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SMILES,LOAEL_measured_median,LOAEL_predicted,Prediction_interval_low,Prediction_interval_high
CCOC(=O)c1ccccc1C(=O)OCC,-0.8025078028037981,-1.300073495267144,-1.7643541536650869,0.1593385480574906
CCCCCCCCCC[N+](CCCCCCCCCC)(C)C.[Cl-],-0.4523093558402334,0.7526160071097443,-1.1486970067003368,0.24407829501987005
C[N]1(C)CCCCC1,-0.4078951621232227,-0.11839701195157529,-1.921923802734729,1.1061334784882835
COC(=O)c1ccccc1C(=O)OC,-0.395980366966349,-1.0128372247051722,-1.931061006625142,1.1391002726924442
CCCCOC(=O)c1ccccc1C(=O)OCCCC,-0.3277659620337507,-0.3335681749239878,-2.487800303138573,1.8322683790710714
COC(=O)c1ccc(cc1)O,-0.2850870472688833,-0.9938284615355355,-1.7889481781869567,1.21877408364919
CON=C(c1ccccc1COc1ccccc1C)C(=O)OC,-0.1863320943149324,-0.07509896249967626,-1.6687835258256438,1.2961193371957789
ClCC[N+](C)(C)C,-0.1860801154641762,-0.025387799890407722,-0.6739263829103855,0.30176615198203316
CO/N=C(\c1ccccc1COc1ccccc1C)/C(=O)OC,-0.043272116542567574,-0.2291345059654671,-1.1542003318018443,1.0676560987167092
CC(OC(=O)Nc1ccccc1)C,-0.0027835595633655154,0.7909678031634652,-1.561948454694262,1.5563813355675307
ClCC[N](C)(C)C,0.03374761054485871,-0.3507905474264569,-0.28132410236409594,0.34881932345381333
COC(=O)Nc1nc2c([nH]1)cc(cc2)S(=O)c1ccccc1,0.2001824877751192,2.197760066703943,-1.3307182373789743,1.7310832129292129
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(n1)OC(F)F,0.38347464789102037,0.5244304978725236,-0.030215691760235253,0.7971649875422759
Cc1cc(C)cc(c1)C(=O)N(C(C)(C)C)NC(=O)c1ccc2c(c1C)CCCO2,0.44298913145109764,0.4343882750979413,-0.3943894517877705,1.280367714689966
Clc1ccc(cc1)Cl,0.5033454743566039,-0.3098004456017336,-0.6263877532264377,1.6330787019396455
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5268727796678758,1.500120551043568,-0.4938190744435693,1.547564633779321
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5378125188757769,1.2698758559694194,0.11482382374698508,0.9608012140045686
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5641635950559667,0.6687866205177715,-0.935415374028574,2.063742564140507
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.571120503057232,1.1902114152572187,-0.5624462365772057,1.7046872426916697
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5738607905791832,0.29099307039793554,-0.0245889206879496,1.172310501846316
CCCSc1ccc2c(c1)[nH]c(n2)NC(=O)OC,0.5744096282076099,1.1227611514363303,-0.5917366312526837,1.7405558876679035
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.5751475463326001,1.204123085861569,-0.16104928781752337,1.3113443804827236
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.6122308015623443,1.3000842641666306,-1.4232949013945055,2.647756504519194
COc1nc(nc(n1)C)NC(=O)[N-]S(=O)(=O)c1cc(I)ccc1C(=O)OC.[Na+],0.6256852292162783,1.2508978152709322,-0.46941431748010565,1.7207847759126622
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6375482224998074,0.6934790190863317,0.14937936055556394,1.1257170844440507
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.69818422275262,-0.04743064015554219,0.2984533992646649,1.0979150462405751
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7052445584030766,0.6990959232648295,-0.2945493831529916,1.7050384999591448
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.707922957773828,1.8417279953479162,-1.140692817636872,2.556538733184528
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7222236447614959,0.27691392283721084,-0.39373928624199583,1.8381865757649876
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7265391683074566,1.0440453166077193,0.21646633772142443,1.2366119988934887
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.7908991449057705,1.5893745854018753,-1.033012111668208,2.6148104014797493
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7929525459919748,1.4432475594325607,0.16909630269159237,1.4168087892923573
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.8238704600370966,1.0760827768868946,-1.5717141591389834,3.219455079213177
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8386026030513786,0.40281883334761076,-0.2551568896870394,1.9323620957897965
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.8452394137523537,1.7930123052435918,-0.5704133445801335,2.2608921720848407
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.8495361619871143,0.2448724686893053,-1.4236619673207351,3.122734291294964
CCSC(=O)N1CCCCCC1,0.8966760010606655,1.5367491723403042,-0.12183158753273038,1.9151835896540614
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9095013680771945,1.253093479525902,0.01793597911698397,1.801066757037405
C=CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.9580439931473148,1.0914292030286552,-0.24640643441358967,2.162494420708219
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9593269519958577,1.5497336697290072,0.3270519446129584,1.5916019593787571
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9833397647961664,0.36853593732630685,-0.189840653075539,2.1565201826678715
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.0040458896075388,0.34459526699145665,0.2151347036457547,1.792957075569323
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0616880045369097,1.112916569666931,-0.4610895903699117,2.584465599443731
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.0633347810421627,1.5947226210669956,0.4809632193717639,1.6457063427125616
OC(=O)COc1cc(Cl)c(cc1Cl)Cl,1.0727153354550625,1.4073569873961393,-0.44855369303024384,2.593984363940369
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.120512151949517,1.5913530743442346,-0.2487713949882142,2.489795698887248
OC(=O)COc1ccc(cc1C)Cl,1.125686290401133,1.3619681642499644,-0.22819428340111392,2.47956686420338
CNC(=O)ON=C(SC)C,1.1307383083177946,1.0595589658676712,0.4644693127362094,1.79700730389938
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.132172117673495,2.3457079184197034,0.07750238037343915,2.186841854973551
