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-rw-r--r--data/combined-test-predictions.csv148
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+SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset
+N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.039022538851494495,1,combined-prediction
+OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.03948339076478926,1,combined-prediction
+CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.008473186895938114,1,combined-prediction
+CCSCSP(=S)(OCC)OCC,0.00061449,0.004623522683397091,1,combined-prediction
+CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.0031944720357688604,1,combined-prediction
+CNC(=O)CSP(=S)(OC)OC,0.0010905,0.0038098395044751563,1,combined-prediction
+COP(=O)(SC)N,0.0020549,0.09818424679489751,1,combined-prediction
+CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.00988572562602097,1,combined-prediction
+CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.0033631,0.02222888639595187,1,combined-prediction
+CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.0041492,0.016648796015633783,1,combined-prediction
+COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.00471335,0.01321747456225016,1,combined-prediction
+CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0049418,0.015103099200695285,1,combined-prediction
+CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.0049447,0.00592060461106598,1,combined-prediction
+CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C,0.0056016,0.12362254831395794,1,combined-prediction
+COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.00620095,0.010789190380142085,1,combined-prediction
+OC(C(Cl)(Cl)Cl)(c1ccc(cc1)Cl)c1ccc(cc1)Cl,0.0067479,0.04257116270786131,1,combined-prediction
+COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F,0.0068203,0.028731721839886464,1,combined-prediction
+Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O,0.0075484,0.057931913477062655,1,combined-prediction
+COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.0076105,0.022973094599765903,1,combined-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br,0.00781875,0.01904109290365828,1,combined-prediction
+CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.0081878,0.006469767368123149,1,combined-prediction
+CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.00885585,0.10230242774331191,1,combined-prediction
+COP(=O)(OC=C(Cl)Cl)OC,0.0100688,0.009448092921794311,1,combined-prediction
+CCCSP(=O)(SCCC)OCC,0.010069,0.004194126927091062,1,combined-prediction
+O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.012287,0.0008008953177590316,1,combined-prediction
+CC(Oc1cc(c(cc1Cl)Cl)n1nc(oc1=O)C(C)(C)C)C,0.0124555,0.06973762406858972,1,combined-prediction
+CNC(=O)Oc1cccc2c1OC(C2)(C)C,0.01394355,0.18360778912736755,1,combined-prediction
+N#Cc1c(Cl)c(C#N)c(c(c1Cl)Cl)Cl,0.015043,0.09015101097920408,1,combined-prediction
+Fc1ccc(cc1)[Si](c1ccc(cc1)F)(Cn1cncn1)C,0.015853,0.05971369163412829,1,combined-prediction
+CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.016429,0.016481950115306176,1,combined-prediction
+N#Cc1c(Cl)cccc1Cl,0.0165685,0.1658161315081919,1,combined-prediction
+CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.017114,0.00978872592951303,1,combined-prediction
+BrC1COC(C1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.017185,0.03832367626737259,1,combined-prediction
+CCN(C(=O)SCc1ccc(cc1)Cl)CC,0.0180385,0.08348456338735837,1,combined-prediction
+CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl,0.019912,0.027040139653104405,1,combined-prediction
+CCOC(=O)c1cn2nc(cc2nc1C)OP(=S)(OCC)OCC,0.0200875,0.0027338392816418176,1,combined-prediction
+COP(=S)(SCN1C(=O)c2c(C1=O)cccc2)OC,0.020484,0.028633323439066778,1,combined-prediction
+CNC(=O)ON=C(C(=O)N(C)C)SC,0.022348,0.044320005108853276,1,combined-prediction
+COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC,0.023207,0.03704820705989221,1,combined-prediction
+CON(C(=O)Nc1ccc(c(c1)Cl)Cl)C,0.025091,0.09126100930433,1,combined-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(cc1)Cl,0.025428,0.06621845195538036,1,combined-prediction
+O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.025741,0.10531395667794795,1,combined-prediction
+CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.0257509,0.03168944346172917,1,combined-prediction
+N#Cc1sc2=c(sc1C#N)c(=O)c1c(c2=O)cccc1,0.0269975,0.07964244695780903,1,combined-prediction
+C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.027961,0.09142813392134397,1,combined-prediction
+N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.028207,0.03698441524216543,1,combined-prediction
+CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl,0.029113,0.07104031118548645,1,combined-prediction
+CON(C(=O)Nc1ccc(cc1)Br)C,0.0313005,0.05304004576677042,1,combined-prediction
+CN1CN(C)CSC1=S,0.03266,0.01923980126139481,1,combined-prediction
+ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.033160999999999996,0.13857140347788438,1,combined-prediction
+CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.034179,0.08125811121973406,1,combined-prediction
+CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.0345288,0.007830955706477233,1,combined-prediction
+CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N,0.0350825,0.009766846445072036,1,combined-prediction
+Clc1ccc(c(c1)Cl)C1(OCCO1)Cn1cncn1,0.0379825,0.06415089646092816,1,combined-prediction
+CC(C(c1cncnc1)(c1ccc(cc1)OC(F)(F)F)O)C,0.038746,0.05556295494667839,1,combined-prediction
+CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C,0.041029,0.0032617981006734013,1,combined-prediction
+COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.0424911,0.010211437221564543,1,combined-prediction
+O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.04514,0.05041126639340747,1,combined-prediction
+CN(C(=S)SSC(=S)N(C)C)C,0.04783,0.05354491933842585,1,combined-prediction
+CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C,0.0520385,0.017202612277053043,1,combined-prediction
+C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.053503,0.06011938401742085,1,combined-prediction
+COCN(c1c(CC)cccc1CC)C(=O)CCl,0.0537505,0.1908224448921926,1,combined-prediction
+CCOc1ccc2c(c1)C(=CC(N2)(C)C)C,0.055221,0.5465924329208867,1,combined-prediction
+O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1,0.055661,0.06473275982466375,1,combined-prediction
+OC(=O)COc1ccc(cc1C)Cl,0.0573225,0.14322965816461838,1,combined-prediction
+CCOC(=O)NCCOc1ccc(cc1)Oc1ccccc1,0.0575765,0.13338158444035222,1,combined-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.059538,0.03245061239347615,1,combined-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C,0.060099,0.07290472502956896,1,combined-prediction
+CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.0606145,0.39830685111814285,1,combined-prediction
+Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.06152150000000001,0.052359738817201955,1,combined-prediction
+Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.062678,0.01859327882379406,1,combined-prediction
+COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1Cl,0.062889,0.1909349806372924,1,combined-prediction
+CCCCN(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)CCCC,0.065695,0.0464569036947012,1,combined-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(c(c1F)Cl)F,0.06691,0.06581511695815281,1,combined-prediction
+O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.12185331753342989,1,combined-prediction
+CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.07762083466304837,1,combined-prediction
+C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.07610192942622293,1,combined-prediction
+OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.09905635264223316,1,combined-prediction
+O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.1463259297634669,1,combined-prediction
+OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.06323091346400081,1,combined-prediction
+CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.04638627931266498,1,combined-prediction
+O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.2789345794642376,1,combined-prediction
+CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.030841592897686978,1,combined-prediction
+OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.05596475248305545,1,combined-prediction
+O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06060471282793136,1,combined-prediction
+CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.04420122729936757,1,combined-prediction
+CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.12717891080253843,1,combined-prediction
+N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.04420527338606523,1,combined-prediction
+ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.0591800551988604,1,combined-prediction
+OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.09319818484469276,1,combined-prediction
+COP(=O)(NC(=O)C)SC,0.1023645,0.0041886551049448596,1,combined-prediction
+O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.06920043917070841,1,combined-prediction
+COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.1744702003326465,1,combined-prediction
+Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.061727457073021366,1,combined-prediction
+COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.043137715833394395,1,combined-prediction
+CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.04955955025778615,1,combined-prediction
+CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.12747596756363747,1,combined-prediction
+c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.35381771338628926,1,combined-prediction
+CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.3542152679528958,1,combined-prediction
+N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.150135,0.03886510099504741,1,combined-prediction
+Cc1cccc2c1n1cnnc1s2,0.150605,0.41714139302422815,1,combined-prediction
+ClC(SN1C(=O)c2c(C1=O)cccc2)(Cl)Cl,0.15173999999999999,0.29041935325898594,1,combined-prediction
+CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.153385,0.06802802158630863,1,combined-prediction
+Cc1nc(Nc2ccccc2)nc(c1)C1CC1,0.15802,0.2101114667930478,1,combined-prediction
+c1ccc(cc1)Nc1ccccc1,0.16546,0.41307977158298376,1,combined-prediction
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+CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl,0.176786,0.04579151138298477,1,combined-prediction
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