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{"sheet":"BS","index":0,"n_rows":901,"n_cols":11,"rows_kept":901,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["endpoint","PREFERRED_NAME","Canonical_Smiles","toxicity(mg/L)","Label","common_name","Data sets","ATSm1","CrippenLogP","SwHBa","ETA_dEpsilon_D"]
["LC50","gamma-Cyhalothrin","CC1(C)[C@@H](\\C=C(/Cl)\\C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",2.86e-05,2,"Bluegill","training set",45.90246973,6.69607,19.03219729,0]
["LC50","Antimycin A","CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O",4.2e-05,2,"Bluegill","training set",46.69018192,4.31438,0.843733733,0.04267]
["LC50","RU-11679","CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc3coc(Cc4ccccc4)c3",0.00013,2,"Bluegill","training set",29.32340711,5.29998,20.71285602,0]
["LC50","Endrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.00019,2,"Bluegill","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Esfenvalerate","CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.00023,2,"Bluegill","training set",40.39633732,6.90588,30.31861424,0]
["LC50","Cyfluthrin","CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2",0.00028,2,"Bluegill","training set",48.61133136,6.46917,18.46855561,0]
["LC50","Bifenthrin","Cc1c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)cccc1c3ccccc3",0.000344,2,"Bluegill","training set",42.7680204,6.251,20.15104098,0]
["LC50","Deltamethrin","CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00036,2,"Bluegill","training set",117.199569,6.64227,24.35837101,0]
["LC50","Fenvalerate","CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.00042,2,"Bluegill","training set",40.39633732,6.90588,30.31861424,0]
["LC50","Cyhalothrin","CC1(C)[C@H](\\C=C(/Cl)\\C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00046,2,"Bluegill","training set",45.90246973,6.69607,19.03219729,0]
["LC50","Flucythrinate","CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3",0.00048,2,"Bluegill","training set",39.46194472,6.85388,25.39998259,0]
["LC50","Fluvalinate","CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.00061,2,"Bluegill","training set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Resmethrin","CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.00075,2,"Bluegill","training set",27.32340711,4.76578,20.1040615,0]
["LC50","Terbufos","CCOP(=S)(OCC)SCSC(C)(C)C",0.00077,2,"Bluegill","training set",40.58261099,4.1769,0,0]
["LC50","Permethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2",0.00079,2,"Bluegill","training set",43.74930692,6.43467,23.64626273,0]
["LC50","Bioresmethrin","CC(=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.0008,2,"Bluegill","training set",27.32340711,4.76578,20.1040615,0]
["LC50","tolfenpyrad","CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl",0.000941,2,"Bluegill","training set",37.34182888,5.32628,22.27928385,0.01881]
["LC50","Azinphos-ethyl","CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O",0.0011,2,"Bluegill","training set",42.30926789,3.76829,8.630524585,0]
["LC50","Endosulfan","ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl",0.0012,2,"Bluegill","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Cypermethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.0012,2,"Bluegill","training set",46.10928722,6.33007,24.08538787,0]
["LC50","DDT","Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.0012,2,"Bluegill","training set",57.56474954,6.4788,25.17135067,0]
["LC50","Chlorpyrifos","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",0.0013,2,"Bluegill","training set",55.60040397,4.79389,7.168587176,0]
["LC50","Sulfotepp","CCOP(=S)(OCC)OP(=S)(OCC)OCC",0.0016,2,"Bluegill","training set",44.42867886,2.9392,0,0]
["LC50","Fenpyroximate","Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc3ccc(cc3)C(=O)OC(C)(C)C",0.002,2,"Bluegill","training set",35.17781705,5.48569,21.98912542,0]
["LC50","Fenpropathrin","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",0.0022,2,"Bluegill","training set",28.68338741,5.49488,20.14804811,0]
["LC50","Chlorethoxyfos","CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",0.0023,2,"Bluegill","training set",59.95337358,3.9062,0,0]
["LC50","Dieldrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0028,2,"Bluegill","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Tralomethrin","CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.0028,2,"Bluegill","training set",205.7157506,7.68688,20.83386226,0]
["LC50","4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile","FC(F)(F)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br",0.0032,2,"Bluegill","training set",75.19713372,4.73959,10.89235665,0.03288]
["LC50","Isazophos-methyl","COP(=S)(OC)Oc1nc(Cl)n(n1)C(C)C",0.00383,2,"Bluegill","training set",38.89446476,2.88948,1.448635641,0]
["LC50","Guthion","COP(=S)(OC)SCN1N=Nc2ccccc2C1=O",0.0041,2,"Bluegill","training set",40.30926789,2.98809,8.566849387,0]
["LC50","Fenamiphos","CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1",0.0045,2,"Bluegill","training set",33.46155425,2.60471,9.397968378,0.02728]
["LC50","Rotenone","COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C",0.0045,2,"Bluegill","training set",33.64681421,4.59946,17.57423163,0]
["LC50","Fonofos","CCOP(=S)(CC)Sc1ccccc1",0.0051,2,"Bluegill","training set",32.68038891,3.86668,12.90114671,0]
["LC50","Heptachlor Epoxide","ClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl",0.0053,2,"Bluegill","training set",72.76511839,4.37889,4.25861454,0]
["LC50","Aldrin","ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@H](C=C4)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0056,2,"Bluegill","training set",64.27769945,5.12258,9.610066033,0]
["LC50","CIS-CHLORDANE","Cl[C@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl",0.00709,2,"Bluegill","training set",79.70359926,5.60899,4.383623114,0]
["LC50","American Cyanamid 12009","CCCSCSP(=S)(OCC)OCC",0.0075,2,"Bluegill","training set",39.58261099,3.7884,0,0]
["LC50","Disulfoton","CCOP(=S)(OCC)SCCSCC",0.0082,2,"Bluegill","training set",39.58261099,3.4408,0,0]
["LC50","STROBANE","CC1(C)C(=C)[C@]2(Cl)C(Cl)[C@@]1(Cl)C(Cl)(Cl)C2(Cl)Cl",0.0084,2,"Bluegill","training set",70.99064935,5.43259,6.46498714,0]
["LC50","TRIFLURALIN","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0084,2,"Bluegill","training set",31.68394946,4.08699,-2.90967876,0]
["LC50","Octachloro-2-pinene","CC1C(Cl)(Cl)C(Cl)(Cl)C2(Cl)C(C)(C)C1(Cl)C2(Cl)Cl",0.0087,2,"Bluegill","training set",79.70359926,6.1528,0,0]
["LC50","2-(Thiocyanomethylthio)benzothiazole","N#CSCSc1nc2ccccc2s1",0.0087,2,"Bluegill","training set",33.10321972,3.46467,15.68547519,0]
["LC50","FLUORANTHENE","c1ccc2c(c1)c3cccc4cccc2c34",0.01,2,"Bluegill","training set",16,4.584,30,0]
["LC50","Photodieldrin","ClC1C2(Cl)C3C4C5OC5C6C4C1(Cl)C(Cl)(C36)C2(Cl)Cl",0.011,2,"Bluegill","training set",66.05216848,3.6169,0,0]
["LC50","Dinobuton","CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.011,2,"Bluegill","training set",29.14124385,3.75708,-0.327561991,0]
["LC50","Pyraclostrobin","CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3",0.0114,2,"Bluegill","training set",38.89076695,5.00937,22.72003548,0]
["LC50","Chlorfenapyr","CCOCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F",0.0116,2,"Bluegill","training set",79.97160275,5.34939,11.03725393,0]
["LC50","Dioxathion","CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC",0.012,2,"Bluegill","training set",64.45865397,4.088,0,0]
["LC50","Heptachlor","ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl",0.013,2,"Bluegill","training set",70.99064935,5.09388,9.654910837,0]
["LC50","CARBOPHENOTHION","CCOP(=S)(OCC)SCSc1ccc(Cl)cc1",0.013,2,"Bluegill","training set",51.29556089,4.52399,12.80219761,0]
["LC50","Bethoxazin","O=S1CCON=C1c2cc3ccccc3s2",0.013,2,"Bluegill","training set",30.16442445,3.2075,15.76156846,0]
["LC50","Profenofos","CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",0.0135,2,"Bluegill","training set",83.07261464,5.28989,10.0272755,0]
["LC50","4,5-Dichloro-2-octyl-3(2H)-isothiazolone","CCCCCCCCN1SC(=C(Cl)C1=O)Cl",0.014,2,"Bluegill","training set",38.68810219,3.51528,3.454189039,0]
["LC50","Dilan","CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+](=O)[O-]",0.014,2,"Bluegill","training set",38.33481819,5.0229,21.37891166,0]
["LC50","Phenothrin","CC(=CC1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C",0.0158,2,"Bluegill","training set",28.32340711,6.08187,23.02645806,0]
["LC50","beta-Bromo-beta-nitrostyrene","[O-][N+](=O)\\C(=C\\c1ccccc1)\\Br",0.017,2,"Bluegill","training set",57.16700916,2.33289,12.31018912,0]
["LC50","4,5-Dichloro-3H-1,2-dithiol-3-one","ClC1=C(Cl)C(=O)SS1",0.018,2,"Bluegill","training set",36.45587493,2.71478,3.990226337,0]
["LC50","PARATHION","CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.018,2,"Bluegill","training set",34.01049232,3.36259,6.690565721,0]
["LC50","CHLORDANE, TECHNICAL","Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl",0.0191,2,"Bluegill","training set",79.70359926,5.60899,4.383623114,0]
["LC50","Malathion","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",0.02,2,"Bluegill","training set",41.55273409,2.02629,-0.591585884,0]
["LC50","Prallethrin","CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC#C)C1(C)C)C",0.022,2,"Bluegill","training set",24.32340711,3.61506,12.37435339,0]
["LC50","Phosmet","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",0.022,2,"Bluegill","training set",40.36377632,2.12959,7.813852429,0]
["LC50","Diazinon","CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C",0.022,2,"Bluegill","training set",33.82153455,3.84001,4.221697863,0]
["LC50","Leptophos","COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2",0.0223,2,"Bluegill","training set",92.01109552,5.78758,22.62388999,0]
["LC50","Allethrin","CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C",0.0225,2,"Bluegill","training set",24.32340711,4.01446,10.29486438,0]
["LC50","Mevinphos","COC(=O)C=C(C)OP(=O)(OC)OC",0.0225,2,"Bluegill","training set",24.29722801,0.66078,0.614898502,0]
["LC50","Chlorfenvinphos","CCOP(=O)(OCC)O\\C(=C\\Cl)\\c1ccc(Cl)cc1Cl",0.023,2,"Bluegill","training set",51.88713967,4.56559,12.86940541,0]
["LC50","Pentachlorophenol","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.024,2,"Bluegill","training set",51.33921857,5.02979,8.261406036,0.05766]
["LC50","Methoxychlor","COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl",0.025,2,"Bluegill","training set",45.68778779,5.68999,21.94522018,0]
["LC50","Hexachlorocyclohexane (gamma isomer)","Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl",0.025,2,"Bluegill","training set",58.27769945,3.6444,0,0]
["LC50","Pyrithione sodium","[O-]N1C=CC=CC1=S",0.025,2,"Bluegill","training set",15.26220238,0.53538,7.897078189,0]
["LC50","Chlorothalonil","Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl",0.0263,2,"Bluegill","training set",45.57176023,4.10977,11.33840192,0]
["LC50","Milbemectin","CCC1O[C@]2(CCC1C)C[C@@H]3C[C@@H](CC=C(C)CC(C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2",0.028,2,"Bluegill","training set",44.42128325,4.86295,11.74150732,0.02622]
["LC50","Bromoxynil heptanoate","CCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.029,2,"Bluegill","training set",107.4251,5.02529,9.591722687,0]
["LC50","Chlordecone","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",0.03,2,"Bluegill","training set",98.90396811,4.85209,0.990691015,0]
["LC50","Malachite green","CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3",0.0305,2,"Bluegill","training set",25.7199606,3.92227,35.48918858,0]
["LC50","Propargite","CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1",0.031,2,"Bluegill","training set",33.22562918,4.59828,17.74299471,0]
["LC50","Ethalfluralin","CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.032,2,"Bluegill","training set",31.68394946,3.78918,0.956793391,0]
["LC50","Fenazaquine","CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1",0.033,2,"Bluegill","training set",24.49442964,5.35918,23.37013327,0]
["LC50","Binapacryl","CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.033,2,"Bluegill","training set",28.36677482,4.26697,2.158338871,0]
