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SMILES,LOAEL,Origin
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.6879561843647223,Prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,-0.04743064015554219,Measurement
COC(=O)Nc1nc2c([nH]1)cccc2,1.5392859574286677,Prediction
COC(=O)Nc1nc2c([nH]1)cccc2,-0.11647491190833141,Measurement
COC(=O)Nc1nc2c([nH]1)cccc2,0.40639276248013095,Measurement
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.7153960864733138,Prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.27691392283721084,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.9841230105681268,Prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.18340080321223973,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.5057897307706736,Measurement
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.9999740698329931,Prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.36853593732630685,Measurement
OC(=O)COc1ccc(cc1Cl)Cl,1.2847669118955252,Prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.46940334082401963,Measurement
OC(=O)COc1ccc(cc1Cl)Cl,0.5520671344078197,Measurement
OC(=O)COc1ccc(cc1Cl)Cl,1.6454882002557272,Measurement
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7337346143256055,Prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.5921334169692242,Measurement
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.6055658314011255,Measurement
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7320074096344176,Measurement
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.7542899704547085,Measurement
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.646480877887512,Prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.26004020676066664,Measurement
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,1.1269178314119968,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7486691451711134,Prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.6781324193692118,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.7200594271604471,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5673147534071126,Prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.7443416268287478,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.9204208330298691,Measurement
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.3750196575989226,Prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.5520361697732551,Measurement
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,1.13636788955756,Measurement
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,1.3457613975775877,Prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.8340734503909036,Measurement
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.9562841419387937,Measurement
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.7288845774295261,Prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.8935371162038789,Measurement
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,1.1945535170115598,Measurement
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.0558069650022,Prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.8088844776196935,Measurement
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,1.4169486617141684,Measurement
CCNc1nc(NC(C)C)nc(n1)Cl,1.3332962711923355,Prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.9358790941703782,Measurement
CCNc1nc(NC(C)C)nc(n1)Cl,0.9609032895585495,Measurement
CCNc1nc(NC(C)C)nc(n1)Cl,1.3338191028424158,Measurement
CCNc1nc(NC(C)C)nc(n1)Cl,1.8424525744221922,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.334274883779086,Prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.1362846674663016,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,1.2068664410308745,Measurement
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.7277657827120518,Prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,1.182467683028378,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.6488113179178151,Prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.155665748672126,Measurement
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,1.2525804230510118,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.6489407526760536,Prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.1454085716982032,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2211327542550814,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,1.2544333907376006,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.4981503249943258,Prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,1.225205758260884,Measurement
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.5402155092707276,Prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.3306180266382941,Measurement
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2548939653344497,Measurement
COCN(c1c(CC)cccc1CC)C(=O)CCl,1.2848577466043891,Measurement
COCN(c1c(CC)cccc1CC)C(=O)CCl,2.033046777818888,Measurement
OC(=O)COc1ccc(cc1C)Cl,1.1504814913912227,Prediction
OC(=O)COc1ccc(cc1C)Cl,1.0236179201622833,Measurement
OC(=O)COc1ccc(cc1C)Cl,1.7003184083376452,Measurement
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.9636674654171898,Prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.370111513834565,Measurement
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,1.4773210761437898,Measurement
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.7871047528022255,Prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.9432475594325607,Measurement
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,1.9432475594325607,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.0686805193571414,Prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.2798406965940432,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.354479485094126,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.5408639423123824,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.558603397145632,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.7627076624325413,Measurement
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,1.8596176754405975,Measurement
CON(C(=O)Nc1ccc(cc1)Br)C,1.7546132261934178,Prediction
CON(C(=O)Nc1ccc(cc1)Br)C,1.3165566912097522,Measurement
CON(C(=O)Nc1ccc(cc1)Br)C,1.8429362996173768,Measurement
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.861099197081431,Prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.571654591815115,Measurement
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,1.5893745854018753,Measurement
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,2.137081876700897,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.068969719707985,Prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.3954067884187704,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.5892227666227903,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.600222475511201,Measurement
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,1.6472195324286747,Measurement
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.7885657616300024,Prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.9015293343493707,Measurement
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.6004820295651263,Measurement
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,1.9984393473574271,Measurement
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.4366578577188656,Prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,1.3811468505131965,Measurement
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,2.0032782361791086,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.3537390250015546,Prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,1.971062922929322,Measurement
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,2.3055264253989747,Measurement
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,3.2386342421675964,Prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.2838380008263486,Measurement
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,2.3295964190287313,Measurement
CCSCSP(=S)(OCC)OCC,3.298628321529855,Prediction
CCSCSP(=S)(OCC)OCC,3.211485180279816,Measurement
CCOP(=S)(SCSC(C)(C)C)OCC,2.558822312316036,Prediction
CCOP(=S)(SCSC(C)(C)C)OCC,2.159009899464302,Measurement
CCOP(=S)(SCSC(C)(C)C)OCC,3.4600461583436033,Measurement
CCOP(=S)(SCSC(C)(C)C)OCC,3.68189490795996,Measurement
CCOP(=S)(SCSC(C)(C)C)OCC,3.7610761540075845,Measurement
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