path: root/data/training-test-predictions.csv

SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset
OC(=O)CNCP(=O)(O)O,-0.7584883683692722,0.15438269350276548,0.9128710618720377,test-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,-0.36925297501043064,0.7676743793310599,1.1369273543414904,test-prediction
Oc1ccccc1c1ccccc1,-0.28207534976681126,-0.01976922853196994,0.2623061212348413,test-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,-0.20016624636310748,0.36611965774067295,0.5662859041037804,test-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,-0.18934992433919778,0.864443602601815,1.0537935269410128,test-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,-0.17788264326532469,0.04948619652120088,0.22736883978652556,test-prediction
ClCCP(=O)(O)O,0.01317015194810528,-0.4538112300621448,0.4669813820102501,test-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.08181233864107436,-0.16400668645347516,0.2458190250945495,test-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.13153778019143403,0.4713948052540537,0.33985702506261967,test-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.1399076639183564,1.1732646073329023,1.033356943414546,test-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.14495892528589976,1.2479525782000307,1.1029936529141309,test-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.3241850105488455,1.1751427035266429,0.8509576929777973,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,1.0781122436582589,0.7335169766668022,test-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.3475367308737387,0.49299024430549215,0.14545351343175345,test-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.3629004385826259,0.9517015670493274,0.5888011284667015,test-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.48674243602099465,1.0742882687501676,0.5875458327291729,test-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.49322784366936995,0.2893556252339079,0.20387221843546205,test-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.5107352376159197,1.380291198685192,0.8695559610692724,test-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.5124727267156218,0.5304133888983616,0.01794066218273982,test-prediction
CNC(=O)Oc1cccc2c1cccc2,0.5255214895917043,1.0605998957326694,0.5350784061409651,test-prediction
Nc1nc(NC2CC2)nc(n1)N,0.535979488431033,0.8963713144624146,0.36039182603138153,test-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.5864152712755908,1.1332331123748547,0.5468178410992639,test-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.5918350597992886,1.5721411446204123,0.9803060848211237,test-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.6305406884193396,1.3526097578976062,0.7220690694782665,test-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.6335399283045177,0.8049472914685383,0.1714073631640206,test-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.6579046622102105,1.2623269186180957,0.6044222564078852,test-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.7816580954141676,0.11287147489639615,test-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.6903704997330997,1.1017841163840243,0.4114136166509246,test-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.8648853255303647,0.17140630644403299,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.9298599322186998,0.23076400895387028,test-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.7134465170165842,1.2654783031434051,0.5520317861268209,test-prediction
COP(=O)(NC(=O)C)SC,0.7187847673886838,1.6953092365957305,0.9765244692070467,test-prediction
c1ccc(cc1)Nc1ccccc1,0.7370982373458622,0.3362725618846296,0.4008256754612326,test-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.7562924133382095,0.18579680458250042,0.5704956087557091,test-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.7637598179628551,1.4844748043669846,0.7207149864041296,test-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.8102570997584302,0.44317111566265793,0.36708598409577226,test-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.8165675546114508,1.201320491366129,0.38475293675467825,test-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.8215974362153047,0.6945716215853261,0.12702581462997853,test-prediction
Cc1cccc2c1n1cnnc1s2,0.8238389774355175,0.4728250919920115,0.351013885443506,test-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.8244012204816238,0.011977745272986173,0.8124234752086377,test-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.8640764377019816,0.3719971080469845,0.4920793296549971,test-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.8800878398672254,0.958754273278374,0.07866643341114865,test-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.8929820522371902,0.8744525928522409,0.01852945938494932,test-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,1.2936228621164283,0.4000857459125494,test-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,0.8996209062777553,0.004442110112906517,test-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,1.0174100489993485,1.2630507705754388,0.2456407215760903,test-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,1.0248666645919495,1.105063711529437,0.08019704693748753,test-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,1.0360328271872385,0.9656409574512117,0.07039186973602685,test-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,1.0375833065542488,0.705546843577878,0.3320364629763708,test-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,1.0712884029059895,1.8130058964400477,0.7417174935340582,test-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.0730045445647032,1.0366121380583353,0.03639240650636788,test-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,1.07620159602088,1.054439662809746,0.021761933211133844,test-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.1907225729885285,0.07780600332159748,test-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,1.1310207139253916,1.350436823352598,0.21941610942720646,test-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,1.522491073202985,0.3861231836454251,test-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,1.1449627881453102,1.6896755415431852,0.5447127533978751,test-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.1020428683005805,0.04531832789990209,test-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,1.147770930510307,1.1003688838005337,0.04740204670977333,test-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,1.16083631708535,0.8534938829381996,0.30734243414715035,test-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,1.1649961134920308,1.00298222521361,0.16201388827842078,test-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,0.9412142402334892,0.23036131401509896,test-prediction