["LC50","Oxythioquinox (Chinomethionat)","Cc1ccc2nc3SC(=O)Sc3nc2c1",0.0334,2,"Bluegill","training set",28.74993571,2.24699,12.27153376,0]
["LC50","Captafol","ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",0.034,2,"Bluegill","training set",56.88847104,3.68098,4.638625696,0]
["LC50","Spiromesifen","Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",0.034,2,"Bluegill","training set",29.09787614,4.04655,8.199115463,0]
["LC50","1-Indole-3-butanethioic acid, S-phenyl ester","O=C(CCCc1c[nH]c2ccccc12)Sc3ccccc3",0.04,2,"Bluegill","training set",28.26220238,4.39977,26.3690765,0.02128]
["LC50","Triclocarban","Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1",0.04,2,"Bluegill","training set",43.63327936,6.08897,19.86207784,0.05626]
["LC50","Thiram","CN(C)C(=S)SSC(=S)N(C)C",0.042,2,"Bluegill","training set",37.23097276,2.0608,3.905226337,0]
["LC50","Juglone","Oc1cccc2C(=O)C=CC(=O)c12",0.0429,2,"Bluegill","training set",15.32340711,1.22198,6.509722222,0.04121]
["LC50","Sodium pentachlorophenate","[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.044,2,"Bluegill","training set",51.33921857,5.29749,7.624183813,0]
["LC50","Chloropicrin","[O-][N+](=O)C(Cl)(Cl)Cl",0.0441,2,"Bluegill","training set",32.0477681,1.4498,0,0]
["LC50","Bromoxynil butyrate","CCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.045,2,"Bluegill","training set",104.4251,3.85499,9.449094598,0]
["LC50","Folpet","ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O",0.047,2,"Bluegill","training set",47.17552113,3.22689,8.504560343,0]
["LC50","Phosalone","CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12",0.05,2,"Bluegill","training set",50.07672623,4.41638,8.85812063,0]
["LC50","DDE","CC(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.05,2,"Bluegill","training set",31.42589982,5.1285,23.96366128,0]
["LC50","TRANS-CHLORDANE","Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@@]2(Cl)C3(Cl)Cl)Cl",0.0505,2,"Bluegill","training set",79.70359926,5.60899,4.383623114,0]
["LC50","Aldicarb","CNC(=O)O\\N=C\\C(C)(C)SC",0.052,2,"Bluegill","training set",20.39665171,1.21748,1.202158184,0.04744]
["LC50","Fluazinam","[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",0.0527,2,"Bluegill","training set",57.975962,6.18378,-5.632472798,0.02796]
["LC50","Trifloxystrobin","CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)C(F)(F)F",0.054,2,"Bluegill","training set",37.32396916,3.87268,11.57556931,0]
["LC50","Clonitralid","Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]",0.054,2,"Bluegill","training set",40.24373656,4.28698,11.33703175,0.05647]
["LC50","Fensulfothion","CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C",0.056,2,"Bluegill","training set",39.00379602,3.06969,9.409111675,0]
["LC50","1,4-Bis(bromoacetoxy)-2-butene","BrCC(=O)OC\\C=C\\COC(=O)CBr",0.057,2,"Bluegill","training set",103.6140577,1.57888,3.143412908,0]
["LC50","Tri-n-butyl tetradecyl phosphonium chloride","CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC",0.0586,2,"Bluegill","training set",32.6504138,10.99869,0,0]
["LC50","Bromoxynil octanoate","CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.061,2,"Bluegill","training set",108.4251,5.41539,9.619322198,0]
["LC50","Hexachlorocyclohexane","ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",0.067,2,"Bluegill","training set",58.27769945,3.6444,0,0]
["LC50","Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.068,2,"Bluegill","training set",24.3599803,6.6246,12.37385254,0]
["LC50","Imiprothrin","CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C)C",0.07,2,"Bluegill","training set",26.81783674,1.86257,9.375199081,0]
["LC50","Captan","ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",0.072,2,"Bluegill","training set",47.17552113,3.07358,4.569274796,0]
["LC50","Ethion","CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",0.073,2,"Bluegill","training set",57.9097159,4.3465,0,0]
["LC50","1,3-Dichloro-4,6-dinitrobenzene","[O-][N+](=O)c1cc(c(Cl)cc1Cl)[N+](=O)[O-]",0.074,2,"Bluegill","training set",33.24373656,3.08969,3.682784636,0]
["LC50","Difethialone","OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Sc6ccccc16",0.075,2,"Bluegill","training set",85.9347819,8.63088,45.42893065,0.01259]
["LC50","Carbofuran","CNC(=O)Oc1cccc2CC(C)(C)Oc12",0.08,2,"Bluegill","training set",18.68338741,2.21708,7.323735828,0.03346]
["LC50","O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate","CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2",0.08,2,"Bluegill","training set",36.23602328,3.93668,18.26360661,0]
["LC50","Phoxim","CCOP(=S)(OCC)O\\N=C(/C#N)\\c1ccccc1",0.082,2,"Bluegill","training set",33.82153455,2.96519,12.28816201,0]
["LC50","Fipronil","Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F",0.083,2,"Bluegill","training set",58.78030793,5.29938,0.901670481,0.05794]
["LC50","3,5-Dimethyl-4-aminophenol","Cc1cc(O)cc(C)c1N",0.087,2,"Bluegill","training set",11.13444934,2.56403,6.210185185,0.11923]
["LC50","Tetramine","O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O",0.089,2,"Bluegill","training set",30.79330342,-1.4124,0,0]
["LC50","Tebupirimfos","CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C",0.089,2,"Bluegill","training set",34.82153455,3.91469,4.950794919,0]
["LC50","Tebufenpyrad","CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl",0.093,2,"Bluegill","training set",32.56735985,4.30267,13.73831078,0.02147]
["LC50","Pentachloronitrobenzene","[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.1,2,"Bluegill","training set",54.47366791,5.28269,7.142146776,0]
["LC50","TETRACHLOROPHENOL","Oc1c(Cl)c(Cl)cc(Cl)c1Cl",0.1,2,"Bluegill","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","1-Hexadecanaminium, N,N,N-trimethyl-, chloride","CCCCCCCCCCCCCCCC[N+](C)(C)C",0.1,2,"Bluegill","training set",20.3599803,6.1739,0,0]
["LC50","Aspon","CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC",0.1,2,"Bluegill","training set",48.42867886,4.4996,0,0]
["LC50","Chlorinated paraffins (C12, 60% chlorine)","CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC",0.1,2,"Bluegill","training set",76.27769945,10.9122,0,0]
["LC50","Lactofen","CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.1,2,"Bluegill","training set",49.00034588,5.15478,2.729592985,0]
["LC50","alpha-Bromo-2',5'-dimethoxyacetophenone","COc1ccc(OC)c(c1)C(=O)CBr",0.1,2,"Bluegill","training set",59.5814979,2.24979,7.412704239,0]
["LC50","m-Cumenyl methylcarbamate","CNC(=O)Oc1cccc(c1)C(C)C",0.11,2,"Bluegill","training set",15.90891837,2.62698,8.836652494,0.03587]
["LC50","1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester","CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.11,2,"Bluegill","training set",27.09787614,4.98509,6.327602504,0]
["LC50","Di-n-hexyl phthalate (DnHP)","CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",0.11,2,"Bluegill","training set",27.09787614,5.12919,6.342393111,0]
["LC50","Hydramethylnon","CC1(C)CNC(=NN=C(\\C=C\\c2ccc(cc2)C(F)(F)F)\\C=C\\c3ccc(cc3)C(F)(F)F)NC1",0.12,2,"Bluegill","training set",45.45218604,5.23187,15.79490869,0.03442]
["LC50","2,2',4,4'-Tetrachlorobiphenyl","Clc1ccc(c(Cl)c1)c2ccc(Cl)cc2Cl",0.12,2,"Bluegill","training set",46.85179963,6.0156,23.46079795,0]
["LC50","Hexachlorocyclopentadiene (HCCPD)","ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl",0.13,2,"Bluegill","training set",57.27769945,4.40468,7.84585048,0]
["LC50","4-Nonylphenol, branched","CC(C)CCCCCCc1ccc(O)cc1",0.1351,2,"Bluegill","training set",16.77446904,4.91179,9.275079373,0.02635]
["LC50","Ditridecyl phthalate","CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",0.14,2,"Bluegill","training set",41.09787614,10.59059,6.58341439,0]
["LC50","2,3,4,6-Tetrachlorophenol","Oc1c(Cl)cc(Cl)c(Cl)c1Cl",0.14,2,"Bluegill","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Fluthiacet-methyl","COC(=O)CSc1cc(\\N=C\\2/SC(=O)N3CCCCN23)c(F)cc1Cl",0.14,2,"Bluegill","training set",49.87384813,3.47597,6.552682026,0]
["LC50","Cyazofamid","CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N",0.14,2,"Bluegill","training set",37.82956222,1.82431,12.59816636,0]
["LC50","Methyl isothiocyanate","CN=C=S",0.142,2,"Bluegill","training set",10.48773334,-0.2075,2.731481481,0]
["LC50","Dichlone","ClC1=C(Cl)C(=O)c2ccccc2C1=O",0.148,2,"Bluegill","training set",30.97483789,2.64938,10.06102111,0]
["LC50","Diclofop methyl","COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1",0.15,2,"Bluegill","training set",40.52377596,5.96147,18.16955827,0]
["LC50","Crotoxyphos","COP(=O)(OC)OC(=CC(=O)OC(C)c1ccccc1)C",0.152,2,"Bluegill","training set",31.29722801,2.45108,10.87401657,0]
["LC50","N-(3-Chloroallyl)hexaminium chloride","Cl\\C=C\\C[N+]12CN3CN(CN(C3)C1)C2",0.152,2,"Bluegill","training set",23.15287111,0.17369,4.729672602,0]
["LC50","1-Chloro-2-nitropropane","CC(CCl)[N+](=O)[O-]",0.152,2,"Bluegill","training set",16.62186828,0.7494,0,0]
["LC50","Akton","CCOP(=S)(OCC)O\\C(=C\\Cl)\\c1cc(Cl)ccc1Cl",0.17,2,"Bluegill","training set",57.24042367,5.33259,14.31970518,0]
["LC50","Cadusafos","CCOP(=O)(SC(C)CC)SC(C)CC",0.171,2,"Bluegill","training set",34.45485795,4.2144,0,0]
["LC50","NALED","COP(=O)(OC)OC(Br)C(Cl)(Cl)Br",0.18,2,"Bluegill","training set",123.6903713,2.6712,0,0]
["LC50","Propetamphos","CCNP(=S)(OC)O\\C(=C\\C(=O)OC(C)C)\\C",0.191,2,"Bluegill","training set",32.23602328,1.80768,1.600089723,0.03377]
["LC50","Pendimethalin","CCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]",0.199,2,"Bluegill","training set",24.17781705,3.49414,1.937225057,0.02921]
["LC50","DEHP, Di(2-ethylhexyl)phthalate","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.2,2,"Bluegill","training set",31.09787614,6.40139,6.468531202,0]
["LC50","Symclosene","ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O",0.2,2,"Bluegill","training set",38.54219773,1.32539,-1.309989712,0]
["LC50","Nonylphenol","CCCCCCCCCc1ccc(O)cc1",0.209,2,"Bluegill","training set",16.77446904,5.05589,9.292683082,0.02635]
["LC50","BUTYLATE","CCSC(=O)N(CC(C)C)CC(C)C",0.21,2,"Bluegill","training set",21.26220238,2.90659,0.527685185,0]
["LC50","Methylene bis(thiocyanate)","N#CSCSC#N",0.21,2,"Bluegill","training set",19.97546668,1.43867,4.435185185,0]
["LC50","Isoxadifen-ethyl","CCOC(=O)C1=NOC(C1)(c2ccccc2)c3ccccc3",0.22,2,"Bluegill","training set",24.68338741,2.92969,21.44769668,0]
["LC50","Trichloronat","CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl",0.22,2,"Bluegill","training set",53.46595463,6.18128,10.60963337,0]
["LC50","3-Iodo-2-propynyl butylcarbamate","CCCCNC(=O)OCC#CI",0.226,2,"Bluegill","training set",124.547581,1.58618,5.267896573,0.04161]
["LC50","PHENANTHRENE","c1ccc2c(c1)ccc3ccccc23",0.234,2,"Bluegill","training set",14,3.993,26.66666667,0]
["LC50","Cyanogen bromide","BrC#N",0.24,2,"Bluegill","training set",46.61807109,0.92859,1.983796296,0]
["LC50","Clodinafop-propargyl","C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C",0.24,2,"Bluegill","training set",36.67285049,4.92516,17.16636602,0]
["LC50","S-{4-[(Dimethoxyphosphorothioyl)sulfanyl]benzyl} O,O-dimethyl phosphorodithioate (","COP(=S)(OC)SCc1ccc(SP(=S)(OC)OC)cc1",0.24,2,"Bluegill","training set",59.9097159,3.48129,12.5610505,0]
["LC50","DDE","ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl",0.24,2,"Bluegill","training set",48.85179963,6.00519,27.45728688,0]
["LC50","S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE","CCCCSP(=O)(SCCCC)SCCCC",0.245,2,"Bluegill","training set",41.80814195,6.6944,0,0]
["LC50","Hexaflumuron","FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",0.2556,2,"Bluegill","training set",56.48153236,5.66828,-0.453601853,0.05063]
["LC50","Buprofezin","CC(C)N1\\C(=N\\C(C)(C)C)\\SCN(C1=O)c2ccccc2",0.26,2,"Bluegill","training set",28.98216298,4.30728,12.14703418,0]
["LC50","1,2-Diphenylhydrazine","N(Nc1ccccc1)c2ccccc2",0.27,2,"Bluegill","training set",14.7199606,3.72569,22.11148148,0.05714]
["LC50","Pyriproxyfen","CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3",0.27,2,"Bluegill","training set",26.68338741,6.12697,27.41599576,0]
["LC50","fenoxaprop-P","CC(Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1)C(=O)O",0.275,2,"Bluegill","training set",34.94527539,5.76606,15.30864862,0.02558]
["LC50","Quinoxyfen","Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1",0.28,2,"Bluegill","training set",38.06239329,6.04007,20.01292338,0]
