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SMILES,LOAEL_measured_median,LOAEL_predicted,Error,Dataset
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,0.6440145091827779,0.3671005863455671,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.34459526699145665,1.08729219715294,0.7426969301614832,test-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,0.9936908951508763,0.6251549578245694,test-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,1.2903965824234715,0.7383294480156518,test-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6687866205177715,0.6614835102658171,0.007303110251954403,test-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.6934790190863317,0.8402417574704084,0.14676273838407672,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6990959232648295,0.8387439163561423,0.13964799309131282,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.8323812299293085,1.4738604918495701,0.6414792619202616,test-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8951787961648487,1.2881028599130595,0.39292406374821076,test-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.0440453166077193,0.571082862420873,0.47296245418684624,test-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.112916569666931,1.1647860825776641,0.05186951291073316,test-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,1.1473611962004826,1.158750561362179,0.011389365161696308,test-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1715755542485882,1.9775960252398304,0.8060204709912422,test-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.204123085861569,0.6696281692176134,0.5344949166439557,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,1.7084151495523532,0.4872823952972718,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,1.6704801123412765,0.4452743540803925,test-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2698758559694194,0.5174704176880593,0.7524054382813601,test-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.4432475594325607,0.6588453197521718,0.7844022396803889,test-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5497336697290072,1.1173489675704753,0.43238470215853186,test-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,1.5797464954135645,1.8538504780796292,0.2741039826660647,test-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5947226210669956,1.071108200096774,0.5236144209702216,test-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,1.9059788494124326,0.30549681984730626,test-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.6922125433461526,1.397894682807939,0.2943178605382135,test-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.138294674164148,1.3629249579291256,0.7753697162350226,test-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.30671720992754,3.238495980111839,0.931778770184299,test-prediction
CCSCSP(=S)(OCC)OCC,3.211485180279816,3.063482062180425,0.14800311809939126,test-prediction
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