C)OC1=C(C(=O)OC21CCCC2)c1c(C)cc(cc1C)C,1.16414776594089,1.3829378013271083,0.341841834811758,1.9864536970700222
[O-][N+](=O)/N=C/1\NCCN1Cc1ccc(nc1)Cl,1.1661182621596473,1.0114633380715627,-0.47470189540466246,2.806938419723957
CNC(=O)Oc1cccc2c1cccc2,1.166406482069334,0.5255214895917043,-0.40588685003903646,2.7386998141777044
N#Cc1c(Cl)cccc1Cl,1.1681529772828254,1.7840159290380728,-0.4458851198073164,2.7821910743729674
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,1.1703968169093522,0.6579046622102105,0.18436520572028836,2.156428428098416
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.176235990485643,1.4554305260698461,-0.41363650425581344,2.7661084852270994
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.1852933613484566,2.170818490231342,-0.3469771724929591,2.7175638951898726
Cn1cc(c2cccc(c2)C(F)(F)F)c(=O)c(c1)c1ccccc1,1.186754671766033,1.062701827638619,-0.340715862148262,2.714225205680328
CNC(=O)O/N=C(\SC)/C,1.1868231578402533,0.9267583523880014,-0.16644033035351313,2.5400866460340197
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.18861300125886,1.5893745854018753,-0.14282193098214124,2.5200479334998613
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,1.1907656181881219,0.8165675546114508,-0.3069849188016238,2.688516155177868
Clc1cc(Cl)cc(c1)C1(CO1)CC(Cl)(Cl)Cl,1.192124701548121,1.0286081692924771,-0.34033792133996865,2.7245873244362104
Cn1nc(c(c1)C(=O)Nc1cccc2c1C1CCC2C1=C(Cl)Cl)C(F)F,1.1930892278488825,1.1201303088977508,-0.12079851345093973,2.5069769691487047
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F,1.2022926551405146,0.3390107151296022,-0.002406381861536744,2.406991692142566
CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C,1.2039666588153148,1.4462747066967268,-0.288828094573629,2.6967614122042587
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.2046361623555666,1.1310207139253916,-0.3088867458714373,2.7181590705825704
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.2053308219971575,1.1745924772260374,-0.06423941743315797,2.474901061427473
NC(=NCCCCCCCCNCCCCCCCCN=C(N)N)N,1.208462124243216,1.2721660588211523,0.4146105622285464,2.0023136862578856
Clc1ccc(cc1)Cl,1.2104980710175128,-0.3098004456017336,-0.25399749573140196,2.674993637766428
CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O,1.2124408828178797,1.825126471112583,-0.13149312894087783,2.556374894576637
CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC,1.2127218425742696,2.3796869305976593,-0.41359007539212556,2.839033760540665
COc1ccc(cc1)C(C(Cl)(Cl)Cl)c1ccc(cc1)OC,1.2143264256321604,0.4417235394286475,-0.256086031923481,2.684738883187802
COC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1Cl)Cl)C,1.2164687128278453,3.2319615946008633,-0.06939862944457853,2.502336055100269
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.2209335716923206,1.112916569666931,-0.26867051249340745,2.7105376558780487
O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C,1.2234245284367111,1.863247733673337,0.08959237681974308,2.357256680053679
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.226146871709736,1.286098038116031,-0.2280477560988079,2.6803414995182795
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.2268806295109653,1.411773125869789,-0.030715391519453572,2.4844766505413842
FC(c1ccc(cc1)C=CC(=NN=C1NCC(CN1)(C)C)C=Cc1ccc(cc1)C(F)(F)F)(F)F,1.2273302532951382,1.9951629390616903,-0.2506509026840027,2.7053114092742794
N#CC(c1cc(C)c(cc1Cl)NC(=O)c1cc(I)cc(c1O)I)c1ccc(cc1)Cl,1.2283482429149664,1.8215698600522623,-0.03666322631325758,2.4933597121431905
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,1.2290507257354533,2.170831362029858,-0.22422237199926442,2.682323823470171
Clc1ccc2c(c1)[n+]([O-])nc(n2)n1cncc1,1.2291901315993157,3.6948421712135144,-0.15997023365117635,2.618350496849808
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.2298300091856207,1.07620159602088,-0.3194007903166691,2.7790608086879107