["LC50","1-Phenanthrenecarboxylic acid, dichloro-1,2,3,4,4a,9,10, 10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)C(Cl)CC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",0.29,2,"Bluegill","training set",40.97483789,5.41579,11.73110932,0]
["LC50","2-Methyl-3(2H)-isothiazolone","CN1SC=CC1=O",0.3,2,"Bluegill","training set",14.26220238,-0.34842,3.946244856,0]
["LC50","Ethoprop","CCCSP(=O)(OCC)SCCC",0.3,2,"Bluegill","training set",32.45485795,3.4374,0,0]
["LC50","5-Chloro-2-methyl-3(2H)-isothiazolone","CN1SC(=CC1=O)Cl",0.3,2,"Bluegill","training set",22.97515228,0.21808,3.62388546,0]
["LC50","Etoxazole","CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C",0.3,2,"Bluegill","training set",30.91300665,5.05459,10.85303586,0]
["LC50","Dazomet","CN1CSC(=S)N(C)C1",0.3,2,"Bluegill","training set",21.97546668,0.7967,1.896388889,0]
["LC50","Isopropyl(2,4-dichlorophenoxy) acetate","CC(C)OC(=O)COc1ccc(Cl)cc1Cl",0.31,2,"Bluegill","training set",33.74930692,4.05848,9.293080532,0]
["LC50","Didecyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC",0.32,2,"Bluegill","training set",23.3599803,7.3442,0,0]
["LC50","Anilazine","Clc1ccccc1Nc2nc(Cl)nc(Cl)n2",0.32,2,"Bluegill","training set",40.57877093,4.58068,13.3762909,0.03697]
["LC50","N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","CC(F)c1nc(N)nc(NC2C(C)Cc3ccc(C)cc23)n1",0.32,2,"Bluegill","training set",25.30194565,3.04061,10.69288661,0.06499]
["LC50","Hexachlorobutadiene","ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl",0.324,2,"Bluegill","training set",56.27769945,4.60978,7.605198903,0]
["LC50","Aramite","CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl",0.33,2,"Bluegill","training set",37.93857909,4.20159,10.15557334,0]
["LC50","Clorophene","Oc1ccc(Cl)cc1Cc2ccccc2",0.33,2,"Bluegill","training set",23.48741894,3.8741,20.13903514,0.03105]
["LC50","2-(Digeranylamino)ethanol","CC(=CCC\\C(=C\\CN(CCO)C\\C=C(/C)\\CCC=C(C)C)\\C)C",0.333,2,"Bluegill","training set",25.13444934,5.37086,14.8343143,0.01794]
["LC50","Amitraz","CN(\\C=N\\c1ccc(C)cc1C)\\C=N\\c2ccc(C)cc2C",0.34,2,"Bluegill","training set",23.0799409,3.27447,22.88039875,0]
["LC50","Hexachlorophene","Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl",0.345,2,"Bluegill","training set",68.82663752,6.8467,15.80348474,0.05817]
["LC50","Bromo-3-chloro-5,5-dimethylhydantoin","CC1(C)N(Br)C(=O)N(Cl)C1=O",0.36,2,"Bluegill","training set",64.23993937,1.09089,-0.076496056,0]
["LC50","Triclopyr-butotyl","CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl",0.36,2,"Bluegill","training set",47.59670617,4.51518,6.111629288,0]
["LC50","Fenazaflor","FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1C(=O)Oc3ccccc3",0.36,2,"Bluegill","training set",46.20093091,5.97706,11.3115786,0]
["LC50","Di-isodecyl phthalate (DIDP)","CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C",0.37,2,"Bluegill","training set",35.09787614,7.96179,6.433250745,0]
["LC50","Tridiphane","Clc1cc(Cl)cc(c1)C2(CC(Cl)(Cl)Cl)CO2",0.37,2,"Bluegill","training set",55.33921857,4.6381,11.91580072,0]
["LC50","Triclosan","Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl",0.37,2,"Bluegill","training set",41.68778779,6.01608,17.52365045,0.03396]
["LC50","Methomyl","CNC(=O)ON=C(C)SC",0.37,2,"Bluegill","training set",18.39665171,0.78648,0.507592593,0.06]
["LC50","2,2'-Methylenebis(3,4,6-trichlorophenol) monosodium salt","Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c([O-])c(Cl)cc(Cl)c2Cl",0.375,2,"Bluegill","training set",68.82663752,7.1144,15.01426564,0.03041]
["LC50","AROCLOR 1260","Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl",0.4,2,"Bluegill","training set",64.27769945,7.3224,23.22416442,0]
["LC50","Potassium dodecanoate","CCCCCCCCCCCC(=O)[O-]",0.41,2,"Bluegill","training set",15.54893807,2.89109,-0.909309449,0]
["LC50","3'-Chloro-3-nitrosalicylanilide","Oc1c(cccc1[N+](=O)[O-])C(=O)Nc2cccc(Cl)c2",0.428,2,"Bluegill","training set",31.53078665,3.63358,11.05512415,0.05706]
["LC50","Di-n-propyl isocinchomeronate (MGK Repellent 326)","CCCOC(=O)c1ccc(nc1)C(=O)OCCC",0.44,2,"Bluegill","training set",21.45785644,2.18359,3.891986437,0]
["LC50","2,4,5-TRICHLOROPHENOL","Oc1cc(Cl)c(Cl)cc1Cl",0.45,2,"Bluegill","training set",33.91331876,3.72299,8.750473251,0.06203]
["LC50","1,3-Propanediamine, N-(3-aminopropyl)-N-dodecyl-","CCCCCCCCCCCCN(CCCN)CCCN",0.45,2,"Bluegill","training set",22.0799409,3.9069,0,0.07314]
["LC50","Sodium dichloroisocyanurate dihydrate","[O-]C1NC(=O)N(Cl)C(=O)N1Cl",0.46,2,"Bluegill","training set",29.82924783,-1.01691,-1.004007202,0.07024]
["LC50","Quizalofop-ethyl","CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1",0.46,2,"Bluegill","training set",37.53078665,6.04656,18.7980943,0]
["LC50","Bendiocarb","CNC(=O)Oc1cccc2OC(C)(C)Oc12",0.47,2,"Bluegill","training set",19.45785644,2.01088,5.993735828,0.03627]
["LC50","Alkyl amine hydrochloride","CCCCCCCCCCCCN",0.48,2,"Bluegill","training set",13.3599803,3.866,0,0.05744]
["LC50","1-Phenanthrenecarboxylic acid, chloro-1,2,3,4,4a,9,10,10a- octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",0.48,2,"Bluegill","training set",32.26188798,5.19849,11.61396534,0]
["LC50","Etomidate","CCOC(=O)c1cncn1C(C)c2ccccc2",0.48,2,"Bluegill","training set",20.26889867,3.08069,14.44752583,0]
["LC50","Potassium dichloroisocyanurate","[O-]C1=NC(=O)N(Cl)C(=O)N1Cl",0.49,2,"Bluegill","training set",29.82924783,-0.63642,-1.956659808,0]
["LC50","Kresoxim-methyl","CON=C(C(=O)OC)c1ccccc1COc2ccccc2C",0.499,2,"Bluegill","training set",26.45785644,3.26701,17.94267792,0]
["LC50","DICOFOL","OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.51,2,"Bluegill","training set",59.33921857,5.0257,22.43385067,0.02904]
["LC50","Tetraethyl pyrophosphate","CCOP(=O)(OCC)OP(=O)(OCC)OCC",0.52,2,"Bluegill","training set",33.72211085,1.4052,0,0]
["LC50","Hexythiazox","C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3",0.53,2,"Bluegill","training set",39.10960162,4.23759,11.3649233,0.02262]
["LC50","Fluazifop butyl","CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1",0.53,2,"Bluegill","training set",34.96398886,5.89767,8.555970639,0]
["LC50","1,2-Benzisothiazol-3(2H)-one, 2-butyl-","CCCCN1Sc2ccccc2C1=O",0.54,2,"Bluegill","training set",21.26220238,1.78919,10.7943328,0]
["LC50","1,2-Benzisothiazolin-3-one","O=C1NSc2ccccc12",0.54,2,"Bluegill","training set",17.26220238,0.83858,10.24756173,0.04939]
["LC50","Prodiamine","CCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.552,2,"Bluegill","training set",33.04392976,4.83219,-4.998747166,0.05644]
["LC50","Thiobencarb","CCN(CC)C(=O)SCc1ccc(Cl)cc1",0.56,2,"Bluegill","training set",30.97515228,3.12859,12.08578443,0]
["LC50","2,4-D-2-butoxymethylethyl ester","CCCCOC(C)COC(=O)COc1ccc(Cl)cc1Cl",0.56,2,"Bluegill","training set",39.52377596,4.85528,9.224358676,0]
["LC50","Bromethalin","CN(c1c(Br)cc(Br)cc1Br)c2c(cc(cc2C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]",0.561,2,"Bluegill","training set",165.4582218,7.09779,4.815686977,0]
["LC50","Propanedinitrile","N#CCC#N",0.57,2,"Bluegill","training set",5.719960603,0.48987,3.3125,0]
["LC50","2-Hydroxy-2-methylpropanenitrile","CC(C)(O)C#N",0.57,2,"Bluegill","training set",7.134449337,0.34709,1.659722222,0.08492]
["LC50","Bifenazate","COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2",0.58,2,"Bluegill","training set",25.04336771,4.07018,18.52445901,0.04508]
["LC50","Fenoxaprop-P-ethyl","CCOC(=O)[C@@H](C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",0.58,2,"Bluegill","training set",36.94527539,6.24456,16.46312513,0]
["LC50","Dienochlor","ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl",0.6,2,"Bluegill","training set",97.12949908,7.43036,16.18753303,0]
["LC50","2,4-D-butotyl","CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl",0.61,2,"Bluegill","training set",38.52377596,4.46678,9.224962137,0]
["LC50","Cyanuric acid","Oc1nc(O)nc(O)n1",0.62,2,"Bluegill","training set",12.40334801,0.16937,-2.125,0.19722]
["LC50","2,4-DNP","Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",0.62,2,"Bluegill","training set",17.59230578,1.85908,0.919259259,0.05403]
["LC50","Fluroxypyr-meptyl","CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl",0.629,2,"Bluegill","training set",42.97131166,5.12528,0.69740883,0.05143]
["LC50","Fenbuconazole","Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1",0.68,2,"Bluegill","training set",33.15287111,4.09209,28.20750213,0]
["LC50","Chlorophacinone","Clc1ccc(cc1)C(C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4",0.692,2,"Bluegill","training set",37.03635701,4.68809,26.34788637,0]
["LC50","Chlorfenson","Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1",0.7,2,"Bluegill","training set",41.87705996,4.77578,17.49633669,0]
["LC50","Chlorthion","COP(=S)(OC)Oc1ccc(c(Cl)c1)[N+](=O)[O-]",0.71,2,"Bluegill","training set",40.72344223,3.23579,6.353475057,0]
["LC50","N-Benzoyl-N-(3,4-dichlorophenyl)-L-alanine ethyl ester","CCOC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(Cl)c(Cl)c2",0.72,2,"Bluegill","training set",42.10928722,5.35278,18.46000806,0]
["LC50","Fludioxonil","FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N",0.73,2,"Bluegill","training set",23.27298695,2.50759,10.69031226,0.03439]
["LC50","Fenamidone","CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3",0.74,2,"Bluegill","training set",29.98216298,3.78288,22.36002424,0.02181]
["LC50","Triazamate","CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C",0.74,2,"Bluegill","training set",30.89108135,1.83267,0.887943279,0]
["LC50","1-Naphthol","Oc1cccc2ccccc12",0.75,2,"Bluegill","training set",11.77446904,2.91599,15.6287963,0.03914]
["LC50","Fluorene","C1c2ccccc2c3ccccc13",0.76,2,"Bluegill","training set",13,3.1186,23.06314815,0]
["LC50","Strychnine","O=C1C[C@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@H]3[C@@H]2[C@@H]5N1c7ccccc67",0.76,2,"Bluegill","training set",27.26889867,2.77967,15.5882057,0]
["LC50","Cyhalofop-butyl","CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1",0.76,2,"Bluegill","training set",30.95990058,5.16728,12.34891352,0]
["LC50","Piperalin","CC1CCCCN1CCCOC(=O)c2ccc(Cl)c(Cl)c2",0.77,2,"Bluegill","training set",38.33481819,4.38309,9.387292209,0]
["LC50","BIS(2-ETHYLHEXYL)ADIPATE","CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",0.78,2,"Bluegill","training set",29.09787614,6.29989,-0.279762131,0]
["LC50","Triphenyl phosphate","O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3",0.78,2,"Bluegill","training set",31.74828994,5.55317,28.08249318,0]
["LC50","Zoxamide","CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",0.79,2,"Bluegill","training set",45.0477681,3.69621,8.701422068,0.02855]
["LC50","Fenitrothion","COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]",0.8,2,"Bluegill","training set",33.01049232,2.66512,5.936527183,0]
["LC50","Bensulide","CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",0.81,2,"Bluegill","training set",50.49152936,3.95709,9.241527924,0.02403]
["LC50","4-(2-Nitrobutyl)morpholine","CCC(CN1CCOCC1)[N+](=O)[O-]",0.83,2,"Bluegill","training set",16.04336771,0.2329,0,0]
["LC50","Dichlorprop","CC(Oc1ccc(Cl)cc1Cl)C(=O)O",0.83,2,"Bluegill","training set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","Dichlorprop butoxyethyl ester","CCCCOCCOC(=O)C(C)Oc1ccc(Cl)cc1Cl",0.833,2,"Bluegill","training set",39.52377596,4.85528,9.245937194,0]
["LC50","Decyl isononyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCC(C)C",0.85,2,"Bluegill","training set",22.3599803,6.81,0,0]
["LC50","1,3,5-Trinitrobenzene","[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",0.85,2,"Bluegill","training set",20.72675512,1.55009,-0.073888889,0]
["LC50","Hexachloroethane","ClC(Cl)(Cl)C(Cl)(Cl)Cl",0.856,2,"Bluegill","training set",54.27769945,3.7268,0,0]
["LC50","Oxadiazon","CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl",0.88,2,"Bluegill","training set",40.46926752,5.22188,8.098924455,0]
["LC50","Chlorpyrifos-methyl","COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl",0.88,2,"Bluegill","training set",53.60040397,4.01369,7.095139151,0]
["LC50","2-Hydroxypropanenitrile","CC(O)C#N",0.9,2,"Bluegill","training set",6.134449337,-0.04301,1.583333333,0.10556]
