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SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
C[N]1(C)CCCCC1,-0.4564837711150284,-0.11839701195157529,-1.2540506461294998,0.341083103899443
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-1.488379990455892,2.2671989541029065
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.40170482112025646,0.5244304978725236,-0.20331378220709578,1.0067234244476087
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4505879438444319,0.3286512527182731,-0.9297971779981761,1.83097306568704
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.017118181671745725,1.017822653704373
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133072,1.0440453166077193,0.030671832566891544,1.103981721459723
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.5682759537448641,1.8417279953479162,-1.147303708191009,2.283855615680737
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5794383468632692,1.500120551043568,-0.47514545811233455,1.634022151838873
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5821868826277775,0.27691392283721084,-0.7583573829222893,1.9227311481778444
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.6187153955546366,1.7930123052435918,-0.9928047860685697,2.230235577177843
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6564462360302253,1.204123085861569,-0.43913369362676946,1.7520261656872202
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.6588453197521718,1.4432475594325607,0.09070098683869166,1.2269896526656519
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158988,1.0760827768868946,-1.2282790747865044,2.5722929828183023
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6953202141870661,0.29099307039793554,0.21014764733349445,1.1804927810406378
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7304363334427151,0.2448724686893053,-1.2103597498190666,2.6712324167044965
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.7378914052598666,0.4613885686555222,-0.3525496586756094,1.8283324691953426
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7555482458124941,0.6687866205177715,-0.7471139332295637,2.258210424854552
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8038710801176221,0.40281883334761076,-0.18512146439994015,1.7928636246351843
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.3786754777225548,1.301808037218262
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8868841902441673,1.253093479525902,-0.14274711591395284,1.9165154964022875
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9677351246684518,0.34459526699145665,0.04553056162186986,1.8899396877150338
OC(=O)C(Oc1ccc(cc1C)Cl)C,0.9955461440956712,1.5913530743442346,-0.28350181265456587,2.274594100845908
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0244020567794645,0.9654517529015312,0.380780533500658,1.668023580058271
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.071108200096774,1.5947226210669956,0.41141725553915964,1.7307991446543882
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.1133389866550485,2.3457079184197034,0.9437977008856246,1.2828802724244723
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.1173489675704755,1.5497336697290072,0.40109926364797166,1.8335986714929793
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.1398473897523569,1.4073569873961393,-1.0572649111176238,3.3369596906223373
CCNc1nc(NC(C)C)nc(n1)Cl,1.1587505613621794,1.1473611962004826,0.6898662262448538,1.6276348964795049
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1647860825776644,1.112916569666931,-0.6614091745601773,2.990981339715506
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1739902884363427,0.446231021019864,-0.27700060835513773,2.6249811852278233
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218474,1.2267915364902278,0.9652222962957666,1.385483780547928
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.2266643241259165,2.138294674164148,0.6614648605098293,1.7918637877420038
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.228849942742214,1.286098038116031,-0.33458629149800845,2.7922861769824365
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.2410244406637643,2.1597809534601558,0.24233011594345077,2.2397187653840778
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.2717840633302147,0.8951787961648487,-0.30034412776724717,2.8439122544276767
OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.13369906168946888,2.4470941031574744
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4575572216521004,1.5738792912533845,0.8538474401537863,2.0612670031504146
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4773270760988695,1.5561583389288367,0.8520414557358483,2.1026126964618905
CON(C(=O)Nc1ccc(cc1)Cl)C,1.5228920251829052,2.0307005985741227,0.37029166896409005,2.67549238140172
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5474775316205376,0.8323812299293085,0.9381184985173618,2.1568365647237133
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.549603437800714,1.8250684064715574,0.815566035782989,2.283640839818439
CSC(=NOC(=O)N(SN(C(=O)ON=C(SC)C)C)C)C,1.623526826109727,1.549581519063189,1.188899525933145,2.0581541262863094
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.4865084368254098,1.8544517878571432
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.834091237605563,2.309954619710552,1.3319719672734738,2.3362105079376523
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8510890068906438,1.9591604053146598,1.717736617504523,1.9844413962767646
CON(C(=O)Nc1ccc(cc1)Br)C,1.8538504780796292,1.5797464954135645,0.6141407359223952,3.0935602202368635
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.8585191232084395,1.2211327542550814,1.1591012306038144,2.5579370158130645
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.9775960252398304,1.1715755542485882,1.1236391732419282,2.8315528772377325
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.435408990943892,2.1632497125104866,1.4936115921860988,3.3772063897016853
CCSCSP(=S)(OCC)OCC,3.063482062180425,3.211485180279816,1.7060561051684917,4.420908019192358
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.238495980111839,2.30671720992754,1.3932433009904641,5.083748659233214
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