SMILES,LOAEL_measured_median,LOAEL_predicted,RMSE,Dataset
N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.01148216373256843,2.50203588100455,training-prediction
OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.012370470701925918,2.96678720091176,training-prediction
CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.003520511683277722,4.096959657662574,training-prediction
CCSCSP(=S)(OCC)OCC,0.00061449,0.0007932432885978227,4.143716547104354,training-prediction
CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.005020259791233163,3.141528174312553,training-prediction
CNC(=O)CSP(=S)(OC)OC,0.0010905,0.009515127939063834,2.7248472071072367,training-prediction
COP(=O)(SC)N,0.0020549,0.33146588454802073,3.9057367218938923,training-prediction
CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.0052770620054827895,3.0208901266689896,training-prediction
CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.036592963422387284,3.4666873902326225,training-prediction
CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.02113200361753712,4.101840914099025,training-prediction
COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.0098233419774848,3.0154352332341747,training-prediction
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.002892472589687806,3.620603430723068,training-prediction
CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.004831305474311603,3.0021229335197086,training-prediction
CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.06867843129491749,2.627434307313138,training-prediction
COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.008969949496846924,3.371259285544057,training-prediction
OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.057540846007704954,3.4962455041242095,training-prediction
COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.03706152163770414,3.5159737673405207,training-prediction
Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.024556552975579942,3.543849679599208,training-prediction
COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.02570303216353656,3.031409127947188,training-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.042853347293390964,2.5868941564090173,training-prediction
CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.016092506732843858,3.175584622821418,training-prediction
CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.006429454339386637,3.0257820867252248,training-prediction
COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.03379255796926954,2.096256646792533,training-prediction
CCCSP(=O)(SCCC)OCC,0.010069,0.012657180818924377,3.0700803912827355,training-prediction
O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.00022929597195349384,2.8126091146317136,training-prediction
CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.0639086556427057,2.318069263072499,training-prediction
CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.04063021221263945,3.2081619962916004,training-prediction
N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.0038259351864843435,2.828036622058189,training-prediction
Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.012131065927580167,2.134105831278874,training-prediction
CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.015095535744907507,2.7118315853213457,training-prediction
N#Cc1c(Cl)cccc1Cl,0.0165685,0.09350368116996392,3.7543450446163025,training-prediction
CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.0021312647369153568,3.362583568267852,training-prediction
BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.028600129544374957,3.4125586919570363,training-prediction
CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.018489302950787715,3.44833198841459,training-prediction
CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.02682253440639382,3.593069894269287,training-prediction
CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.11679267971674347,3.181779963781186,training-prediction
COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.03656348401256467,3.5017614037305633,training-prediction
CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.02628660622078013,2.334954711107271,training-prediction
COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.09137694501130163,3.547065192836642,training-prediction
CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.013151125795315764,3.3304793383947975,training-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.13977061876513977,3.3600677057761423,training-prediction
O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10989045521624598,3.1599772326141378,training-prediction
CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.052604150070199376,3.787253425794392,training-prediction
N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.2028324421743077,1.9535985499071897,training-prediction
C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.1519315720408373,3.1812227539091382,training-prediction
N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.04274266752996182,2.8273565466689945,training-prediction
CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.16324594176713234,2.3613166734445716,training-prediction
CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05246320059678898,2.707752797433881,training-prediction
CN1CN(C)CSC1=S,0.03266,0.05748016757235302,1.8159095313681286,training-prediction
ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.04469562555717614,2.824390578593975,training-prediction
CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.13288895681081428,3.192951497627121,training-prediction
CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.003341107232217985,3.5818281864905543,training-prediction
CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.05914997942399128,3.8236633577384587,training-prediction
Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06987596762503753,3.495719295382636,training-prediction
CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05734371433548944,2.3447135027449666,training-prediction
CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.034659116233835524,2.430667251784089,training-prediction
COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.0025094363530126854,2.941002431011367,training-prediction
O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.04513348991218881,2.8472334793287173,training-prediction
CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.06926194842492117,2.521510285864016,training-prediction
CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.030679541298093704,2.0064360672931305,training-prediction
C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.013704285647549115,3.6544479256510884,training-prediction
COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.5608944524211552,2.278196981596353,training-prediction
CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.3806288619670735,1.8356811722691329,training-prediction
O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.029566929200617712,3.3344323904112727,training-prediction
OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.12085906204575551,3.651142123730359,training-prediction
CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.20536079691300743,3.980747743098337,training-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.00852789812015851,3.2887713627130757,training-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.02695894720588386,3.039677019615921,training-prediction
CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.020841190814278196,1.7310945627516126,training-prediction
Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.13995434485240923,3.466968103576205,training-prediction
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.1405937915030098,3.1451566046433825,training-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.08792722420062474,3.3826365723208114,training-prediction
CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.028393651001017862,2.4553879784399055,training-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.07597385658090808,2.8880531225052466,training-prediction