["LC50","Fenarimol","OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl",0.9,2,"Bluegill","training set",38.92032945,3.2611,26.14875724,0.0232]
["LC50","Alkylbenzenesulfonate, linear","CCCCCCCCCCC(C)c1ccc(cc1)S(=O)(=O)[O-]",0.9,2,"Bluegill","training set",30.45116015,5.73889,7.706654944,0]
["LC50","Poly(iminoimidocarbonyliminoimidocarbonyliminohexamethylene) hydrochloride","CCCCCCNC(=N)NC(=N)N",0.91,2,"Bluegill","training set",14.79990151,0.57156,-0.101799388,0.1749]
["LC50","Novaluron","FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",0.96,2,"Bluegill","training set",55.54713976,5.58178,-1.494098555,0.04828]
["LC50","Fluoxastrobin","CO\\N=C(\\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F",0.97,2,"Bluegill","training set",46.52726043,5.63236,16.51435876,0]
["LC50","Isoxaben","CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",1,2,"Bluegill","training set",27.81783674,4.99547,8.864707312,0.02244]
["LC50","Hexachlorobenzene","Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",1,2,"Bluegill","training set",58.27769945,5.607,11.2272428,0]
["LC50","Butralin","CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]",1,2,"Bluegill","training set",25.17781705,4.29079,2.862871788,0.02742]
["LC50","Methyl Parathion","COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]",1,2,"Bluegill","training set",32.01049232,2.58239,6.56531781,0]
["LC50","Benzaldehyde","O=Cc1ccccc1",1.07,1,"Bluegill","training set",8.774469036,1.46749,10.66018519,0]
["LC50","Dicloran","Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]",1.08,1,"Bluegill","training set",29.69479849,2.90469,6.008155007,0.10125]
["LC50","cis-Thiocarboxime","CNC(=O)O\\N=C(\\C)/SCCC#N",1.1,1,"Bluegill","training set",21.75663201,1.38889,2.447874885,0.04505]
["LC50","Acequinocyl","CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2ccccc2C1=O",1.1,1,"Bluegill","training set",31.09787614,6.35388,6.59165383,0]
["LC50","2-Chlorobiphenyl","Clc1ccccc1c2ccccc2",1.1,1,"Bluegill","training set",20.71294991,4.0554,23.41868957,0]
["LC50","Azoxystrobin","CO\\C=C(\\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2",1.1,1,"Bluegill","training set",34.95228608,5.38345,21.28451553,0]
["LC50","Temephos","COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1",1.14,1,"Bluegill","training set",61.33090093,4.90508,21.53662051,0]
["LC50","Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-","CC1(C)C2CCC(C2)C1=C",1.17,1,"Bluegill","training set",10,2.92489,5.72087963,0]
["LC50","Dodecylbenzenesulfonic acid, Na salt","CCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-]",1.18,1,"Bluegill","training set",30.45116015,5.73889,7.835214774,0]
["LC50","3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide","CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl",1.19,1,"Bluegill","training set",90.03283018,4.97439,17.02444014,0.0385]
["LC50","Carboxin","CC1=C(SCCO1)C(=O)Nc2ccccc2",1.2,1,"Bluegill","training set",24.03667141,3.38017,12.2659469,0.03162]
["LC50","Methyldodecylbenzyl trimethyl ammonium chloride 80% and methyldodecylxylylene bis(trimethyl ammonium chloride) 20%","CCCCCCCCCCCCc1ccc(C)c(C[N+](C)(C)C)c1",1.2,1,"Bluegill","training set",24.3599803,6.04472,11.59386197,0]
["LC50","Difenoconazole","CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl",1.2,1,"Bluegill","training set",45.82924783,5.23038,22.93729364,0]
["LC50","Disodium endothal","[O-]C(=O)C1C2CCC(O2)C1C(=O)[O-]",1.2,1,"Bluegill","training set",16.87234518,-3.52271,-2.691851852,0]
["LC50","Thiodicarb","CS\\C(=N\\OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)\\C",1.2,1,"Bluegill","training set",43.92105646,1.84777,0.855383411,0]
["LC50","Oxydemeton methyl","CCS(=O)CCSP(=O)(OC)OC",1.22,1,"Bluegill","training set",34.00379602,1.7748,0,0]
["LC50","Dichlofenthion","CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl",1.23,1,"Bluegill","training set",46.52747376,4.84109,10.43057825,0]
["LC50","Allyl alcohol","OCC=C",1.28,1,"Bluegill","training set",4.774469036,0.09089,4.659722222,0.11833]
["LC50","Cyprazine","CC(C)Nc1nc(Cl)nc(NC2CC2)n1",1.28,1,"Bluegill","training set",24.51285141,2.72998,2.333425926,0.06812]
["LC50","Isofenphos","CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",1.3,1,"Bluegill","training set",37.23602328,3.16679,7.934151716,0.02437]
["LC50","Polyethylene glycol nonylphenyl ether","CCCCCCCCCc1ccccc1OCCO",1.3,1,"Bluegill","training set",20.54893807,4.85159,10.36701091,0.02404]
["LC50","Tri-allate","CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl",1.3,1,"Bluegill","training set",46.4010521,4.20318,4.062647987,0]
["LC50","4-Chlorobiphenyl","Clc1ccc(cc1)c2ccccc2",1.3,1,"Bluegill","training set",20.71294991,4.0554,23.38443008,0]
["LC50","Ronnel","COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",1.3,1,"Bluegill","training set",53.24042367,4.71429,10.12209303,0]
["LC50","Merphos","CCCCSP(SCCCC)SCCCC",1.3,1,"Bluegill","training set",40.03367292,6.8132,0,0]
["LC50","Tris(2,3-dibromopropyl)phosphate","BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr",1.323,1,"Bluegill","training set",288.2968347,4.6395,0,0]
["LC50","Trinitroglycerin","[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]",1.38,1,"Bluegill","training set",23.05016222,-1.4431,0,0]
["LC50","Fenthion","COP(=S)(OC)Oc1ccc(SC)c(C)c1",1.38,1,"Bluegill","training set",36.22932698,2.99181,10.30397574,0]
["LC50","Benzethonium chloride","CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",1.4,1,"Bluegill","training set",31.90891837,6.23369,22.82745295,0]
["LC50","Methazole","CN1C(=O)ON(C1=O)c2ccc(Cl)c(Cl)c2",1.4,1,"Bluegill","training set",34.46926752,3.04188,7.893128114,0]
["LC50","Propachlor","CC(C)N(C(=O)CCl)c1ccccc1",1.4,1,"Bluegill","training set",22.84739924,3.42778,11.11795924,0]
["LC50","1,3-Dinitrobenzene","[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]",1.44,1,"Bluegill","training set",15.81783674,1.78289,4.045740741,0]
["LC50","2-Mercaptobenzothiazole","Sc1nc2ccccc2s1",1.5,1,"Bluegill","training set",22.61548638,2.44778,13.16425583,0.04485]
["LC50","Methoprene","COC(C)(C)CCCC(C)C\\C=C\\C(=C\\C(=O)OC(C)C)\\C",1.52,1,"Bluegill","training set",24.32340711,5.14827,6.338367225,0]
["LC50","Dinitramine","CCN(CC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",1.52,1,"Bluegill","training set",31.04392976,4.05199,-5.129485072,0.06367]
["LC50","Acibenzolar-S-methyl","CSC(=O)c1cccc2nnsc12",1.6,1,"Bluegill","training set",26.74993571,2.16289,9.470992798,0]
["LC50","1,2,4,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)cc1Cl",1.6,1,"Bluegill","training set",40.85179963,4.3002,11.71631001,0]
["LC50","Ethyl-4,4'-dichlorobenzilate","CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",1.6,1,"Bluegill","training set",38.74930692,3.45249,17.9648178,0.02613]
["LC50","2,4,6-Trinitrotoluene (TNT)","Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",1.6,1,"Bluegill","training set",21.72675512,2.19471,-0.767222222,0]
["LC50","4-Chloro-3,5-dimethylphenol","Cc1cc(O)cc(C)c1Cl",1.6,1,"Bluegill","training set",18.48741894,2.47223,7.901577503,0.04957]
["LC50","Biphenyl","c1ccc(cc1)c2ccccc2",1.62,1,"Bluegill","training set",12,3.402,23.33333333,0]
["LC50","Noviflumuron","FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl",1.63,1,"Bluegill","training set",64.98766478,6.44268,-7.332637065,0.04797]
["LC50","8-Fluoro-1-octanol","OCCCCCCCCF",1.66,1,"Bluegill","training set",12.27651317,2.2888,0,0.05346]
["LC50","ACENAPHTHENE","C1Cc2cccc3cccc1c23",1.7,1,"Bluegill","training set",12,2.9384,19.20101852,0]
["LC50","Diphenyl oxide","O(c1ccccc1)c2ccccc2",1.7,1,"Bluegill","training set",13.77446904,3.97969,21.255,0]
["LC50","Crufomate","CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C",1.8,1,"Bluegill","training set",34.04675112,3.14919,9.173427081,0.03037]
["LC50","Glyphosate","OC(=O)CNCP(=O)(O)O",1.8,1,"Bluegill","training set",19.88273928,-1.61671,-1.125200617,0.22952]
["LC50","Glyphosate-isopropylammonium","OP(=O)(O)CNCC(=O)[O-]",1.8,1,"Bluegill","training set",19.88273928,-2.95141,-1.375200617,0.18538]
["LC50","Ipconazole","CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn3cncn3",1.8,1,"Bluegill","training set",32.56735985,3.5875,14.93842907,0.02147]
["LC50","Carbendazim","COC(=O)Nc1nc2ccccc2[nH]1",1.85,1,"Bluegill","training set",16.62887897,1.86257,9.034259732,0.0744]
["LC50","Fenoxycarb","CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1",1.86,1,"Bluegill","training set",25.45785644,4.20337,18.68743743,0.02424]
["LC50","VINYLENE BISTHIOCYANATE","N#CSC=CSC#N",1.97,1,"Bluegill","training set",20.97546668,1.87856,8.33755438,0]
["LC50","Chlorimuron-ethyl","CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2",2,1,"Bluegill","training set",46.92743836,2.75137,5.920766505,0.04586]
["LC50","2,4-DICHLOROPHENOL","Oc1ccc(Cl)cc1Cl",2,1,"Bluegill","training set",25.20036885,3.06959,8.892599451,0.06376]
["LC50","Carfentrazone-ethyl","CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl",2,1,"Bluegill","training set",49.33538024,4.75108,1.62602975,0]
["LC50","2-Undecanone","CCCCCCCCCC(=O)C",2.1,1,"Bluegill","training set",12.77446904,3.94999,0.336627955,0]
["LC50","2-Methyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-one","CN1SC2=C(CCC2)C1=O",2.1,1,"Bluegill","training set",17.26220238,0.57588,3.182355967,0]
["LC50","Bitertanol","CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3",2.1,1,"Bluegill","training set",27.62887897,4.59769,23.90174767,0.01959]
["LC50","Ethoxylated C12-15 alcohols","CCCCCCCCCCCCCOCC",2.1,1,"Bluegill","training set",16.77446904,5.3339,0,0]
["LC50","Pyridate","CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c2ccccc2",2.1,1,"Bluegill","training set",41.10960162,6.37178,14.84215455,0]
["LC50","Fenpropimorph","CC(CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C",2.11,1,"Bluegill","training set",23.13444934,4.2719,12.06956064,0]
["LC50","Chlorflurenol-methyl","COC(=O)C1(O)c2ccccc2c3ccc(Cl)cc13",2.14,1,"Bluegill","training set",29.03635701,2.43779,16.93420547,0.02786]
["LC50","Cyprodinil","Cc1cc(nc(Nc2ccccc2)n1)C3CC3",2.18,1,"Bluegill","training set",18.0799409,4.5908,16.06070242,0.02614]
["LC50","3-Trifluoromethyl-4-nitrophenol","Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]",2.19,1,"Bluegill","training set",21.18951983,2.4537,-1.440138889,0.05544]
["LC50","[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate","CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C",2.2,1,"Bluegill","training set",31.23232548,2.55443,8.537270432,0.01989]
["LC50","Chlorendate dimethyl","COC(=O)C1C(C(=O)OC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",2.24,1,"Bluegill","training set",70.37557559,3.57038,2.944758755,0]
["LC50","Sulfluramid","CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",2.25,1,"Bluegill","training set",64.57142177,4.8446,0,0.03381]
["LC50","Flufenacet","CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2",2.26,1,"Bluegill","training set",38.76480857,4.89697,4.028595124,0]
["LC50","1-Chloronaphthalene","Clc1cccc2ccccc12",2.3,1,"Bluegill","training set",18.71294991,3.4932,19.38716049,0]
["LC50","1,3-Dichloro-5,5-dimethylhydantoin","CC1(C)N(Cl)C(=O)N(Cl)C1=O",2.33,1,"Bluegill","training set",28.69479849,0.93479,-0.125257202,0]
["LC50","p-Chloroaniline","Nc1ccc(Cl)cc1",2.4,1,"Bluegill","training set",16.07293021,3.03049,10.28250343,0.10714]
["LC50","MGK-264","CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O",2.4,1,"Bluegill","training set",21.90891837,3.16998,4.558025951,0]
["LC50","Myclobutanil","CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2",2.4,1,"Bluegill","training set",29.15287111,3.64949,16.68408429,0]
["LC50","3-Chlorobiphenyl","Clc1cccc(c1)c2ccccc2",2.4,1,"Bluegill","training set",20.71294991,4.0554,23.39890262,0]
["LC50","Flamprop-methyl","COC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2",2.4,1,"Bluegill","training set",34.89838145,4.44838,13.40197339,0]
["LC50","Quaternary ammonium compounds, C12-16-alkyl[(dichlorophenyl)methyl]dimethyl, chlorides","CNC(=O)Oc1cc(C)c(C)cc1Cl",2.44,1,"Bluegill","training set",23.62186828,2.21302,7.79942882,0.03914]
["LC50","2,7,8,9-Tricyclazole","Cc1cccc2sc3nncn3c12",2.46,1,"Bluegill","training set",20.20769394,2.7824,13.90662373,0]
