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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,-1.2540506461294996,0.3410831038994428
CC(OC(=O)Nc1ccccc1)C,-0.009097936702771729,0.7909678031634652,-2.268952003381956,2.2507561299764123
Clc1cc(N)c(c(n1)C(=O)O)Cl,0.17198133130954318,-0.6840010770259624,-0.13480364285591773,0.4787663054750041
COC(=O)Nc1nc2c([nH]1)cc(cc2)Sc1ccccc1,0.3894094818235073,1.3000842641666306,-0.797956750391183,1.5767757140381975
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+],0.4419532382565241,0.3286512527182731,-0.13410324032338283,1.018009716836431
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)[N+](=O)[O-])C(F)(F)F,0.44294144160350096,0.4613885686555222,-1.051008001272546,1.9368908844795478
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5174704176880593,1.2698758559694194,0.04782181860817114,0.9871190167679476
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.5554422652280658,1.5893745854018753,-1.018664512452463,2.129549042908595
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.5673267770133078,1.0440453166077193,0.08599310710730707,1.0486604469193086
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC1CC1,0.5682759537448641,1.8417279953479162,-1.012374904760441,2.148926812250169
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.5736011478664845,0.27691392283721084,-0.3936769645117293,1.5408792602446983
COc1nc(C)nc(n1)N(C(=O)NS(=O)(=O)c1ccccc1C(=O)OC)C,0.5762389131571544,1.500120551043568,-0.2686944680725718,1.4211722943868805
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccsc1C(=O)OC,0.6571508374896793,1.1902114152572187,0.4671980757070634,0.8471035992722952
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6614835102658171,0.6687866205177715,-0.614080100789186,1.9370471213208202
CCCN(c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-])CCC,0.6720069540158988,1.0760827768868946,-1.1020099433378698,2.4460238513696675
CCOc1nc(nc(n1)NC)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.6953202141870661,0.29099307039793554,0.12285844509673549,1.2677819832773967
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7284223016096832,1.4432475594325607,0.5183582233224583,0.9384863798969082
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCCl,0.7304363334427153,0.2448724686893053,-1.1475250784331081,2.6083977453185385
CCCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CC,0.796853084648671,1.7930123052435918,-0.72785495456293,2.3215611238602722
ClCC(=O)N(c1c(C)cccc1CC)COC(C)C,0.8076520704595649,0.40281883334761076,-0.3711101556131535,1.9864142965322833
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.8155096673615454,1.204123085861569,-0.15978697238487938,1.79080630710797
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.8315405085251539,0.6990959232648295,-0.25008251448050234,1.9131635315308102
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.8402417574704084,0.6934790190863317,0.31377627701211597,1.3667072379287009
CCOC(=O)COC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8868841902441673,1.253093479525902,-0.10277135991185771,1.8765397404001924
CNC(=O)ON=C(SC)C,0.9267583523880016,1.0595589658676712,0.7544373579213387,1.0990793468546647
CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C,1.0244020567794645,0.9654517529015312,0.5924683584633463,1.4563357550955827
OC(=O)C(Oc1ccc(cc1C)Cl)C,1.0547136516060283,1.5913530743442346,-0.17631317652150802,2.2857404797335645
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,1.067644022492981,0.34459526699145665,0.15707261594235233,1.9782154290436098
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.117348967570475,1.5497336697290072,0.3644893728007613,1.870208562340189
CCNc1nc(NC(C)C)nc(n1)Cl,1.158750561362179,1.1473611962004826,0.5817785310842738,1.735722591640084
CCCN(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])CCC,1.1739902884363425,0.446231021019864,-0.2238682158102845,2.571848792682969
CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl,1.1753530384218474,1.2267915364902278,0.9652222962957666,1.385483780547928
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.1838034627625664,1.112916569666931,-0.4194751857633423,2.787082111288475
OC(=O)COc1ccc(cc1Cl)Cl,1.2903965824234715,0.5520671344078197,0.09433694027599415,2.486456224570949
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C(C(Br)(Br)Br)Br,1.2926366121738129,2.3457079184197034,0.8600488542476945,1.7252243700999312
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.325697462064925,0.8951787961648487,-0.1503769558421717,2.8017718799720215
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.3454474595862016,1.1715755542485882,0.28189028506922376,2.409004634103179
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.3792626480407972,0.8323812299293085,0.7701398555861736,1.9883854404954209
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl,1.4489810762170605,1.5738792912533845,0.8277685782419199,2.070193574192201
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl,1.4773270760988693,1.5561583389288367,0.9164916147796413,2.0381625374180974
CCNc1nc(Cl)nc(n1)NC(C)(C)C,1.4857434193443673,2.1597809534601558,0.6291500483807473,2.3423367903079875
N#CC(c1ccc(cc1)Oc1ccccc1)OC(=O)C1C(C1(C)C)/C=C\C(=O)OC(C(F)(F)F)C(F)(F)F,1.5496034378007137,1.8250684064715574,0.9002193891264287,2.1989874864749988
CCNc1nc(nc(n1)Cl)NC(C#N)(C)C,1.5929887382061456,2.2845565889047834,0.9539530758856821,2.232024400526609
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.6331579105042295,2.138294674164148,0.9039915016733127,2.3623243193351464
Clc1ccc2c(c1)ncc(n2)Oc1ccc(cc1)OC(C(=O)OCC1CCCO1)C,1.6688630687536725,1.0357262236334814,0.4038576015162354,2.9338685359911096
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.6704801123412765,1.225205758260884,1.521170204249966,1.819790020432587
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.7053412847612943,1.2211327542550814,0.815720269567251,2.5949622999553377
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7312256228644531,1.182467683028378,0.9577247620768303,2.504726483652076
CON(C(=O)Nc1ccc(cc1)Br)C,1.853850478079629,1.5797464954135645,0.709147692438419,2.998553263720839
CCNc1nc(NCC)nc(n1)Cl,1.8558032695189919,1.5929887382061456,1.0420007334206187,2.669605805617365
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9059788494124328,1.6004820295651263,1.0393661655879431,2.7725915332369224
O=C(C1C(C1(C)C)/C=C(/C(F)(F)F)\Cl)OCc1c(F)c(F)c(c(c1F)F)C,1.9591604053146598,1.8510890068906436,1.8258080159285386,2.092512794700781
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)/C=C(/c1ccc(cc1)Cl)\Cl,2.2306967567590874,2.309954619710552,1.451308861557522,3.0100846519606526
COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC,2.284416857948971,2.67993684040502,0.5401652093234526,4.02866850657449
COP(=S)(Oc1ccc(cc1)N(=O)=O)OC,2.41975480473767,3.0223586898833017,0.8394855032976698,4.00002410617767
CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC,2.4354089909438916,2.1632497125104866,0.72440945859261,4.1464085232951735
CCSCSP(=S)(OCC)OCC,3.0097062381173734,3.211485180279816,1.7615847018726656,4.257827774362081
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