O=C1N(OCC1(C)C)Cc1ccccc1Cl,1.2314375546243888,0.7134465170165842,-0.0513171761152027,2.51419228536398
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,1.2370903415520202,0.1399076639183564,-0.24467857494711098,2.7188592580511513
CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1,1.2396821599607761,1.2735988378970775,-0.09771992889240089,2.577084248813953
N#CC(c1c(Cl)ccc(c1Cl)n1ncc(=O)[nH]c1=O)c1ccc(cc1)Cl,1.239913550620578,1.341365706712129,-0.1769997968060939,2.65682689804725
S=c1sc2c([nH]1)cccc2,1.241941719023271,-0.6516946592276465,-0.4147154227732599,2.898598860819802
Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C,1.2425769142435261,2.4811177240761255,0.05509218786588255,2.4300616406211697
CN1CN(C)CSC1=S,1.2526917940764726,1.4859838195993507,0.3038074125415945,2.2015761756113505
Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl,1.2534391854541083,0.585645126657133,-0.02279802508571116,2.5296763959939277
N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C,1.2534814274147936,1.8155357106530094,-0.051304673463199224,2.5582675282927863
CC(N1/C(=N/C(C)(C)C)/SCN(C1=O)c1ccccc1)C,1.2561201913927822,1.5306788154847526,0.46564188824337716,2.046598494542187
O=C(N/C(=N\OCC1CC1)/c1c(F)c(F)ccc1C(F)(F)F)Cc1ccccc1,1.2572608583508138,1.2728492955894033,0.09727255662838741,2.41724916007324
O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F,1.2586138834288965,1.5695540488911521,0.36065679205942747,2.1565709747983655
OC(=O)C(Oc1cccc(c1)Cl)C,1.2667566471706475,0.30236968685337956,-0.14437475370829822,2.677888048049593
[O-][N+](=O)NC1=NCCN1Cc1ccc(nc1)Cl,1.2669037475500735,1.1772175409292547,-0.37140982031399616,2.905217315414143
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,1.2705066793099293,1.895001050700366,0.10262502170931742,2.438388336910541
CNC(=O)ON=CC(SC)(C)C,1.270698703285797,3.279352906359489,0.20601115223105637,2.3353862543405377
CC(N(c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O)C(C)C)C,1.2711402776097207,0.22438227140350767,-0.4184416764204959,2.960722231639937
CCOP(=O)O,1.275932427807401,-0.5604685709801248,-0.3587291878659704,2.9105940434807724
CNC(=O)Oc1cccc(c1)N=CN(C)C,1.2769773199475736,1.2479822997809782,-0.3162983569678324,2.8702529968629795
CON(C(=O)Nc1ccc(cc1)Br)C,1.2828805350763615,1.5797464954135645,0.03377895696827049,2.531982113184452
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.2878027595846964,0.835290336460121,-0.17127635159471688,2.74688187076411
Clc1cc(cnc1CCNC(=O)c1ccccc1C(F)(F)F)C(F)(F)F,1.2881901304953634,1.820333331309502,-0.0999194781704027,2.6762997391611294
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.2892044718739533,1.7008851163994632,-0.3394061936384898,2.9178151373863965
COCc1c(F)c(F)c(c(c1F)F)COC(=O)C1C(C1(C)C)/C=C/C,1.2913566089590456,0.9758017677931314,0.3730061952194593,2.2097070226986317
CN(C(=S)SSC(=S)N(C)C)C,1.2920033130444633,1.418984621598617,0.030869646771593873,2.5531369793173324
CCOC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O,1.295054957348532,1.2473140302104877,-0.18237164921268123,2.772481563909745
CNC(=O)Oc1cc(C)cc(c1C)C,1.2986233990242528,0.5137821153320272,-0.02477596621891376,2.6220227642674194
Cc1cc(C)nc(n1)Nc1ccccc1,1.3000514250574298,-0.04497070529276922,-0.25177617929637197,2.8518790294112315
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.304204996944677,1.723342922261923,-0.27895158923407704,2.8873615831234307
Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F,1.3096540144570115,2.0392344018800066,-0.11715820893718099,2.7364662378512037
CS/C(=N/OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/C,1.3231311905432024,1.549581519063189,-0.0681330710275112,2.7143954521139158
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,1.325219774458019,2.4732602189766197,-0.3609209332541219,3.0113604821701596
Cn1nc(c(c1)C(=O)Nc1ccccc1C1CC1C1CC1)C(F)F,1.3256523921415504,0.6942188487450178,-0.07952235418492326,2.7308271384680243