["LC50","Vernolate","CCCSC(=O)N(CCC)CCC",2.5,1,"Bluegill","training set",20.26220238,2.80469,0.551435185,0]
["LC50","Flufenpyr-ethyl","CCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl",2.5,1,"Bluegill","training set",44.53896321,4.82016,-1.453782357,0]
["LC50","Cybutryne","CSc1nc(NC2CC2)nc(NC(C)(C)C)n1",2.6,1,"Bluegill","training set",24.92765454,3.59377,2.50787037,0.05614]
["LC50","DIBENZOFURAN","o1c2ccccc2c3ccccc13",2.6,1,"Bluegill","training set",13.77446904,3.51209,20.51425926,0]
["LC50","Ethyl 1-naphthaleneacetate","CCOC(=O)Cc1cccc2ccccc12",2.68,1,"Bluegill","training set",17.54893807,3.17929,17.17994268,0]
["LC50","Terbutryn","CCNc1nc(NC(C)(C)C)nc(SC)n1",2.7,1,"Bluegill","training set",23.92765454,3.45127,2.397314815,0.06019]
["LC50","2-Hydroxyethyl octyl sulfide","CCCCCCCCSCCO",2.8,1,"Bluegill","training set",18.90222207,3.0724,0,0.03739]
["LC50","Dicrotophos","COP(=O)(OC)OC(=CC(=O)N(C)C)C",2.8,1,"Bluegill","training set",24.88273928,0.57598,1.199944798,0]
["LC50","Diuron","CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",2.8,1,"Bluegill","training set",30.92032945,3.28498,9.889138917,0.04066]
["LC50","Alachlor","CCc1cccc(CC)c1N(COC)C(=O)CCl",2.8,1,"Bluegill","training set",27.62186828,3.74808,9.943458102,0]
["LC50","4-Aminopyridine","Nc1ccncc1",2.82,1,"Bluegill","training set",7.719960603,0.6638,7.583333333,0.11429]
["LC50","Oryzalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]",2.88,1,"Bluegill","training set",35.21448846,2.00869,-0.256324851,0.05449]
["LC50","Cinnamaldehyde","O=C\\C=C\\c1ccccc1",2.99,1,"Bluegill","training set",10.77446904,1.94988,14.77529337,0]
["LC50","Tetraconazole","FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl",3,1,"Bluegill","training set",46.28848631,4.2432,11.77714346,0]
["LC50","Furanace","OCc1cccc(\\C=C\\c2oc(cc2)[N+](=O)[O-])n1",3,1,"Bluegill","training set",21.81783674,2.42127,12.52595252,0.03236]
["LC50","Bromadiolone","OC(CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3)c4ccc(cc4)c5ccc(Br)cc5",3,1,"Bluegill","training set",81.35596693,7.47097,38.40867517,0.02646]
["LC50","1,2,4-TRICHLOROBENZENE","Clc1ccc(Cl)c(Cl)c1",3.02,1,"Bluegill","training set",32.13884972,3.6468,11.85843621,0]
["LC50","C10-16-Alkyldimethylamines oxides","CCCCCCCCCCCCC[N+](C)(C)[O-]",3.13,1,"Bluegill","training set",18.13444934,4.8716,0,0]
["LC50","2-Dodecylbenzenesulfonate","CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-]",3.19,1,"Bluegill","training set",30.45116015,5.56799,7.54667398,0]
["LC50","S-Metolachlor","CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl",3.2,1,"Bluegill","training set",28.62186828,3.69941,9.934618108,0]
["LC50","4-(2-Methyl-4-chlorophenoxy)butyric acid","Cc1cc(Cl)ccc1OCCCC(=O)O",3.3,1,"Bluegill","training set",25.03635701,3.40101,8.727417529,0.03744]
["LC50","N-(ALPHA-(NITROETHYL)BENZYL) ETHYLENEDIAMINE","CC(C(NCCN)c1ccccc1)[N+](=O)[O-]",3.42,1,"Bluegill","training set",18.62887897,0.4591,10.32051154,0.09013]
["LC50","Fenhexamid","CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl",3.42,1,"Bluegill","training set",36.33481819,5.44188,7.261885673,0.05466]
["LC50","Thiazopyr","COC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F",3.5,1,"Bluegill","training set",41.90687241,4.3173,-4.17597301,0]
["LC50","Crotonaldehyde","C\\C=C\\C=O",3.5,1,"Bluegill","training set",5.774469036,0.92148,3.881944444,0]
["LC50","Diethatyl-ethyl","CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC",3.5,1,"Bluegill","training set",31.39633732,3.70728,8.829128095,0]
["LC50","RDX (Cyclonite)","[O-][N+](=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-]",3.6,1,"Bluegill","training set",21.80669602,-2.0694,0,0]
["LC50","1,3-Dichloropropene","ClC\\C=C\\Cl",3.7,1,"Bluegill","training set",20.42589982,1.90389,4.530435528,0]
["LC50","Propanil","CCC(=O)Nc1ccc(Cl)c(Cl)c1",3.7,1,"Bluegill","training set",29.56034915,4.17588,10.1857522,0.04252]
["LC50","Boscalid","Clc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl",3.7,1,"Bluegill","training set",39.92032945,5.92458,27.60746048,0.02199]
["LC50","Sodium 2-mercaptobenzothiolate","[S-]C1Nc2ccccc2S1",3.8,1,"Bluegill","training set",22.61548638,2.0347,11.98783951,0.04485]
["LC50","4-Chlorophenol","Oc1ccc(Cl)cc1",3.8,1,"Bluegill","training set",16.48741894,2.41619,9.008058985,0.06462]
["LC50","Dichloro-1-propene, mixt. with 1,2-dichloropropane","CCC",3.9,1,"Bluegill","training set",3,1.4163,0,0]
["LC50","Imazalil","Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1",3.99,1,"Bluegill","training set",35.92032945,4.12408,22.19263299,0]
["LC50","Monocrotophos","CNC(=O)C=C(C)OP(=O)(OC)OC",4,1,"Bluegill","training set",23.88273928,0.23378,1.038509613,0.04587]
["LC50","Piperonylbutoxide","CCCCOCCOCCOCc1cc2OCOc2cc1CCC",4,1,"Bluegill","training set",27.87234518,3.87899,8.211357783,0]
["LC50","Bromoxynil","Oc1c(Br)cc(cc1Br)C#N",4,1,"Bluegill","training set",98.65063092,2.85509,9.008878601,0.04318]
["LC50","Bromuconazole","Clc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2",4.2,1,"Bluegill","training set",80.53840055,3.72829,14.84312214,0]
["LC50","Benzothiazole 2-methyl mercapto","CSc1nc2ccccc2s1",4.2,1,"Bluegill","training set",23.61548638,2.88098,13.40625514,0]
["LC50","2-Chlorobenzaldehyde","Clc1ccccc1C=O",4.25,1,"Bluegill","training set",17.48741894,2.12089,10.64349108,0]
["LC50","Methoxyfenozide","COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C",4.3,1,"Bluegill","training set",30.04336771,3.38806,14.72819147,0.01839]
["LC50","1,4-Dichlorobenzene","Clc1ccc(Cl)cc1",4.3,1,"Bluegill","training set",23.42589982,2.9934,11.97389575,0]
["LC50","Fatty alcohols","CCCCCCCCO",4.31,1,"Bluegill","training set",9.774469036,2.3392,0,0.04852]
["LC50","Bicyclo[2.2.1]heptane-2-carbonitrile, 5-chloro-6-[[[(methylamino)carbonyl]oxy]imino]-, (1R,2S,4S,5S)-rel-","CNC(=O)O\\N=C/1\\[C@@H](Cl)[C@H]2C[C@@H](C#N)[C@@H]1C2",4.4,1,"Bluegill","training set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Isoxaflutole","CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F",4.5,1,"Bluegill","training set",38.0917419,3.91339,1.282579942,0]
["LC50","Propazine","CC(C)Nc1nc(Cl)nc(NC(C)C)n1",4.5,1,"Bluegill","training set",24.51285141,2.97598,2.21537037,0.06812]
["LC50","Trichloromelamine","ClNc1nc(NCl)nc(NCl)n1",4.5,1,"Bluegill","training set",37.29873153,2.78427,1.996532922,0.15429]
["LC50","Chlorobenzene","Clc1ccccc1",4.5,1,"Bluegill","training set",14.71294991,2.34,12.00028121,0]
["LC50","1,1'-methylenedi-2-naphthol","Oc1ccc2ccccc2c1Cc3c(O)ccc4ccccc34",4.59,1,"Bluegill","training set",24.54893807,5.60329,29.64447531,0.03733]
["LC50","Dazomet, sodium salt","CN1CN(C)C(=S)S[CH-]1",4.6,1,"Bluegill","training set",21.97546668,0.95849,1.840833333,0]
["LC50","Cycloate","CCSC(=O)N(CC)C1CCCCC1",4.6,1,"Bluegill","training set",21.26220238,2.94719,0.575833333,0]
["LC50","Sulfallate","CCN(CC)C(=S)SCC(=C)Cl",4.65,1,"Bluegill","training set",32.32843629,3.02499,7.521216441,0]
["LC50","Propoxur","CNC(=O)Oc1ccccc1OC(C)C",4.8,1,"Bluegill","training set",17.68338741,2.29078,7.543455215,0.03625]
["LC50","Sulcofuron-sodium","[O-]S(=O)(=O)c1cc(Cl)ccc1Oc2ccc(Cl)cc2NC(=O)Nc3ccc(Cl)c(Cl)c3",4.8,1,"Bluegill","training set",72.57185845,8.25336,21.18878981,0.03918]
["LC50","Chloroneb","COc1cc(Cl)c(OC)cc1Cl",4.9,1,"Bluegill","training set",28.97483789,3.51139,8.809821674,0]
["LC50","Chlorbromuron","CON(C)C(=O)Nc1ccc(Br)c(Cl)c1",5,1,"Bluegill","training set",68.23993937,3.32568,9.639765605,0.03786]
["LC50","1,3-Dichlorobenzene","Clc1cccc(Cl)c1",5,1,"Bluegill","training set",23.42589982,2.9934,11.95889575,0]
["LC50","1-Decanol","CCCCCCCCCCO",5.05,1,"Bluegill","training set",11.77446904,3.1194,0,0.03914]
["LC50","Hexaconazole","CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl",5.1,1,"Bluegill","training set",37.28030976,3.3218,13.57515332,0.027]
["LC50","Fenson","Clc1ccc(OS(=O)(=O)c2ccccc2)cc1",5.1,1,"Bluegill","training set",33.16411005,4.12238,17.51634403,0]
["LC50","N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl}-2-(trifluoromethyl)benzamide","FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1",5.17,1,"Bluegill","training set",44.21964438,4.086,3.627340972,0.02755]
["LC50","N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine","C(Nc1ncnc2c1ncn2C3CCCCO3)c4ccccc4",5.2,1,"Bluegill","training set",25.57437054,3.72718,17.19809537,0.02168]
["LC50","alpha-Pinene","CC1=CCC2CC1C2(C)C",5.28,1,"Bluegill","training set",10,2.92489,4.080439815,0]
["LC50","Flutolanil","CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1",5.4,1,"Bluegill","training set",29.41505079,5.02699,9.866082808,0.02623]
["LC50","Nicotine","CN1CCC[C@H]1c2cccnc2",5.45,1,"Bluegill","training set",12.7199606,1.5072,9.350778534,0]
["LC50","1,2-Dichlorobenzene","Clc1ccccc1Cl",5.6,1,"Bluegill","training set",23.42589982,2.9934,11.92648834,0]
["LC50","Triticonazole","CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3",5.6,1,"Bluegill","training set",31.56735985,3.38349,17.61882432,0.02263]
["LC50","N-methyl-N-1-naphthyl-2-fluoroacetamide","CN(C(=O)CF)c1cccc2ccccc12",5.6,1,"Bluegill","training set",18.63649348,3.53308,15.5641943,0]
["LC50","Naphthenic acids","CCC1CCC(CCC(=O)O)C1",5.6,1,"Bluegill","training set",13.54893807,2.91139,-0.643566232,0.0406]
["LC50","Oxamyl","CNC(=O)O\\N=C(/SC)\\C(=O)N(C)C",5.6,1,"Bluegill","training set",23.53110105,-0.14522,-0.410619069,0.0446]
["LC50","Tebuconazole","CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2",5.7,1,"Bluegill","training set",30.56735985,3.3415,14.58749998,0.02392]
["LC50","n-Nitrosodiphenylamine","O=NN(c1ccccc1)c2ccccc2",5.8,1,"Bluegill","training set",16.49442964,3.51909,20.17851096,0]
["LC50","Furfural","O=Cc1occc1",5.8,1,"Bluegill","training set",8.548938071,1.06049,5.778240741,0]
["LC50","p-Bromodiphenyl ether","Brc1ccc(Oc2ccccc2)cc1",5.9,1,"Bluegill","training set",58.03255983,4.74219,21.48153752,0]
["LC50","Dimethyl dioctyl ammonium chloride","CCCCCCCC[N+](C)(C)CCCCCCCC",5.9,1,"Bluegill","training set",19.3599803,5.7838,0,0]
["LC50","Desmedipham","CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",6,1,"Bluegill","training set",25.81783674,4.56477,15.6675246,0.04798]
["LC50","DIMETHOATE","CNC(=O)CSP(=S)(OC)OC",6,1,"Bluegill","training set",32.58930729,0.88739,0.177111626,0.05021]
["LC50","o-Phenylphenate, sodium","[O-]c1ccccc1c2ccccc2",6.1,1,"Bluegill","training set",13.77446904,3.74589,18.58036659,0]
["LC50","Chlorpropham","CC(C)OC(=O)Nc1cccc(Cl)c1",6.3,1,"Bluegill","training set",23.62186828,3.49498,9.466350781,0.03914]
["LC50","2,4-DIMETHYLPHENOL","Cc1ccc(O)c(C)c1",6.3,1,"Bluegill","training set",9.774469036,1.87354,8.058703704,0.04852]
["LC50","1,2,3,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1",6.4,1,"Bluegill","training set",40.85179963,4.3002,11.70131001,0]
["LC50","Dimethenamid","COCC(C)N(C(=O)CCl)c1c(C)csc1C",6.4,1,"Bluegill","training set",32.74962132,2.73883,6.714171811,0]
["LC50","Fluridone","CN1C=C(C(=O)C(=C1)c2cccc(c2)C(F)(F)F)c3ccccc3",6.5,1,"Bluegill","training set",29.64058175,4.12927,17.71571244,0]
["LC50","2-CHLOROPHENOL","Oc1ccccc1Cl",6.6,1,"Bluegill","training set",16.48741894,2.41619,8.960651578,0.06462]
["LC50","2-Methyl-4-chlorophenoxyacetic acid","Cc1cc(Cl)ccc1OCC(=O)O",6.6,1,"Bluegill","training set",23.03635701,2.62081,7.833667293,0.04498]
["LC50","4-Nitrophenol","Oc1ccc(cc1)[N+](=O)[O-]",6.6,1,"Bluegill","training set",12.68338741,1.72129,5.05962963,0.06091]
["LC50","Chlorthal-dimethyl","COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl",6.7,1,"Bluegill","training set",51.94967577,3.84179,5.248042503,0]
["LC50","Dichlobenil","Clc1cccc(Cl)c1C#N",6.72,1,"Bluegill","training set",25.78588012,2.93129,11.8665192,0]
["LC50","Pentachloroethane","ClC(Cl)C(Cl)(Cl)Cl",7.2,1,"Bluegill","training set",45.56474954,3.1603,0,0]
["LC50","2,4-D butyric acid","OC(=O)CCCOc1ccc(Cl)cc1Cl",7.48,1,"Bluegill","training set",32.74930692,3.97168,9.154589168,0.0403]
["LC50","2-(Tridecyloxy)ethanol","CCCCCCCCCCCCCOCCO",7.5,1,"Bluegill","training set",18.54893807,4.3063,0,0.02723]
["LC50","Terbuthylazine","CCNc1nc(Cl)nc(NC(C)(C)C)n1",7.5,1,"Bluegill","training set",24.51285141,2.97758,2.199444444,0.06812]
["LC50","Dimethyl sulfate","COS(=O)(=O)OC",7.5,1,"Bluegill","training set",16.22562918,-0.1622,0,0]
