path: root/paper/data/swiss-test-predictions.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.0001361095787305931,0.018032363548935507,1,swiss-prediction
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.0002764719490734748,0.01846182647753877,1,swiss-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,0.000277363084031507,0.0038932756645553637,1,swiss-prediction
CCSCSP(=S)(OCC)OCC,0.0006144925543928096,0.0021391291181705988,1,swiss-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,0.0008728063120409454,0.008579634171466552,1,swiss-prediction
CNC(=O)CSP(=S)(OC)OC,0.001090477150926923,0.014593717469688338,1,swiss-prediction
COP(=O)(SC)N,0.0020548549621536454,0.045296304153967855,0.13333333333333333,swiss-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,0.0025868753585247565,0.008959434615561151,1,swiss-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033630532459809582,0.009462543754698434,1,swiss-prediction
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.004149211972577347,0.0209058951160662,1,swiss-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.004713372383210075,0.011073447351926287,1,swiss-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049417895576815835,0.0021000613932692083,1,swiss-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.005274306112287868,0.007657024526944333,1,swiss-prediction
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.005601648043851348,0.05500615548608445,1,swiss-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.006200913183680908,0.023258622289143393,1,swiss-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.006747899500347733,0.04843867148274346,1,swiss-prediction
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.006820319665576013,0.056463299399384,1,swiss-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.007548400798826121,0.049460296466489855,1,swiss-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105098020530036,0.022759394852161142,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.007818698763639501,0.033983552550211814,1,swiss-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.008187766847509327,0.0206066733541471,1,swiss-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.008855868434313272,0.006594681734518869,1,swiss-prediction
CCCSP(=O)(SCCC)OCC,0.010068539755671456,0.004650206638789641,1,swiss-prediction
COP(=O)(OC=C(Cl)Cl)OC,0.010408382170442241,0.0015614663384413924,0.25,swiss-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.012455788330375379,0.12778348323867558,1,swiss-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.0139433514779606,0.06131182057778638,1,swiss-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015042627044387032,0.08243149771542137,1,swiss-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.01585325164934852,0.030000496093829623,1,swiss-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01642869699075557,0.011528157789546231,1,swiss-prediction
N#Cc1c(Cl)cccc1Cl,0.016568667498017633,0.08955093048786876,1,swiss-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.0171141884323489,0.01260929482868455,1,swiss-prediction
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185416989653705,0.047109134838313686,1,swiss-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.018038670157326797,0.04008581787410763,1,swiss-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.01991156926953532,0.05287343441882649,1,swiss-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.020087610909726116,0.007637073565493268,1,swiss-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.02048398681663214,0.03862209230395829,1,swiss-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022347753176858155,0.056548471383657296,1,swiss-prediction
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.02320682656135787,0.14037755043662448,1,swiss-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025090939601491648,0.04005668682016994,1,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025427825579407606,0.12765610432548405,1,swiss-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.02574063309087087,0.08391380469075903,1,swiss-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.025750915471868897,0.015316912166292006,1,swiss-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.026997497601947272,0.1622542917276107,1,swiss-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961199362093195,0.10035495983582815,1,swiss-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207113064839383,0.017779187285422805,1,swiss-prediction
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029112705155716945,0.11119329800179159,1,swiss-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,0.03130067550140176,0.041158230988177856,1,swiss-prediction
CN1CN(C)CSC1=S,0.03266034652463028,0.05143501540726455,1,swiss-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.03316084217977319,0.07688860200812843,1,swiss-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.0341788251725187,0.07298099293681495,1,swiss-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288315455876,0.007407343935315931,1,swiss-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.03508230910777224,0.040036364983302354,1,swiss-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.03798219426521996,0.05301359850254968,1,swiss-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746408312020406,0.02071602054046363,1,swiss-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.04102878665011248,0.009149216533940489,0.1,swiss-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.042491175292669145,0.01284173174704369,1,swiss-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.045140176541360745,0.1117754163784813,1,swiss-prediction
CN(C(=S)SSC(=S)N(C)C)C,0.04783039657471141,0.052029910797683425,1,swiss-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.05161859628615915,0.04977891267988713,1,swiss-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.05350296944357954,0.019218559674619703,1,swiss-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.05375006811431045,0.21177533873169335,1,swiss-prediction
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.05522147585284508,0.07326983970840215,1,swiss-prediction
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.05566064749641608,0.027386062506459995,1,swiss-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.05706818876652619,0.07184435965438675,1,swiss-prediction
OC(=O)COc1ccc(cc1C)Cl,0.057322598023636456,0.0490521201449849,1,swiss-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.057576722828150476,0.1566266684371439,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.05953797389131243,0.018130739436787953,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.06009909138187043,0.027036059762033778,1,swiss-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.06061453423316249,0.1495196727139019,1,swiss-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.06267621846158328,0.04346838792923878,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.06288907725176857,0.2515974159735541,1,swiss-prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.06569530810416269,0.02176055906933658,1,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06690994773808298,0.058379476811434815,1,swiss-prediction