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],1.1531209179324986,0.3286512527182731,0.12181405917496968,2.1844277766900273
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,1.1594137569164724,0.4613885686555222,0.3485349019057663,1.9702926119271784
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1738059844312232,1.2267915364902278,0.3020063985190974,2.045605570343349
CNC(=O)Oc1cc(C)c(c(c1)C)C,1.1822621846267198,1.286098038116031,-0.1710231748573523,2.535547544110792
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)O)C,1.185817673781389,0.8409745087750948,-0.13976635635020696,2.511401703912985
CC(C(=O)O)Oc1cc(Cl)c(cc1Cl)Cl,1.1859403190651523,1.4910530201781254,0.37533228306083066,1.996548355069474
CCCN(C(=O)SCC)CCC,1.189073537317779,1.1011057762548884,-0.9173673341065174,3.2955144087420756
CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C,1.2183905415592224,2.170818490231342,0.4637602249081815,1.9730208582102633
CC(OC(=O)C(c1ccc(cc1)Cl)(c1ccc(cc1)Cl)O)C,1.2289080622278439,1.5762300113736614,1.1962995035553659,1.261516620900322
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.241773235813927,0.446231021019864,-0.029785091365845506,2.5133315629936996
OC(=O)C(Oc1cccc(c1)Cl)C,1.2700935935194824,0.30236968685337956,0.21211847358862035,2.328068713450344
CCNc1nc(NC(C)C)nc(n1)Cl,1.2988398346222096,1.1473611962004826,0.6391631883730443,1.958516480871375
CCSC(=O)N(CC(C)C)CC(C)C,1.3059015946869588,0.33720440522271905,0.2669331551404108,2.344870034233507
OC(=O)COc1ccc(cc1Cl)Cl,1.3132228457253756,0.5520671344078197,0.4580219001141508,2.1684237913366005
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3492644508493083,1.1715755542485882,0.4100006609960879,2.288528240702529
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3669962857587108,0.8951787961648487,0.2234758404774262,2.5105167310399956
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.3730348855122099,1.5561583389288367,0.6289470217345903,2.1171227492898295
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.39702635178543,1.5738792912533845,0.6263982746651467,2.1676544289057134
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.410534558569072,1.8250684064715574,0.6938190379040367,2.1272500792341074
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.4254546187473904,2.138294674164148,0.5636942962626837,2.2872149412320972
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.466915293527425,1.6922125433461526,0.46563733871306434,2.4681932483417857
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4722639674351332,2.1597809534601558,0.72053161669756,2.2239963181727065
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5078856849187368,0.8323812299293085,0.7780582109942299,2.2377131588432437
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.5170392450643782,1.2211327542550814,0.6188727639850882,2.415205726143668
CON(C(=O)Nc1ccc(cc1)Cl)C,1.5254925367311198,2.0307005985741227,0.3067442325901706,2.7442408408720693
O=C(C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C)OCCON=C(C)C,1.5428097494483122,1.598814644976232,0.3690843553729859,2.7165351435236387
COC(=O)Nc1nc2c([nH]1)cccc2,1.5446498917661196,0.14495892528589976,0.4442473622269525,2.6450524213052864
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.544815855341314,1.225205758260884,1.1033950901095004,1.9862366205731277
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5803564502056193,2.2845565889047834,1.018126185702696,2.1425867147085427
[S]C(=S)NCCNC(=S)S[Mn],1.5980898153536156,0.597669823868334,1.3265266418792125,1.8696529888280187
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,1.6285100898436353,2.309954619710552,0.909061982686879,2.3479581970003918
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C,1.6305580473483157,1.6042019938366077,0.6568955043189723,2.604220590377659
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6707144848465831,1.0357262236334814,0.6039971849442818,2.7374317847488845
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7256110847698114,1.182467683028378,0.7183646205617393,2.7328575489778837
CON(C(=O)Nc1ccc(cc1)Br)C,1.7353559838645514,1.5797464954135645,0.6676304305284868,2.803081537200616
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7876596295719032,1.6004820295651263,0.9969495009142936,2.578369758229513
O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.8532517508371147,1.9591604053146598,1.6238835395320574,2.082619962142172
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9314814660721966,1.8510890068906436,1.6540060704656363,2.208956861678757
CCNc1nc(NCC)nc(n1)Cl,2.05731503573624,1.5929887382061456,1.1522591169089416,2.962370954563539
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.2598509476536943,2.67993684040502,0.16317460544317175,4.356527289864217
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.4094774109929284,3.0223586898833017,1.3074109005099437,3.511543921475913
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.448284557340227,2.1632497125104866,1.290207089479298,3.6063620252011557
CCOP(=S)(Oc1ccc(cc1)N(=O)=O)OCC,2.5191669376773373,2.3806193392221147,1.6379462510007847,3.4003876243538897
CCOP(=S)(SCSC(C)(C)C)OCC,2.5774210143233094,3.5709705331517814,1.6601635866300595,3.4946784420165593
COC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,2.716714062392793,2.574873529491226,0.8451600729081084,4.588268051877478
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,2.778240115180643,2.9375684468373877,2.1251915094205005,3.4312887209407856
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,2.8676859744872543,2.804590566004922,2.282579812604683,3.4527921363698257
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,2.871759894155651,2.7553159367231137,2.26551389974309,3.4780058885682115
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.246064258981671,2.30671720992754,2.003154758799517,4.488973759163825
CCSCSP(=S)(OCC)OCC,3.3175935043721014,3.211485180279816,2.137535349661088,4.497651659083115
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