CCCN(C(=O)SCC)CCC,1.3306464685558497,1.1011057762548884,-0.30009277963427583,2.9613857167459754
CCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC(=C)C,1.3308816013427207,1.276895587301321,0.08449254771949133,2.5772706549659503
ClC(=CCOc1cc(Cl)c(c(c1)Cl)OCCCOc1ccc(cn1)C(F)(F)F)Cl,1.3357198757646271,1.458183705956146,0.015867071837966096,2.6555726796912884
CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C,1.3381455146273582,1.4631725933182014,0.4302764993775525,2.246014529877164
c1coc(c1)c1nc2c([nH]1)cccc2,1.3411055422632645,0.9035418882825467,0.01703160920850566,2.6651794753180233
CCOP(=O)(O/C(=C/Cl)/c1ccc(cc1Cl)Cl)OCC,1.3427782933805361,2.3796869305976593,-0.27515467137986405,2.960711258140936
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.3467335086629675,0.8935371162038789,-0.023556324232473447,2.7170233415584084
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,1.3477483549444707,0.7637598179628551,-0.0045432958632560805,2.7000400057521974
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.353272471924456,1.345446042594121,0.030644432153447143,2.675900511695465
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,1.3540276193412293,0.3241850105488455,-0.1798501857015491,2.887905424384008
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.355668844623926,1.530737774822598,-0.14302140092588145,2.8543590901737335
O=C(Nc1ccnc(c1)Cl)Nc1ccccc1,1.360108680482254,0.4254131908061819,-0.0001378997033452123,2.720355260667853
ClCC(=O)N(c1ccccc1)C(C)C,1.365528283593933,0.9639702693434566,0.08773592951015408,2.643320637677712
OC(=O)COc1ccc(cc1Cl)Cl,1.3686341955895063,0.5107352376159197,-0.05141215440527214,2.7886805455842847
CCOc1cc(ccc1C1COC(=N1)c1c(F)cccc1F)C(C)(C)C,1.3716452933011667,0.28374617410396336,0.2651396939803834,2.47815089262195
OC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.3721602379060804,1.550259406220714,0.039645666119423995,2.7046748096927367
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.372286996881214,1.386909067965439,,
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.3741906690984562,1.5468761176844468,-0.042615160709939204,2.7909964989068516
Nc1n[nH]cn1,1.3762353166042687,1.3762353166042687,,
Nc1ncn[nH]1,1.3762353166042687,1.3762353166042687,,
Clc1ccc(cc1)S(=O)(=O)c1cc(Cl)c(cc1Cl)Cl,1.379917002340112,0.18978765094763042,-0.1515494265041497,2.9113834311843734
CNC(=S)S,1.382295477646131,1.3967148564744987,0.4189089121287497,2.345682043163512
CNC(=O)Oc1cccc(c1)/N=C/N(C)C,1.3838684962092982,1.2841971462426878,-0.264229596031341,3.0319665884499374
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.386523448128055,1.9591604053146598,0.3235757162832853,2.449471179972825
CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C,1.3899382463752885,1.5453990229022387,0.2770294160395004,2.5028470767110766
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.3922610422638648,1.2267915364902278,0.1594407591815783,2.6250813253461516
[S]C(=S)NCCNC(=S)S[Mn],1.3935565650392694,0.597669823868334,0.7607612014055313,2.0263519286730074
Clc1ccccc1CC(C1(Cl)CC1)(Cn1nc[nH]c1=S)O,1.3951965968844653,0.24986813023130466,0.24771582189044672,2.542677371878484
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.4127230737371232,2.3457079184197034,0.15827057927694943,2.667175568197297
CNC(=O)Oc1ccccc1OC(C)C,1.4158497040223983,0.6305406884193396,-0.3121720110098958,3.143871419054692
CCSC(=O)N(CC(C)C)CC(C)C,1.4179792374641182,0.33720440522271905,0.32759793938470616,2.50836053554353
CN(/C=N/c1ccc(cc1C)C)/C=N/c1ccc(cc1C)C,1.4180272609535562,1.4674749278877894,0.4624960034063431,2.3735585185007695
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.4182856414969316,1.8250684064715574,0.2319662491073513,2.6046050338865117
CCOC(=O)C(OC(=O)c1cc(ccc1N(=O)=O)Oc1cc(ccc1Cl)C(F)(F)F)C,1.4225592929529958,0.9654517529015312,-0.012239705830195069,2.857358291736187