CSc1nnc(c(=O)n1N)C(C)(C)C,0.06719929397120725,0.013701160159437665,0.11538461538461539,swiss-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758613754894155,0.07121509909913679,1,swiss-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.06839527058523667,0.12674868328005046,1,swiss-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06904967382858089,0.05421753035009689,1,swiss-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.0721330354641874,0.04528624604587442,1,swiss-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.07395704796137248,0.04503577382215038,1,swiss-prediction
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.07409262028018154,0.15889707035447642,1,swiss-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.07789199862212233,0.051943767855990995,1,swiss-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.08117223892684251,0.21864734359359156,1,swiss-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827758354922366,0.020160859255457103,1,swiss-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08452667530010859,0.07342623822245768,1,swiss-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.08510674803234901,0.06552995555017291,1,swiss-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783443947180365,0.0706115065820919,1,swiss-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09170952329114665,0.07845200347176311,1,swiss-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.09203781459712614,0.048787632528698034,1,swiss-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.09583741068272783,0.058035645801953625,1,swiss-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967821447110451,0.017069971996617916,1,swiss-prediction
COP(=O)(NC(=O)C)SC,0.10236623790044716,0.0023317481611294373,1,swiss-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.11086164698737522,0.08671261321187769,1,swiss-prediction
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151045292283465,0.20342339615295477,1,swiss-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.11516531274058425,0.05500705393091043,1,swiss-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412602138191925,0.2320365574545069,1,swiss-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12855945536132327,0.029097658324682158,1,swiss-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.1367492600870436,0.5121170140168657,1,swiss-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,0.1490700414533971,0.0875690712634714,1,swiss-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14982590230152565,0.18693327527622422,1,swiss-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.15013314047110002,0.015809693317509144,1,swiss-prediction
Cc1cccc2c1n1cnnc1s2,0.1506048130761757,0.28403797861303787,1,swiss-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15174119992085178,0.11359098888992508,1,swiss-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.15338553104123837,0.06059577630169314,1,swiss-prediction
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15801925188118618,0.16887323351376893,1,swiss-prediction
c1ccc(cc1)Nc1ccccc1,0.16546268922726798,0.12245503297742702,1,swiss-prediction
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.1730416993562668,0.019936495077846474,1,swiss-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.1767866659490005,0.042629025508833636,1,swiss-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18559079091504613,0.10390334684834952,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.20017699986539617,0.13759637912715172,1,swiss-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068313193675311,0.13967461554721777,1,swiss-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666838084755125,0.09353524776797524,1,swiss-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.2198425631222415,0.07003774391915464,1,swiss-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.23417894234275483,0.05950240879470488,1,swiss-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.2408184692696632,0.12117285527596833,1,swiss-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443853488009,0.060568960163232294,1,swiss-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917417547047744,0.07855841127983834,1,swiss-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.2594374890563992,0.041544797190431366,1,swiss-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.27189561466298434,0.1870996604409719,1,swiss-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.28049546719325014,0.03674313560429932,1,swiss-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.2921073325236663,0.007932473192811151,1,swiss-prediction
CNC(=O)Oc1cccc2c1cccc2,0.2981792578159244,0.13169394021834496,1,swiss-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170568268957544,0.05844562040833024,1,swiss-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207588849423984,0.16698214361799124,1,swiss-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.3169092998307417,0.503640251987437,0.25,swiss-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935301892961466,0.23843829210981765,0.2,swiss-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802021191337764,0.06621783334677835,1,swiss-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.43361266621389954,0.11147220458900187,1,swiss-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.44926154899338216,0.16073556275027356,1,swiss-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47403843842257615,0.07983484928350948,1,swiss-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.4837900188743661,0.12938220260072822,1,swiss-prediction
Nc1nc(NC2CC2)nc(n1)N,0.5144905821145022,0.09185975434766332,1,swiss-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.5170806512852409,0.0683920470541598,0.1,swiss-prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5285529966699751,0.09081986063352195,1,swiss-prediction
O=Cc1ccco1,0.624453213155231,0.12486833177320306,0.1111111111111111,swiss-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.7245881151318344,0.19490539203138116,1,swiss-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.7681550277825105,0.2828087742644706,1,swiss-prediction
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.7817895162025876,0.30649366939843004,1,swiss-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8282972172278201,0.3802071151378962,1,swiss-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351128195663594,0.2428137170977884,1,swiss-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499546987221808,0.06899951625487367,1,swiss-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.9077984526598573,0.09329533119250691,1,swiss-prediction
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.9662594125910484,0.31288159348953604,1,swiss-prediction
ClCCP(=O)(O)O,0.9723587138566308,4.1102099979069795,0.16666666666666666,swiss-prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154252951100516,0.19454287979711238,1,swiss-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5854670852219546,0.1002087398883717,1,swiss-prediction
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605490478397496,0.14404836568635776,1,swiss-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,2.340158076742021,0.08873389182433254,1,swiss-prediction
Oc1ccccc1c1ccccc1,3.119727015073393,0.1337230195551853,1,swiss-prediction
OC(=O)CNCP(=O)(O)O,5.559726007239,0.700841565636653,0.16666666666666666,swiss-prediction