["LC50","Diphacinone","O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O",7.61,1,"Bluegill","training set",28.32340711,4.03469,26.30561099,0]
["LC50","2-Ethylhexyl (2R)-2-(2,4-dichlorophenoxy)propanoate","CCCCC(CC)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl",7.7,1,"Bluegill","training set",39.74930692,6.25498,9.480289705,0]
["LC50","Pebulate","CCCCN(CC)C(=O)SCCC",7.9,1,"Bluegill","training set",20.26220238,2.80469,0.544259259,0]
["LC50","Methyleugenol","COc1ccc(CC=C)cc1OC",8.1,1,"Bluegill","training set",14.54893807,2.85928,14.10554556,0]
["LC50","Halofenozide","CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2",8.4,1,"Bluegill","training set",32.98184858,3.89409,18.22730079,0.02214]
["LC50","Xylene","Cc1cccc(C)c1",8.6,1,"Bluegill","training set",8,1.74264,11.125,0]
["LC50","Forchlorfenuron","Clc1cc(NC(=O)Nc2ccccc2)ccn1",8.8,1,"Bluegill","training set",26.56735985,4.17717,17.00818224,0.05853]
["LC50","Methyl 2-aminobenzoate","COC(=O)c1ccccc1N",9.12,1,"Bluegill","training set",12.90891837,1.02379,7.245462963,0.08858]
["LC50","Ethyl 4-aminobenzoate","CCOC(=O)c1ccc(N)cc1",9.2,1,"Bluegill","training set",13.90891837,1.41389,7.505276361,0.08016]
["LC50","Linuron","CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1",9.2,1,"Bluegill","training set",32.69479849,3.21658,9.455060775,0.04044]
["LC50","Acrylonitrile","C=CC#N",9.3,1,"Bluegill","training set",4.359980301,0.68838,5.993055556,0]
["LC50","Butafenacil","CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C",9.3,1,"Bluegill","training set",49.58585714,3.66997,3.850676216,0]
["LC50","Dimethomorph","COc1ccc(cc1OC)\\C(=C\\C(=O)N2CCOCC2)\\c3ccc(Cl)cc3",9.53,1,"Bluegill","training set",38.17080635,3.69888,21.25997692,0]
["LC50","2-(2,4,5-Trichlorophenoxy)propionic acid","CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O",9.6,1,"Bluegill","training set",40.46225683,4.23338,8.11799234,0.04315]
["LC50","Methoprotryne","COCCCNc1nc(NC(C)C)nc(SC)n1",9.8,1,"Bluegill","training set",26.70212358,3.07777,2.36998714,0.05685]
["LC50","Triton X-100","CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",10,1,"Bluegill","training set",19.54893807,4.27229,10.35644038,0.02554]
["LC50","4-Chloropyridine hydrochloride","Clc1ccncc1",10,1,"Bluegill","training set",15.07293021,1.735,9.168552812,0]
["LC50","Cresols","Cc1ccc(O)cc1",10,1,"Bluegill","training set",8.774469036,1.79081,8.591111111,0.05509]
["LC50","2-Ethyl-1-hexanol","CCCCC(CC)CO",10,1,"Bluegill","training set",9.774469036,2.1951,0,0.04852]
["LC50","Triadimefon","CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2",10,1,"Bluegill","training set",30.34182888,3.97778,12.60192066,0]
["LC50","Maleic hydrazide","O=C1NNC(=O)C=C1",10,1,"Bluegill","training set",10.26889867,-1.13632,1.728425926,0.13833]
["LC50","Benzyl alcohol","OCc1ccccc1",10,1,"Bluegill","training set",8.774469036,0.8394,10.48935185,0.05509]
["LC50","Prometryn","CSc1nc(NC(C)C)nc(NC(C)C)n1",10,1,"Bluegill","training set",23.92765454,3.44967,2.413240741,0.06019]
["LC50","Proxan-sodium","CC(C)OC(=S)[S-]",10,1,"Bluegill","training set",20.02997511,1.2432,1.388888889,0]
["LC50","Metolachlor","CCc1cccc(C)c1N(C(C)COC)C(=O)CCl",10,1,"Bluegill","training set",28.62186828,3.69941,9.934618108,0]
["LC50","Dimethenamid-P","COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C",10,1,"Bluegill","training set",32.74962132,2.73883,6.714171811,0]
["LC50","4-Chloropyridine 1-oxide","[O-][n+]1ccc(Cl)cc1",10,1,"Bluegill","training set",16.84739924,0.9734,8.00383059,0]
["LC50","3-Chloro-4-methylaniline hydrochloride","Cc1ccc(N)cc1Cl",10.5,0,"Bluegill","training set",17.07293021,3.05851,9.750096022,0.09466]
["LC50","Bromomethane","CBr",11,0,"Bluegill","training set",45.25809079,1.0111,0,0]
["LC50","Methanesulfonyl chloride","CS(=O)(=O)Cl",11,0,"Bluegill","training set",20.38964102,1.2656,0,0]
["LC50","Thiophanate methyl","COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",11.06,0,"Bluegill","training set",38.79330342,1.99028,9.387328069,0.0979]
["LC50","Bronopol","OCC(Br)(CO)[N+](=O)[O-]",11.17,0,"Bluegill","training set",55.71594723,-0.8021,0,0.14411]
["LC50","Phenol","Oc1ccccc1",11.5,0,"Bluegill","training set",7.774469036,1.76279,9.034444444,0.06369]
["LC50","Isooctyl(2,4-dichlorophenoxy) acetate","CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl",11.5,0,"Bluegill","training set",38.74930692,5.86648,9.459314648,0]
["LC50","Trimethacarb","CNC(=O)Oc1cc(C)c(C)c(C)c1",11.6,0,"Bluegill","training set",15.90891837,1.58764,7.355986867,0.03587]
["LC50","Napropamide","CCN(CC)C(=O)C(C)Oc1cccc2ccccc12",12,0,"Bluegill","training set",21.90891837,4.21018,16.87636674,0]
["LC50","Sulfometuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2",12.5,0,"Bluegill","training set",36.44001942,2.26992,6.355192835,0.04652]
["LC50","Paraquat dichloride","C[n+]1ccc(cc1)c2cc[n+](C)cc2",13,0,"Bluegill","training set",14.7199606,3.45158,19.21981481,0]
["LC50","Toluene","Cc1ccccc1",13,0,"Bluegill","training set",7,1.71462,11.58333333,0]
["LC50","Thiabendazole","c1ccc2[nH]c(nc2c1)c3cscn3",13,0,"Bluegill","training set",21.20769394,3.06328,16.49506346,0.03365]
["LC50","3-(Hexahydro-4,7-methanoindan-5-yl)-1,1-dimethylurea","CN(C)C(=O)NC1CC2CC1C3CCCC23",13,0,"Bluegill","training set",17.49442964,1.68029,0.089904573,0.02929]
["LC50","Picloram, technical grade","Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",13.5,0,"Bluegill","training set",38.4077484,2.29059,2.76159465,0.13832]
["LC50","Fluometuron","CN(C)C(=O)Nc1cccc(c1)C(F)(F)F",13.5,0,"Bluegill","training set",22.00056206,2.65588,3.341830121,0.04158]
["LC50","Diquat dibromide","C1C[n+]2ccccc2c3cccc[n+]13",13.9,0,"Bluegill","training set",14.7199606,3.39118,19.59685185,0]
["LC50","Ethyl dipropylthiocarbamate","CCCN(CCC)C(=O)SCC",14,0,"Bluegill","training set",19.26220238,2.41459,0.533518519,0]
["LC50","9-Octadecenoic acid (Z)-, copper(2++) salt","CCCCCCCC\\C=C/CCCCCCCC(=O)[O-]",14,0,"Bluegill","training set",21.54893807,4.93388,3.727759859,0]
["LC50","Chlorfenac","OC(=O)Cc1c(Cl)ccc(Cl)c1Cl",14,0,"Bluegill","training set",37.68778779,3.50779,8.817135858,0.0483]
["LC50","2,3,6-Trichlorophenylacetic acid sodium salt","[O-]C(=O)Cc1c(Cl)ccc(Cl)c1Cl",14,0,"Bluegill","training set",37.68778779,2.17309,8.34867214,0]
["LC50","Pronamide","CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C",14,0,"Bluegill","training set",32.56034915,3.18298,17.20222113,0.03286]
["LC50","Dicyclopentadiene","C1C=CC2C3CC(C=C3)C12",14.2,0,"Bluegill","training set",10,2.23698,9.695092593,0]
["LC50","Fluroxypyr","Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl",14.3,0,"Bluegill","training set",34.97131166,2.30778,-0.316293969,0.12873]
["LC50","4-(4-(Acetyloxy)phenyl)-2-butanone","CC(=O)CCc1ccc(OC(=O)C)cc1",15,0,"Bluegill","training set",17.32340711,2.86818,8.649645692,0]
["LC50","Triadimenol","CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2",15,0,"Bluegill","training set",30.34182888,3.53569,12.97070483,0.02719]
["LC50","Flurprimidol","CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c2cncnc2",15.22,0,"Bluegill","training set",28.77503109,3.19409,9.986413255,0.02861]
["LC50","Simazine","CCNc1nc(Cl)nc(NCC)n1",16,0,"Bluegill","training set",22.51285141,2.19898,2.23037037,0.08088]
["LC50","Cyclanilide","OC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl",16,0,"Bluegill","training set",35.10928722,3.63068,7.856528143,0.06732]
["LC50","dichlormate","CNC(=O)OCc1cccc(Cl)c1Cl",16,0,"Bluegill","training set",31.33481819,2.10789,9.873226455,0.0424]
["LC50","Norflurazon","CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F",16.3,0,"Bluegill","training set",34.07349226,3.05367,6.067030839,0.03332]
["LC50","Diethyl Phthalate","CCOC(=O)c1ccccc1C(=O)OCC",16.7,0,"Bluegill","training set",19.09787614,2.00839,5.903932351,0]
["LC50","(2-chlorobenzylidene)propanedinitrile","Clc1ccccc1C=C(C#N)C#N",16.78,0,"Bluegill","training set",21.43291051,2.65406,15.50281781,0]
["LC50","Warfarin","CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3",17.5,0,"Bluegill","training set",26.09787614,4.18957,16.91977686,0.02222]
["LC50","Vinyl Acetate","CC(=O)OC=C",18,0,"Bluegill","training set",7.548938071,0.85308,3.928611111,0]
["LC50","Ryanodine","CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@@]15C",18.5,0,"Bluegill","training set",42.33020162,-1.8706,0,0]
["LC50","1,1,1,2-Tetrachloroethane","ClCC(Cl)(Cl)Cl",20,0,"Bluegill","training set",36.85179963,2.5954,0,0]
["LC50","Flutriafol","OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F",20,0,"Bluegill","training set",26.85849822,1.57969,13.48601106,0.02568]
["LC50","Mirex","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",20,0,"Bluegill","training set",114.5553989,6.223,0,0]
["LC50","CRESOL, ORTHO-","Cc1ccccc1O",20.78,0,"Bluegill","training set",8.774469036,1.84552,8.543703704,0.05509]
["LC50","Cyproconazole","CC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3",21,0,"Bluegill","training set",29.56735985,2.5243,13.96259074,0.02536]
["LC50","1,1,2,2-Tetrachloroethane","ClC(Cl)C(Cl)Cl",21,0,"Bluegill","training set",36.85179963,2.5938,0,0]
["LC50","Halosulfuron-methyl","COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",21,0,"Bluegill","training set",49.421868,1.50856,-0.753825195,0.04743]
["LC50","2-Chloroethanol","OCCCl",21.5,0,"Bluegill","training set",12.48741894,0.2175,0,0.15262]
["LC50","N'-(7-Chlorobicyclo[2.2.1]hept-2-yl)-N,N-dimethylurea","CN(C)C(=O)NC1CC2CCC1C2Cl",22,0,"Bluegill","training set",23.20737955,1.26149,0.082758916,0.03739]
["LC50","Formulated fenaminosulf","CN(C)c1ccc(cc1)N=NS(=O)(=O)[O-]",22,0,"Bluegill","training set",24.53110105,1.81039,8.022914725,0]
["LC50","Benzene","c1ccccc1",22.49,0,"Bluegill","training set",6,1.6866,12,0]
["LC50","Copper citrate","OC(=O)C[C@](O)(CC(=O)[O-])C(=O)O",22.5,0,"Bluegill","training set",18.42128325,-2.34931,-5.336666667,0.1524]
["LC50","Potassium oleate","CCCCCCCCC=CCCCCCCCC(=O)[O-]",23,0,"Bluegill","training set",21.54893807,4.93388,3.727759859,0]
["LC50","Paclobutrazol","CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n2cncn2",23.6,0,"Bluegill","training set",29.56735985,3.1223,14.45014928,0.02536]
["LC50","Clofentezine","Clc1ccccc1c2nnc(nn2)c3ccccc3Cl",24,0,"Bluegill","training set",36.86582102,4.81458,22.17399612,0]
["LC50","Pyridalyl","FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1",24,0,"Bluegill","training set",67.04131946,7.44397,14.49529602,0]
["LC50","Picloram-potassium","Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl",24,0,"Bluegill","training set",38.4077484,0.95589,2.230205761,0.09836]
["LC50","Isopropalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-]",24.3,0,"Bluegill","training set",26.17781705,4.53269,3.300182351,0]
["LC50","Butyl ether","CCCCOCCCC",24.7,0,"Bluegill","training set",9.774469036,2.6032,0,0]
["LC50","Simetryn","CCNc1nc(NCC)nc(SC)n1",25,0,"Bluegill","training set",21.92765454,2.67267,2.428240741,0.07024]
["LC50","Monuron","CN(C)C(=O)Nc1ccc(Cl)cc1",26,0,"Bluegill","training set",22.20737955,2.63158,10.02780609,0.04095]
["LC50","Pyrimethanil","Cc1cc(C)nc(Nc2ccccc2)n1",26.2,0,"Bluegill","training set",16.0799409,3.79613,15.46288738,0.03]
["LC50","Metalaxyl","COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C",27,0,"Bluegill","training set",23.45785644,2.09923,7.552943122,0]
["LC50","Oxycarboxin","CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1",28.1,0,"Bluegill","training set",27.58560948,3.14257,8.809305254,0.03197]
["LC50","Propham","CC(C)OC(=O)Nc1ccccc1",29,0,"Bluegill","training set",14.90891837,2.84158,9.534557823,0.03919]
["LC50","Cymoxanil","CCNC(=O)NC(=O)\\C(=N\\OC)\\C#N",29,0,"Bluegill","training set",17.76332831,-0.57571,-0.61811626,0.08482]
["LC50","1,3,5-Triethylhexahydro-s-triazine","CCN1CN(CC)CN(CC)C1",30.8,0,"Bluegill","training set",13.0799409,0.8382,0,0]
["LC50","Acifluorfen sodium","[O-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",31,0,"Bluegill","training set",40.4514078,3.40988,2.38436104,0]
["LC50","Quinclorac","OC(=O)c1c(Cl)ccc2cc(Cl)cnc12",31.6,0,"Bluegill","training set",32.33481819,3.20819,10.8978295,0.03877]
["LC50","Diphenamid","CN(C)C(=O)C(c1ccccc1)c2ccccc2",32,0,"Bluegill","training set",19.13444934,3.12389,21.9542517,0]