COC(=O)c1cccc(c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(n1)N(C)C)C,1.424929860715993,1.2066217621691122,0.05379297772117897,2.7960667437108073
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.4342758436776817,2.309954619710552,0.24775070988304715,2.6208009774723164
N#C/N=C(/N(Cc1ccc(nc1)Cl)C)\C,1.4541626099018756,1.1046327112266383,0.525661463481545,2.382663756322206
CN(C(=S)[S-])C.CN(C(=S)[S-])C.CN(C(=S)[S-])C.[Fe+3],1.4789245196065743,0.5227050622218726,0.46682957753710164,2.4910194616760473
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.4794234345782487,1.280188271227964,0.2407306237496729,2.7181162454068244
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.4795014064844474,1.8510890068906436,0.6331117762336996,2.3258910367351953
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,1.4871324724134256,0.5918350597992886,-0.18797475904136185,3.162239703868213
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.492695778588503,1.4237162949891773,-0.10439180391907854,3.0897833610960848
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)Oc1ccc(cc1)C)C,1.5002044566419026,2.408089899068857,0.36501816964511025,2.6353907436386947
N#Cc1cc(Br)c(c(c1)Br)O,1.5004518554159707,1.5392524581558031,0.584912231648635,2.4159914791833064
Clc1cc(cnc1CNC(=O)c1c(Cl)cccc1Cl)C(F)(F)F,1.5071592595213847,1.0855457707987952,0.05888502443410126,2.955433494608668
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.510622044469351,1.2174242750644266,0.09409595095694545,2.9271481379817565
CCOP(=S)(Oc1nn(c(n1)Cl)C(C)C)OCC,1.510828960449742,1.3996588688637353,0.0195817533003817,3.0020761675991023
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.5142770926570992,1.13636788955756,0.06137165869970462,2.9671825266144936
COP(=O)OC,1.5178664427474622,0.04158425126817697,,
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.520429509048912,1.1449627881453102,0.16379045405890857,2.8770685640389155
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,1.527328238707251,1.4854920926979605,0.10407429195638551,2.9505821854581167
CCCC(=C1C(=O)CC(CC1=O)C1CCCSC1)NOCC,1.5312396460277276,1.0653500770992892,0.9716610963352671,2.090818195720188
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,1.534578617450158,0.2448724686893053,0.44083386669847413,2.6283233682018414
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.5394090355735308,1.549581519063189,0.4936258990903486,2.585192172056713
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.5450963787211034,1.6308806632155042,0.5002622764066729,2.589930481035534
Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl,1.54531762415464,1.7796314025521536,0.2793586771589911,2.811276571150289
Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O,1.555980038307922,1.4703900101310987,0.4166475735102815,2.695312503105563
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,1.5579864481862784,2.119602942245447,0.3478992407911754,2.7680736555813814
COC(=O)C(=CC=CC(=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C)C)C,1.5644531327417555,-0.04898530257071102,,
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.5700218538499886,0.446231021019864,0.3986032859671178,2.741440421732859
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,1.570313450756677,2.2700099715097792,0.07430179438310458,3.0663251071302495
N#Cc1cc(C)c(c(c1)C(=O)NC)NC(=O)c1cc(nn1c1ncccc1Cl)Br,1.5885013294942023,0.7471227074362395,0.3546593570618153,2.8223433019265896
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cc1F)C#N)C,1.600790005408212,2.016567677914724,0.376618407439139,2.824961603377285
COP(=O)(OC=C(Cl)Cl)OC,1.6053043967728167,2.011905013931404,0.34066104368378447,2.869947749861849
CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1,1.6244515686811853,1.3639034458432429,-0.09605635193798467,3.344959489300355
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,1.6278800180616648,-1.0215200641140327,,