CSc1nnc(c(=O)n1N)C(C)(C)C,1.1726371897097654,-1.8735472827377653,3.0461844724475307,test-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,1.1745924772260374,1.155127607771746,0.019464869454291378,test-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,1.1761497473981843,0.7430031605958236,0.43314658680236073,test-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,1.1806206011079126,0.9762169118384528,0.20440368926945973,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6810432102927948,0.5230798755687742,test-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,1.2174242750644266,1.510622044469351,0.29319776940492437,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.7362288622063442,0.5150961079512628,test-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,0.531089994976959,0.7238039703574908,test-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,1.280188271227964,1.4879183366228848,0.20773006539492078,test-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,1.2827069197448362,0.7698784228957987,0.5128284968490375,test-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,1.345446042594121,1.4210577809586775,0.07561173836455648,test-prediction
OC(=O)COc1ccc(cc1C)Cl,1.3619681642499644,0.8633533483342464,0.498614815915718,test-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,1.386909067965439,1.5084869728852761,0.12157790491983711,test-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,1.411773125869789,1.226880629510965,0.18489249635882388,test-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,1.4146553780626454,1.0399192696833746,0.37473610837927085,test-prediction
CN(C(=S)SSC(=S)N(C)C)C,1.418984621598617,1.2920033130444633,0.1269813085541538,test-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4237162949891773,1.5936719030027997,0.16995560801362242,test-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.8768102360543797,0.566437323378181,test-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.449984340853399,1.7637334994833176,0.3137491586299186,test-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,1.4554305260698461,1.2679948197425397,0.18743570632730644,test-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,1.4662426584017179,1.0518898306054483,0.4143528277962696,test-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,1.4717648285027363,0.6514777160113843,0.820287112491352,test-prediction
CN1CN(C)CSC1=S,1.4859838195993507,1.2755359293250554,0.21044789027429522,test-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,1.530737774822598,0.9477681745415893,0.5829696002810087,test-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,1.5468761176844468,1.293547169313519,0.2533289483709278,test-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.644070270575037,0.0943366008460298,test-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,1.5534473004973242,0.8043032630422119,0.7491440374551123,test-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.2491815358354676,0.33056495957809684,test-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,0.8651382453884462,0.7242363400134291,test-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,0.782126626190015,0.8125959948769805,test-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,1.6308806632155042,1.556211673873761,0.07466898934174315,test-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,1.6507613373118732,1.5099371169192068,0.1408242203926664,test-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.4943405426724623,0.19787200067369026,test-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,1.7008851163994632,1.3001211147648404,0.4007640016346228,test-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,1.723342922261923,1.4999600097770047,0.22338291248491826,test-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,1.730499539157225,2.489803579641869,0.7593040404846438,test-prediction
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,1.739337981479663,3.4390553445177963,1.6997173630381333,test-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,1.7450328710979002,1.6184046632263422,0.12662820787155793,test-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,1.7666484723467257,2.5413700771556975,0.7747216048089718,test-prediction
N#Cc1c(Cl)cccc1Cl,1.7840159290380728,1.1151264683865039,0.668889460651569,test-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,1.7843888703871507,1.6992990134958452,0.08508985689130544,test-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,1.7998885403761986,1.8252300532835894,0.02534151290739084,test-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,1.8226655444942998,1.3353184579509492,0.4873470865433507,test-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,1.9104702234118585,1.23848425005109,0.6719859733607685,test-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,1.9296681814287735,2.5012890115318505,0.571620830103077,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,1.562630009250504,0.40843291367881784,test-prediction
CCCSP(=O)(SCCC)OCC,1.997013659143215,1.954798560696189,0.04221509844702598,test-prediction
COP(=O)(OC=C(Cl)Cl)OC,2.011905013931404,1.6053043967728164,0.40660061715858764,test-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,2.0557292560677216,2.253860229839236,0.19813097377151445,test-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,2.086832774211438,1.5660889737573997,0.5207438004540381,test-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,2.119602942245447,1.5365907266689827,0.5830122155764643,test-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,2.1221450940410347,1.6500552332029335,0.4720898608381012,test-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,2.170831362029858,1.2418068298816163,0.9290245321482415,test-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,2.2700099715097792,1.5064554200249727,0.7635545514848066,test-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,2.276700340769475,1.3489399452679947,0.9277603955014802,test-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,2.5148781073340793,0.2081608974065392,test-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,2.3299703776416365,1.9924274982720558,0.3375428793695807,test-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,2.4732602189766197,1.4733094124528425,0.9999508065237772,test-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,2.5625231383014864,1.9610895165636641,0.6014336217378222,test-prediction
COP(=O)(SC)N,2.6724970059294546,0.42855597476560947,2.2439410311638452,test-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,2.7913436994927525,2.281560920619357,0.5097827788733955,test-prediction
CNC(=O)CSP(=S)(OC)OC,2.962374330085281,1.9608363803882285,1.0015379496970525,test-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,3.0598482394569304,1.7315520085651797,1.3282962308917508,test-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,3.5709705331517814,2.1682185684155204,1.402751964736261,test-prediction
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,3.8661251994963206,1.8561784986026582,2.0099467008936625,test-prediction