["LC50","HMX (Octogen)","[O-][N+](=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",32,0,"Bluegill","training set",29.07559469,-2.7592,0,0]
["LC50","Thidiazuron","O=C(Nc1ccccc1)Nc2cnns2",32,0,"Bluegill","training set",23.34214328,2.98027,12.39605183,0.06771]
["LC50","Butylamine","CCCCN",32,0,"Bluegill","training set",5.359980301,0.7452,0,0.13714]
["LC50","Ethylbenzene","CCc1ccccc1",32,0,"Bluegill","training set",8,2.249,11.86490741,0]
["LC50","Clethodim","CCSC(C)CC1CC(=C(C(=NOC\\C=C\\Cl)CC)C(=O)C1)O",33,0,"Bluegill","training set",39.52409035,4.93067,5.209611411,0.02328]
["LC50","Clomazone","CC1(C)CON(Cc2ccccc2Cl)C1=O",34,0,"Bluegill","training set",25.62186828,2.53439,10.86087117,0]
["LC50","Methamidophos","COP(=O)(N)SC",34,0,"Bluegill","training set",20.68708521,-0.2792,0,0.15238]
["LC50","Acetic acid, copper salt","CC(=O)O",34.5,0,"Bluegill","training set",5.548938071,0.32479,-0.833333333,0.15667]
["LC50","Cyclohexane","C1CCCCC1",34.72,0,"Bluegill","training set",6,2.3406,0,0]
["LC50","Epichlorohydrin","ClCC1CO1",35,0,"Bluegill","training set",13.48741894,0.624,0,0]
["LC50","Brucine","COc1cc2N3C4[C@@H]5C(CC3=O)OCC=C6CN7CC[C@]4([C@@H]7C[C@H]56)c2cc1OC",36,0,"Bluegill","training set",32.81783674,2.79687,12.0607036,0]
["LC50","Dimethyl (2aR,3S,4S,4aR,5S,7aS,8S,10R,10aS,10bR)-10-acetoxy-3,5-dihydroxy-4-[(1S,2S,6S,8S,9R,11S)-2-hydroxy-11-methyl-5,7,10-trioxatetracyclo[6.3.1.02,6.09,11]dodec-3-en-9-yl]-4-methyl-8-{[(2E)-2- methyl-2-butenoyl]oxy}octahydro-1H-furo[3',4':4,4a]naphtho[1,8-bc]furan-5,10a(8H)-dicarboxylate","COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C",37,0,"Bluegill","training set",63.39150457,-3.48362,0,0]
["LC50","2-Hydroxypropyl methanethiosulfonate","CC(O)CSS(=O)(=O)C",38.2,0,"Bluegill","training set",23.57891318,1.1408,0,0.07148]
["LC50","Sodium dimethyldithiocarbamate","CN(C)C(=S)[S-]",38.5,0,"Bluegill","training set",18.61548638,0.3798,1.694444444,0]
["LC50","1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol","OCCN1CN(CCO)CN(CCO)C1",39,0,"Bluegill","training set",18.40334801,-2.2446,0,0.10556]
["LC50","Butopyronoxyl","CCCCOC(=O)C1=CC(=O)CC(C)(C)O1",39.5,0,"Bluegill","training set",19.09787614,2.14168,0.601958328,0]
["LC50","Metobromuron","CON(C)C(=O)Nc1ccc(Br)cc1",40,0,"Bluegill","training set",59.52698946,2.67228,9.783641109,0.0381]
["LC50","1,1,2-Trichloroethane","ClCC(Cl)Cl",40,0,"Bluegill","training set",28.13884972,2.0289,0,0]
["LC50","Ethylenediaminetetraacetic acid","OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O",41,0,"Bluegill","training set",26.91571289,-1.83731,-4.910114219,0.12444]
["LC50","1-Naphthaleneacetic acid","OC(=O)Cc1cccc2ccccc12",41,0,"Bluegill","training set",15.54893807,2.70079,15.7432157,0.03397]
["LC50","Ethylene glycol monoethyl ether acetate","CCOCCOC(=O)C",41,0,"Bluegill","training set",11.32340711,0.81989,-0.254904573,0]
["LC50","Dichlorprop-isooctyl","CC(C)CCCCCOC(=O)C(C)Oc1ccc(Cl)cc1Cl",42,0,"Bluegill","training set",39.74930692,6.25498,9.462334045,0]
["LC50","Isoprene","CC(=C)C=C",42.54,0,"Bluegill","training set",5,1.60088,9.756944444,0]
["LC50","Butyl benzyl phthalate (BBP)","CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2",43,0,"Bluegill","training set",26.09787614,3.62939,16.27319973,0]
["LC50","Nitrobenzene","[O-][N+](=O)c1ccccc1",43,0,"Bluegill","training set",10.90891837,2.01569,8.07037037,0]
["LC50","p-Cymene","CC(C)c1ccc(C)cc1",44,0,"Bluegill","training set",10,2.83802,11.47222222,0]
["LC50","Trichloroethylene (TCE)","ClC=C(Cl)Cl",45,0,"Bluegill","training set",28.13884972,2.42789,4.1718107,0]
["LC50","Vinclozolin","CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C",47.5,0,"Bluegill","training set",36.10928722,3.47257,12.7898304,0]
["LC50","Primisulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2",48,0,"Bluegill","training set",49.99713405,2.90207,-0.555051984,0.0471]
["LC50","Lithium perfluorooctane sulfonate","[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",49,0,"Bluegill","training set",62.98591051,4.8123,0,0]
["LC50","Dimethyl phthalate","COC(=O)c1ccccc1C(=O)OC",50,0,"Bluegill","training set",17.09787614,1.22819,5.647037037,0]
["LC50","Diflubenzuron","Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2",50,0,"Bluegill","training set",33.98593686,3.77818,6.902124412,0.05651]
["LC50","Acephate","COP(=O)(NC(=O)C)SC",50,0,"Bluegill","training set",24.46155425,0.49389,-0.218710562,0.06152]
["LC50","Aldoxycarb","CNC(=O)O\\N=C\\C(C)(C)S(=O)(=O)C",53,0,"Bluegill","training set",23.94558978,0.97988,0.404481397,0.04635]
["LC50","Acetaldehyde","CC=O",53,0,"Bluegill","training set",3.774469036,0.43909,0.75,0]
["LC50","Pirimicarb","CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C",55,0,"Bluegill","training set",19.98885928,1.67762,1.94585034,0]
["LC50","1,1,1-Trichloroethane","CC(Cl)(Cl)Cl",58,0,"Bluegill","training set",28.13884972,2.3765,0,0]
["LC50","4,4-Dimethyloxazolidine","CC1(C)COCN1",59,0,"Bluegill","training set",8.134449337,0.3423,0,0.07083]
["LC50","2,4-Pentanedione","CC(=O)CC(=O)C",60.1,0,"Bluegill","training set",8.548938071,0.78839,-0.125,0]
["LC50","Bensulfuron-methyl","COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",63,0,"Bluegill","training set",40.98895749,1.57278,6.1943025,0.04389]
["LC50","Ethyl 3-aminobenzoate methanesulfonic acid salt","CCOC(=O)c1cccc(N)c1",64,0,"Bluegill","training set",13.90891837,1.41389,7.457058768,0.08016]
["LC50","S-Methoprene","COC(C)(C)CCC[C@H](C)C\\C=C\\C(=C\\C(=O)OC(C)C)\\C",66,0,"Bluegill","training set",24.32340711,5.14827,6.338367225,0]
["LC50","imazosulfuron","COC1CC(NC(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)N1)OC",74,0,"Bluegill","training set",46.87292993,0.30417,7.230002494,0.08595]
["LC50","1,1-Dichloroethene","ClC(=C)Cl",74,0,"Bluegill","training set",19.42589982,1.86139,5.19478738,0]
["LC50","Glycine, N-(hydroxymethyl)-, monosodium salt","OCNCC(=O)[O-]",75,0,"Bluegill","training set",9.683387408,-2.49041,-1.213842593,0.1746]
["LC50","Metribuzin","CSC1=NN=C(C(=O)N1N)C(C)(C)C",75.96,0,"Bluegill","training set",22.34214328,0.95498,0.94337963,0.07351]
["LC50","Endothall","OC(=O)C1C2CCC(O2)C1C(=O)O",77,0,"Bluegill","training set",16.87234518,0.18309,-2.111851852,0.09265]
["LC50","Benzonitrile","N#Cc1ccccc1",78,0,"Bluegill","training set",8.359980301,1.62449,11.87907407,0]
["LC50","(3,5-Dimethyl-1H-pyrazol-1-yl)methanol","Cc1cc(C)n(CO)n1",78,0,"Bluegill","training set",10.49442964,0.46924,3.868055556,0.05741]
["LC50","Propionic acid","CCC(=O)O",85.3,0,"Bluegill","training set",6.548938071,0.71489,-0.74537037,0.11778]
["LC50","Triprene","CCSC(=O)\\C=C(/C)\\C=C\\CC(C)CCCC(C)(C)OC",87,0,"Bluegill","training set",28.67669111,5.47637,7.726195288,0]
["LC50","Cyanamide","NC#N",88,0,"Bluegill","training set",3.719960603,-0.50761,1.25,0.26667]
["LC50","1,2-Ethanediol, diacetate","CC(=O)OCCOC(=O)C",90,0,"Bluegill","training set",13.09787614,0.34649,-0.73675548,0]
["LC50","Triclopyr triethylamine salt","OC(=O)COc1nc(Cl)c(Cl)cc1Cl",91,0,"Bluegill","training set",39.82223713,3.23988,5.258404457,0.04932]
["LC50","Sulfentrazone","CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl",93.8,0,"Bluegill","training set",51.32106944,4.26647,4.760886799,0.03074]
["LC50","Propoxycarbazone-sodium","CCCOC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C",94.2,0,"Bluegill","training set",39.98895749,2.23247,1.335672872,0]
["LC50","Thuringiensin","Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@@H](OC(C(O)C(OP(=O)(O)O)C(O)C(=O)O)C(=O)O)O[C@@H]4CO)[C@@H](O)[C@H]3O",95,0,"Bluegill","training set",69.16522698,-5.63612,-1.480217147,0.16212]
["LC50","Sulfosulfuron","CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3",96,0,"Bluegill","training set",50.83667113,3.04865,5.309190077,0.04047]
["LC50","Mesosulfuron-methyl","COC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",96.4,0,"Bluegill","training set",54.0256289,1.50697,2.27239219,0.05715]
["LC50","Mecoprop-P","C[C@@H](Oc1ccc(Cl)cc1C)C(=O)O",97,0,"Bluegill","training set",24.03635701,3.00931,7.85464235,0.04088]
["LC50","1,1-Dichloropropane","CCC(Cl)Cl",98,0,"Bluegill","training set",20.42589982,2.2001,0,0]
["LC50","Flazasulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1",98,0,"Bluegill","training set",43.30613214,2.24877,-0.714215872,0.05171]
["LC50","Flonicamid","FC(F)(F)c1ccncc1C(=O)NCC#N",98.8,0,"Bluegill","training set",22.36054236,1.07889,1.431788627,0.04305]
["LC50","Flucarbazone-sodium","COC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C",99.3,0,"Bluegill","training set",42.72062087,2.56427,-0.937537722,0]
["LC50","Dinotefuran","CN\\C(=N\\[N+](=O)[O-])\\NCC1CCOC1",99.3,0,"Bluegill","training set",17.76332831,-0.19951,0.182314815,0.08482]
["LC50","Terbucarb","CNC(=O)Oc1c(cc(C)cc1C(C)(C)C)C(C)(C)C",100,0,"Bluegill","training set",21.90891837,4.1266,7.779684902,0.02365]
["LC50","Triasulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1",100,0,"Bluegill","training set",45.51294963,2.61328,5.79000428,0.04721]
["LC50","Bentazone-sodium","CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O",100,0,"Bluegill","training set",25.17112075,1.72119,6.716884921,0]
["LC50","Oxytetracycline hydrochloride (internal use)","CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O",100,0,"Bluegill","training set",40.69018192,-1.49843,-4.537685411,0.12358]
["LC50","Daminozide","CN(C)NC(=O)CCC(=O)O",100,0,"Bluegill","training set",14.04336771,-0.32211,-1.239531368,0.1049]
["LC50","1-Butanol","CCCCO",100,0,"Bluegill","training set",5.774469036,0.7788,0,0.09222]
["LC50","Ethylene glycol monomethyl ether","COCCO",100,0,"Bluegill","training set",6.548938071,-0.3749,0,0.11778]
["LC50","cis-7,8-Epoxy-2-methyloctadecane","CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C",100,0,"Bluegill","training set",20.77446904,6.501,0,0]
["LC50","Chlormequat chloride","C[N+](C)(C)CCCl",100,0,"Bluegill","training set",15.07293021,0.9314,0,0]
["LC50","2,6-difluorobenzoic acid","OC(=O)c1c(F)cccc1F",100,0,"Bluegill","training set",15.55302635,1.63139,-1.723148148,0.06183]
["LC50","2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F",100,0,"Bluegill","training set",50.99364958,3.14089,0.987136673,0]
["LC50","4-Chlorophenylurea","NC(=O)Nc1ccc(Cl)cc1",100,0,"Bluegill","training set",20.20737955,2.02868,9.202036057,0.12959]
["LC50","Aminopyralid","Nc1cc(Cl)nc(C(=O)O)c1Cl",100,0,"Bluegill","training set",29.69479849,1.63719,3.051995885,0.14175]
["LC50","Acrylamide","NC(=O)C=C",100,0,"Bluegill","training set",6.134449337,-0.18222,3.659722222,0.18095]
["LC50","Hymexazol","CC1=CC(=O)NO1",100,0,"Bluegill","training set",8.908918372,-0.30052,1.821759259,0.08452]
["LC50","Fosamine ammonium","CCOP(=O)([O-])C(=O)N",100,0,"Bluegill","training set",18.10827024,-1.72701,-1.303070988,0.13872]
["LC50","Kinoprene","CC(C)CCCC(C)C\\C=C\\C(=C\\C(=O)OCC#C)\\C",100,0,"Bluegill","training set",21.54893807,4.68366,13.358529,0]
["LC50","Thifensulfuron-methyl","COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",100,0,"Bluegill","training set",43.7022218,1.65229,1.652842579,0.05077]
["LC50","Hydroprene","CCOC(=O)\\C=C(/C)\\C=C\\CC(C)CCCC(C)C",100,0,"Bluegill","training set",20.54893807,4.99077,6.409418102,0]
["LC50","Bromacil","CCC(C)N1C(=O)NC(=C(Br)C1=O)C",100,0,"Bluegill","training set",59.52698946,1.48728,1.254488431,0.0381]
["LC50","Maleic hydrazide, potassium salt","[O-]C1=CCC(=O)N=N1",100,0,"Bluegill","training set",10.26889867,-0.26932,0.420555556,0]
["LC50","Metaldehyde","CC1OC(C)OC(C)OC(C)O1",100,0,"Bluegill","training set",15.09787614,1.4504,0,0]
["LC50","Diethylthiophosphate","CCOP(=S)(O)OCC",100,0,"Bluegill","training set",23.10157395,0.9468,0,0.0663]
["LC50","Hexazinone","CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C",100,0,"Bluegill","training set",20.98885928,1.21978,-0.281148668,0]
["LC50","2-(4,5-Dihydro-4-methyl-4-isopropyl-5-oxo-1H-imidazol-2-yl)-5-methyl-3-pyridinecarboxylic acid monoammonium salt","CC(C)[C@@]1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)[O-]",100,0,"Bluegill","training set",23.40334801,-0.26739,2.332895776,0.02738]
["LC50","Bromacil lithium salt","CCC(C)N1C(=O)[N-]C(=C(Br)C1=O)C",100,0,"Bluegill","training set",59.52698946,2.27138,0.917682876,0]