CN(NC(=O)CCC(=O)O)C,1.6278800180616648,-0.48205851709131187,,
CC(=C)C(=O)O,1.6278800180616648,-0.4594980326196918,,
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,1.6291203975876314,2.086832774211438,-0.05653256173661947,3.314773356911882
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.6302100270900433,1.0712884029059895,0.1298267545303291,3.1305932996497576
Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1,1.6371453945917238,1.896880746454286,0.20495721523554433,3.0693335739479033
Cc1nn(c(c1C(=O)c1ccc(cc1S(=O)(=O)C)C(F)(F)F)O)C,1.6382800889467737,1.5590909179347823,0.165501218649309,3.1110589592442386
[O-]P(=O)OCC.[O-]P(=O)OCC.[O-]P(=O)OCC.[Al+3],1.6409181688247632,-0.5664846315071651,0.33823092004726174,2.9436054176022646
CNC(=O)ON=C(C(=O)N(C)C)SC,1.6473763105525068,1.6507613373118732,0.2162860448679116,3.078466576237102
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6495140403826296,1.971062922929322,0.4877558642945259,2.8112722164707336
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,1.6599966823876375,3.0223586898833017,0.1758667973491448,3.14412656742613
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.6643179194266682,2.2845565889047834,0.45672670312980546,2.8719091357235307
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.669385840129924,1.7450328710979002,0.005797390909041855,3.332974289350806
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.6712126176954356,2.1597809534601558,0.3910702395233612,2.95135499586751
COP(=O)(NC(=O)C)SC,1.6953092365957303,0.7187847673886838,-0.9516500828618242,4.342268556053285
CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F,1.6960290122777488,2.003948257998995,0.29936326651896494,3.092694758036533
COP(=S)(Oc1cc(Cl)c(cc1Cl)Cl)OC,1.7085429637205707,0.8082696066371436,0.4067021283723806,3.0103837990687605
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7169642229837496,1.5497336697290072,0.3607486858355238,3.0731797601319757
Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1cnn(c1O)C,1.7339967153851132,2.004066604522654,-0.8901479403388493,4.358141371109076
CNC(=O)ON=C(SC)C,1.7365301072207215,1.0595589658676712,0.46523625509728017,3.007823959344163
CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C,1.742221023435152,1.7106563548813654,0.4466117817190427,3.0378302651512614
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,1.7448774467888812,2.1221450940410347,0.19593486973547414,3.2938200238422883
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.759752172760447,1.449984340853399,0.308552475297061,3.210951870223833
CCNc1nc(NCC)nc(n1)Cl,1.7632181672426603,1.5929887382061456,0.5102257533226495,3.016210581162671
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.7639491862512324,1.6042019938366077,0.1505187203067675,3.3773796521956974
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.767901058214392,1.7843888703871507,0.04038136337736886,3.495420753051415
COC(=O)/C=C(/OP(=O)(OC)OC)\C,1.7725785333379904,2.8064580114337825,-0.09513284137093891,3.6402899080469195
Fc1ccc(cc1)[Si](c1ccc(cc1)F)Cn1cncn1,1.7800077458098076,2.1159129945213895,0.6870634345233175,2.8729520570962976
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7807475299685103,1.2211327542550814,0.4421888114519319,3.1193062484850884
COC(=O)C1(O)c2cc(Cl)ccc2c2c1cccc2,1.8457604826759217,0.2627675885591969,0.3271786575951392,3.3643423077567043
S=C1NCCCN1,1.8587435973408064,1.34157008240595,1.0129515065485406,2.704535688133072
C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C,1.8639454640662878,1.5351529104366932,0.7354942854180064,2.992396642714569
CNC(=O)CSP(=S)(OC)OC,1.8647436303349254,2.962374330085281,0.6663337583725297,3.063153502297321
CCNc1nc(SC)nc(n1)NC(C)(C)C,1.8705881039199843,1.2065658549221894,1.0513872821336372,2.689788925706331
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.8719931905678855,1.6922125433461526,0.26035294504194884,3.483633436093822