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.05038188357688795,3.046389333757553,training-prediction
CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11164568097299299,3.4233813002692206,training-prediction
C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11430467855215601,2.3194446452006643,training-prediction
OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.05814521838332604,2.647453514097005,training-prediction
O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.04001363451555918,3.32792411627734,training-prediction
OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20574655884864926,2.3446334070839496,training-prediction
CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09557547621401412,1.9039742236221406,training-prediction
O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.15573428524718802,2.930572314573659,training-prediction
CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.01745439339699323,2.586471594221142,training-prediction
OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.09609312639982798,3.374324054325346,training-prediction
O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06113322790734389,3.3271222293523866,training-prediction
CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.06681328467405695,3.5828942027397437,training-prediction
CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.2915369419467815,3.688388602411302,training-prediction
N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.0965869480256572,3.241595818170502,training-prediction
ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.12663135322831737,3.15715357466162,training-prediction
OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.03322294575694369,3.417804916802632,training-prediction
COP(=O)(NC(=O)C)SC,0.1023645,0.020049393739713695,3.878261669415961,training-prediction
O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.117838029035702,3.3995325666572502,training-prediction
COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06043692115939849,3.982497872375784,training-prediction
Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.05895345220093288,3.1895822956702626,training-prediction
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.24822445025433784,3.0892157988934805,training-prediction
CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.11079797742359244,3.300058402766625,training-prediction
CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,1.1006126894921355,2.3315137189940756,training-prediction
c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.10738182341473035,3.018929919179956,training-prediction
CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.7288084834900276,3.1454859847588374,training-prediction
N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.030035240719250237,2.7242814565365965,training-prediction
Cc1cccc2c1n1cnnc1s2,0.150605,0.3285321844774099,2.2740925300929558,training-prediction
ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.20071832491891514,3.1033827451063387,training-prediction
CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.050879540298715914,3.152674591902268,training-prediction
Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.5553748019083816,2.666933643769351,training-prediction
c1ccc(cc1)Nc1ccccc1,0.16546,0.3823095975171572,3.446253862110085,training-prediction
Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.17304,0.02384153039577781,1.2178052432990008,training-prediction
CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04467686699937855,3.341815479540678,training-prediction
C#CCC1=C(C)C(CC1=O)OC(=O)C1C(C1(C)C)C=C(C)C,0.18558899999999998,0.10572035414293121,2.1480487748901496,training-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1CCC(F)(F)F,0.200175,0.07901150381157088,2.4253343320904417,training-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C,0.2068305,0.22838174280166487,2.2337568783760804,training-prediction
CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.21666999999999997,0.13739679956582262,2.5193852538571737,training-prediction
CC(Nc1nc(NC(C)C)nc(n1)Cl)C,0.219845,0.06430354395190928,2.1960439575422828,training-prediction
CNC(=O)Oc1ccccc1OC(C)C,0.23418,0.01372524304576431,3.146482979301219,training-prediction
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c1ccccc1,0.24081999999999998,0.13659751142830953,2.2713062185985957,training-prediction
O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.253443,0.06439799828920355,3.0695908806093946,training-prediction
Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07245747881555553,1.3950486742546513,training-prediction
CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.03487898392097961,3.1089917030303966,training-prediction
CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.8706009631290124,2.5383305675909127,training-prediction
OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.08845179227631189,3.4880362878035625,training-prediction
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.027117662326863728,3.1743301112895788,training-prediction
CNC(=O)Oc1cccc2c1cccc2,0.29818,0.19393577674782086,3.148794658645996,training-prediction
Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.0692281871533292,3.6138846095129655,training-prediction
ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.18963884941795092,2.2887209265857713,training-prediction
CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2868010916268421,1.0000000000000004,training-prediction
ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.07976078042600035,2.7514377571569284,training-prediction
CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.06099139561841661,3.0358460869991877,training-prediction
CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.0687363051017446,3.2841958991836697,training-prediction
N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.7723832498999122,2.3805791967901175,training-prediction
Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.05165571241778583,3.38825585540646,training-prediction
COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.08591404752056958,3.146777183988822,training-prediction
Nc1nc(NC2CC2)nc(n1)N,0.514491,0.162564088288422,1.807175568931721,training-prediction
CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.33736880263337077,1.2267229745657229,training-prediction
COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.20252177569303392,2.5393659750875903,training-prediction
[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.09940992923363318,3.53198294945023,training-prediction
COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.306826574547921,3.3273598548158856,training-prediction
COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3077280396919012,2.965384174767014,training-prediction
OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5935322771354081,2.7844642412771186,training-prediction
CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627945,1.8629635190181286,training-prediction
COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.034278579804254194,2.951850978563035,training-prediction
CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.16556720793841953,3.2058426416353965,training-prediction
O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.38098624299804523,2.756429191919761,training-prediction
ClCCP(=O)(O)O,0.9723550000000001,2.415446889200535,1.7323244335698151,training-prediction
COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7700149356098193,2.7023653447607545,training-prediction
CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4882234386036716,2.503057223550509,training-prediction
OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.07824793915942921,3.068409923510699,training-prediction
CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.2668742137819336,3.5127783187534583,training-prediction
Oc1ccccc1c1ccccc1,3.1197,0.8616321068040744,2.9403623685003084,training-prediction