O=C(N(C)C)Nc1ccc(c(c1)Cl)n1nc(oc1=O)C(C)(C)C,1.8745361541546286,1.187507779053734,0.6247535512645341,3.124318757044723
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)OC(F)F)C(C)C,1.8771395282919472,1.876475019057268,0.8166846368672727,2.9375944197166217
O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C,1.8813790670219723,2.849366346253572,0.40763229142519375,3.355125842618751
CCCOC/C(=N\c1ccc(cc1C(F)(F)F)Cl)/n1cncc1,1.8994166362355374,1.3926307718235211,0.3776465080943179,3.421186764376757
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.9238635587787793,1.7998885403761986,0.9399001022457241,2.9078270153118346
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,1.929151565925605,3.8661251994963206,0.6629902056059882,3.1953129262452222
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.932264756642248,1.598814644976232,0.3957643233696324,3.4687651899148637
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,1.9488199224480207,2.640031784174095,1.1080072145466913,2.78963263034935
CCCSP(=O)(SCCC)OCC,1.9547985606961888,1.997013659143215,-0.11219492220570393,4.021792043598081
CCOc1cc(nc(n1)CC)OP(=S)(OC)OC,1.9555929851830003,2.8125920975774465,0.6760067421646265,3.235179228201374
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.0077407367076434,2.3299703776416365,0.6057428278769643,3.4097386455383223
C1CCC(CC1)[Sn](n1ncnc1)(C1CCCCC1)C1CCCCC1,2.0133632572882387,2.7420815496859414,1.1103583640189478,2.9163681505575294
NC(=S)NNC(=S)N,2.0407985621259215,-0.7996024258846957,1.316970363283633,2.76462676096821
CNC(=O)C=C(OP(=O)(OC)OC)C,2.074129104319336,2.6954017736563625,0.9592076988302818,3.18905050980839
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.0768835865792745,2.67993684040502,0.5885450646602073,3.5652221084983418
CSCC(=NOC(=O)NC)C(C)(C)C,2.088007980593893,1.5609358621389502,0.7459395718880484,3.4300763892997375
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,2.0935701514533767,1.0357262236334814,0.4772969123127271,3.7098433905940262
ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC,2.1093390096555207,2.1973836067160732,0.23656583581540347,3.982112183495638
O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C,2.125190799788636,2.6230764755819704,-0.10623878237436246,4.356620381951634
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,2.140986731508027,1.8226655444942998,0.18639219037325794,4.095581272642796
CCOP(=S)(SCSC(C)(C)C)OCC,2.1440182352614907,3.5709705331517814,0.24137975659210542,4.046656713930876
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.1715495247254393,2.5625231383014864,0.7434757088191897,3.599623340631689
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,2.172425662510246,1.5738792912533845,0.9439312636192008,3.400920061401291
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,2.1815434580331385,2.9375684468373877,0.2020659285814188,4.161020987484858
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.1925367918530725,2.0557292560677216,0.8967765580362144,3.4882970256699304
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,2.2024992599301187,1.5561583389288367,1.0194986907916475,3.38549982906859
COC(=O)C=C(OP(=O)(OC)OC)C,2.2470717186030287,2.8064580114337825,0.5812762521867982,3.912867185019259
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.256718563421036,2.30671720992754,0.636497641461923,3.8769394853801487
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)[C@H](C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.2573500144045906,2.7014962455330385,0.983830594811441,3.53086943399774
CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,2.2607890198577003,2.535123128541814,0.6766553137624485,3.8449227259529524
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.261389925000212,2.574873529491226,0.8637700777135244,3.6590097722868995
CCOP(=O)(SC(CC)C)SC(CC)C,2.274908243233467,3.0598482394569304,0.24625096540036662,4.3035655210665675
CCOP(=O)(N1CCSC1=O)SC(CC)C,2.284570211955992,2.8725388374884626,1.0804188781469477,3.488721545765036
ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC,2.2864491849987356,0.7139468805215903,0.974739052968828,3.5981593170286432
O=C1CCCC(=O)C1C(=O)c1ccc(cc1Cl)S(=O)(=O)C,2.2913946824977707,1.7871861885535514,-0.35085349874423466,4.933642863739776
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.330423553663292,2.3806193392221147,0.6762323673160044,3.984614740010579
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(C(C)C)Nc1ccc(cc1Cl)C(F)(F)F,2.3397325239579154,2.303556236861001,0.9610869601946705,3.7183780877211605
CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC,2.3429361334636187,1.8436697332452026,1.9307661010261465,2.7551061659010907
CCSCCSP(=S)(OCC)OCC,2.349776223569171,3.438385878959815,0.4760942100133698,4.223458237124972
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.3764881203285557,2.1632497125104866,0.8016814120571933,3.9512948285999183
CC1C=CC=C2COC3C2(O)C(C=C(C3O)C)C(=O)OC2CC(CC=C(C1)C)OC1(C2)CCC(C(O1)C)C,2.3785380318895384,1.890691494753251,1.2719948481320027,3.485081215647074
CNC(=O)CCSCCSP(=O)(OC)OC,2.3820322549246167,2.7260038862407203,-0.5944288760490517,5.358493385898285
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,2.418738895345768,2.7553159367231137,0.8864216671683454,3.9510561235231907
Cc1nn(c(c1/C=N/OCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.4320375169628066,2.1476664224397912,0.7594819711631875,4.104593062762426
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,2.4524142559287494,1.7666484723467257,0.7272106378930265,4.177617873964472
Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C,2.4845045705184723,2.13623711914471,0.7655357932954678,4.203473347741477
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,2.501354027409459,1.730499539157225,0.9029005692425425,4.099807485576375
CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C,2.5154411659647122,1.4232556456725831,1.5023323991156983,3.528549932813726
CSc1ccc(cc1C)OP(=S)(OC)OC,2.5244749683739007,2.7913436994927525,1.2544244231987622,3.794525513549039
Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.587422569064476,2.100015437450609,1.3231263435867218,3.85171879454223
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,2.674364113781924,2.804590566004922,1.59476804453988,3.753960183023968
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,2.6767074327734397,1.9296681814287735,1.3629123315987632,3.990502533948116
CCCSP(=S)(Oc1ccc(cc1)SC)OCC,2.700054663707497,1.4477577716432979,1.177097959949158,4.223011367465836
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl,2.8296542206187136,4.562186041152654,1.59935839460501,4.059950046632418
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,2.930101302330523,2.9416499077893463,,
CCSCCSP(=O)(OC)OC,3.0743872950306823,2.8181849850005256,2.434481989422302,3.7142926006390624
ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.116078412145204,3.740818519614037,1.5794010281299269,4.6527557961604815
ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl,3.1729635404826855,3.083217020933727,1.3193718587273227,5.0265552222380485
ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl,3.2373095034705766,3.5323677092073256,1.4353164821186242,5.039302524822529
N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.3722366140918925,2.0938643699223247,1.820716779874878,4.923756448308907
ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.386715010097267,3.0473780315254384,1.960203658120761,4.813226362073774
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,3.4390553445177963,1.739337981479663,2.0537636100041934,4.8243470790314
ClC1C2(Cl)C3C4C5C1(Cl)C(C2(Cl)C5C3C1C4O1)(Cl)Cl,3.883314815195474,2.7357253846684157,2.273633647462583,5.492995982928365
ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl,4.204811338178404,2.8917394950235265,,