["LC50","Bispyribac-sodium","COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1",102,0,"Bluegill","training set",38.63567349,3.02945,4.99987156,0]
["LC50","Terbacil","CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C",102.9,0,"Bluegill","training set",23.98184858,1.33118,1.019764232,0.04104]
["LC50","Penoxsulam","COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12",103,0,"Bluegill","training set",51.31022042,4.24297,-0.912051942,0.02317]
["LC50","Dalapon","CC(Cl)(Cl)C(=O)O",105,0,"Bluegill","training set",23.97483789,1.49869,-0.611539781,0.10187]
["LC50","Imidacloprid","[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2",105,0,"Bluegill","training set",28.06178949,0.76929,8.288522858,0.03601]
["LC50","Tebuthiuron","CNC(=O)N(C)c1nnc(s1)C(C)(C)C",106,0,"Bluegill","training set",23.34214328,2.14147,2.013090042,0.03597]
["LC50","2-Chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydro-1(2H)-pyrimidinyl]benzamide","CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl",108,0,"Bluegill","training set",57.16114589,3.27767,-5.837308218,0.02239]
["LC50","Imazethapyr","CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",110,0,"Bluegill","training set",24.40334801,1.60169,3.196448491,0.04928]
["LC50","2,4-D, triethylamine salt","OC(=O)COc1ccc(Cl)cc1Cl",113,0,"Bluegill","training set",30.74930692,3.19148,8.26879075,0.04874]
["LC50","Thiamethoxam","CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]",114,0,"Bluegill","training set",35.96401156,0.61689,5.07399337,0]
["LC50","Ethephon","OP(=O)(O)CCCl",115,0,"Bluegill","training set",22.68677081,0.04129,0,0.17732]
["LC50","Clothianidin","CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1",117,0,"Bluegill","training set",32.18954252,0.24689,4.850571932,0.08224]
["LC50","Imazamox","COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",119,0,"Bluegill","training set",26.17781705,0.84619,2.597578027,0.04949]
["LC50","Schradan","CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C",120,0,"Bluegill","training set",32.06415591,-1.218,0,0]
["LC50","2,6-Dichlorobenzoic acid","OC(=O)c1c(Cl)cccc1Cl",120,0,"Bluegill","training set",27.97483789,2.65999,7.58920439,0.05534]
["LC50","6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid","Nc1nc(nc(C(=O)O)c1Cl)C2CC2",120,0,"Bluegill","training set",24.34182888,2.06657,0.658089849,0.11369]
["LC50","Disodium cyanodithioimidocarbonate","[S-]C(=NC#N)[S-]",120,0,"Bluegill","training set",18.97546668,-0.11882,2.898148148,0]
["LC50","Clopyralid, monoethanolamine salt","OC(=O)c1nc(Cl)ccc1Cl",125.4,0,"Bluegill","training set",28.33481819,2.05499,4.940514403,0.05837]
["LC50","Amicarbazone","CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N",128.5,0,"Bluegill","training set",20.34883958,1.07328,-0.844343348,0.09118]
["LC50","L-Lactic acid","C[C@H](O)C(=O)O",130,0,"Bluegill","training set",8.323407107,-0.31431,-1.185185185,0.19583]
["LC50","Trinexapac-ethyl","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1",130,0,"Bluegill","training set",21.87234518,1.47988,-1.544513705,0.03226]
["LC50","Mesotrione","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]",130,0,"Bluegill","training set",34.90901659,2.02749,-0.357076378,0]
["LC50","Pymetrozine","CC1=NNC(=O)N(C1)\\N=C\\c2cccnc2",134,0,"Bluegill","training set",18.57437054,0.71227,9.937228993,0.0337]
["LC50","Diclosulam","CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl",136,0,"Bluegill","training set",52.17900561,4.69406,8.223102917,0.02623]
["LC50","1,2-Dichloroethene","ClC=CCl",140,0,"Bluegill","training set",19.42589982,1.86139,4.472565158,0]
["LC50","Fenridazone-sodium","CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)C(=O)[O-]",141.3,0,"Bluegill","training set",28.75631762,1.42597,8.620501644,0]
["LC50","Nithiazine","[O-][N+](=O)\\C=C/1\\NCCCS1",142,0,"Bluegill","training set",18.39665171,0.57369,2.122752058,0.06]
["LC50","Orthosulfamuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1",142,0,"Bluegill","training set",41.93444906,1.79116,6.237668203,0.06099]
["LC50","Ethametsulfuron-methyl","CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1",150,0,"Bluegill","training set",40.93444906,1.93986,2.980001134,0.06382]
["LC50","Metsulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",150,0,"Bluegill","training set",38.57446876,1.59079,3.211544034,0.04744]
["LC50","Cloransulam-methyl","CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC",154,0,"Bluegill","training set",49.01499377,3.19556,4.464373439,0.02352]
["LC50","Prosulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1",155,0,"Bluegill","training set",43.5316631,3.49058,3.748305832,0.04732]
["LC50","Picric acid","Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",170,0,"Bluegill","training set",22.50122415,1.62628,-3.316111111,0.04767]
["LC50","1,3-Dimethylol-5,5-dimethylhydantoin","CC1(C)N(CO)C(=O)N(CO)C1=O",173,0,"Bluegill","training set",16.81783674,-1.47321,-1.172175926,0.09299]
["LC50","Asulam","COC(=O)NS(=O)(=O)c1ccc(N)cc1",180,0,"Bluegill","training set",24.94558978,0.42538,5.221014608,0.11259]
["LC50","Amitrole","Nc1nc[nH]n1",180,0,"Bluegill","training set",7.439921205,-0.68981,1.712962963,0.22222]
["LC50","2-Butanamine","CCC(C)N",180,0,"Bluegill","training set",5.359980301,0.7436,0,0.13714]
["LC50","Sodium propionate","CCC(=O)[O-]",180,0,"Bluegill","training set",6.548938071,-0.61981,-0.99537037,0]
["LC50","Streptomycin A","CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O",180,0,"Bluegill","training set",51.81349054,-7.50787,-1.151738092,0.2]
["LC50","2,4-D lithium salt","[O-]C(=O)COc1ccc(Cl)cc1Cl",180,0,"Bluegill","training set",30.74930692,1.85678,7.866793868,0]
["LC50","MCPA-sodium","Cc1cc(Cl)ccc1OCC(=O)[O-]",180,0,"Bluegill","training set",23.03635701,1.28611,7.431670411,0]
["LC50","Dicamba-potassium","COc1c(Cl)ccc(Cl)c1C(=O)[O-]",180,0,"Bluegill","training set",30.74930692,1.33389,5.247398834,0]
["LC50","Methyl methacrylate","COC(=O)C(=C)C",191,0,"Bluegill","training set",8.548938071,0.89558,3.436990741,0]
["LC50","Glycine, N,N-bis(carboxymethyl)-, trisodium salt","[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-]",198,0,"Bluegill","training set",18.00679451,-7.30081,-4.701388889,0]
["LC50","Hexadeca-7,11-dien-1-yl acetate","CCCC\\C=C\\CCC=CCCCCCCOC(=O)C",200,0,"Bluegill","training set",21.54893807,5.66907,9.029117198,0]
["LC50","2,2,2-Trichloroethanol","OCC(Cl)(Cl)Cl",201,0,"Bluegill","training set",29.91331876,1.3489,0,0.12438]
["LC50","Propylene oxide","CC1CO1",215,0,"Bluegill","training set",4.774469036,0.4051,0,0]
["LC50","Isophorone","CC1=CC(=O)CC(C)(C)C1",220,0,"Bluegill","training set",10.77446904,2.48188,3.278356481,0]
["LC50","Topramezone","Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O",239.4,0,"Bluegill","training set",36.08003912,1.8548,5.649467776,0.02354]
["LC50","Diisopropyl Methylphosphonate (DIMP)","CC(C)OP(=O)(C)OC(C)C",257,0,"Bluegill","training set",18.97382091,2.29769,0,0]
["LC50","Diethylene glycol dinitrate","[O-][N+](=O)OCCOCCO[N+](=O)[O-]",258,0,"Bluegill","training set",19.14124385,-0.8624,0,0]
["LC50","1,2-Dichloropropane","CC(Cl)CCl",280,0,"Bluegill","training set",20.42589982,1.8525,0,0]
["LC50","Mecoprop-potassium","CC(Oc1ccc(Cl)cc1C)C(=O)O",280,0,"Bluegill","training set",24.03635701,3.00931,7.85464235,0.04088]
["LC50","Polyethylene glycol isooctdecyl ether","CC(C)CCCCCCCCCCCCCCCOCCO",290,0,"Bluegill","training set",23.54893807,6.1127,0,0.02042]
["LC50","Dalapon-sodium","CC(Cl)(Cl)C(=O)[O-]",290,0,"Bluegill","training set",23.97483789,0.16399,-0.861539781,0]
["LC50","2-(Hydroxymethyl)-2-nitro-1,3-propanediol","OCC(CO)(CO)[N+](=O)[O-]",300,0,"Bluegill","training set",14.23232548,-2.1622,0,0.19]
["LC50","Ethanolamine","NCCO",300,0,"Bluegill","training set",5.134449337,-1.0626,0,0.29643]
["LC50","Chlorsulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",300,0,"Bluegill","training set",41.73848059,2.64908,7.008160283,0.05294]
["LC50","Flumetsulam","Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F",300,0,"Bluegill","training set",34.48068089,3.21039,3.716256771,0.02931]
["LC50","(Z)-4-Tridecen-1-yl acetate","CCCCCCCCC=CCCCOC(=O)C",300,0,"Bluegill","training set",18.54893807,4.79658,4.281860355,0]
["LC50","Ammonium isobutyrate","CC(C)C(=O)[O-]",331,0,"Bluegill","training set",7.548938071,-0.37381,-0.990740741,0]
["LC50","Morpholine","C1COCCN1",350,0,"Bluegill","training set",7.134449337,-0.3938,0,0.08492]
["LC50","2-Chloroethyl vinyl ether","ClCCOC=C",350,0,"Bluegill","training set",14.48741894,1.31149,4.8821262,0]
["LC50","Naptalam","OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23",354.4,0,"Bluegill","training set",24.68338741,4.35878,20.58044635,0.04356]
["LC50","D&C Red No. 19","CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O",379,0,"Bluegill","training set",36.04336771,4.86936,26.04523268,0.01453]
["LC50","Methyl esters of fatty acids (100% C8 - C12)","CCCCCCCC(=O)OC",402,0,"Bluegill","training set",12.54893807,2.75379,-0.081945862,0]
["LC50","Diacetone alcohol","CC(=O)CC(C)(C)O",420,0,"Bluegill","training set",9.548938071,0.97029,0.025462963,0.06574]
["LC50","Imazaquin","CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O",420,0,"Bluegill","training set",26.40334801,2.19249,9.260111437,0.04417]
["LC50","1,2-Dichloroethane","ClCCCl",430,0,"Bluegill","training set",19.42589982,1.464,0,0]
["LC50","Ethylenediaminetetraacetic acid tetrasodium salt hydrate","[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",486,0,"Bluegill","training set",26.91571289,-10.28531,-6.119990762,0]
["LC50","Phosphoric acid, diethyl ester","CCOP(=O)(O)OCC",500,0,"Bluegill","training set",17.74828994,0.1798,0,0.07185]
["LC50","1,3-Dichloropropane","ClCCCCl",520,0,"Bluegill","training set",20.42589982,1.8541,0,0]
["LC50","2-Butanone","CCC(=O)C",530,0,"Bluegill","training set",5.774469036,1.21929,0.25462963,0]
["LC50","n-Decane","CCCCCCCCCC",530,0,"Bluegill","training set",10,4.147,0,0]
["LC50","Docosane","CCCCCCCCCCCCCCCCCCCCCC",530,0,"Bluegill","training set",22,8.8282,0,0]
["LC50","Cloprop-sodium","CC(Oc1cccc(Cl)c1)C(=O)[O-]",532,0,"Bluegill","training set",23.03635701,1.59188,8.023813268,0]
["LC50","Chloromethane","CCl",550,0,"Bluegill","training set",9.712949908,0.855,0,0]
["LC50","Octachloronaphthalene","Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl",600,0,"Bluegill","training set",79.70359926,8.067,18.67051034,0]
["LC50","Bis(2-chloroethyl)ether","ClCCOCCCl",600,0,"Bluegill","training set",23.20036885,1.4806,0,0]
["LC50","Ammonium perfluorooctanoate","[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",634,0,"Bluegill","training set",49.07960016,3.34429,-4.528821373,0]
["LC50","1-Pentanol","CCCCCO",650,0,"Bluegill","training set",6.774469036,1.1689,0,0.0754]
["LC50","Debacarb","CCOCCOCCOC(=O)Nc1nc2ccccc2[nH]1",700,0,"Bluegill","training set",25.17781705,2.28587,8.937241352,0.05245]
["LC50","Hexanedinitrile","N#CCCCCC#N",720,0,"Bluegill","training set",8.719960603,1.66017,4.034365079,0]
["LC50","Triflusulfuron-methyl","COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc2nc(OCC(F)(F)F)nc(n2)N(C)C",760,0,"Bluegill","training set",50.44058148,2.58929,0.087069035,0.04123]
["LC50","Diethanolamine","OCCNCCO",775,0,"Bluegill","training set",8.908918372,-1.4394,0,0.20286]
["LC50","Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)-","OCCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O",808,0,"Bluegill","training set",25.14124385,-1.92961,-3.390875273,0.12601]
["LC50","Pyrithiobac-sodium","COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1",930,0,"Bluegill","training set",38.65853969,1.46857,9.560649686,0]
["LC50","Sodium fluoroacetate","[O-]C(=O)CF",970,0,"Bluegill","training set",8.05098221,-1.06031,-1.662037037,0]
["LC50","Benzoxazole, 2,2'-(2,5-thiophenediyl)bis-","o1c(nc2ccccc12)c3ccc(s3)c4oc5ccccc5n4",1000,0,"Bluegill","training set",31.39665171,6.19777,27.4751032,0]
["LC50","Chloramben-ammonium","Nc1cc(Cl)cc(C(=O)[O-])c1Cl",1000,0,"Bluegill","training set",29.33481819,0.90749,5.086611797,0.09649]
["LC50","Metronidazole","Cc1ncc([N+](=O)[O-])n1CCO",1000,0,"Bluegill","training set",15.40334801,1.0976,1.641342593,0.05321]
["LC50","(Z)-9-Tricosene","CCCCCCCCCCCCCC=CCCCCCCCC",1000,0,"Bluegill","training set",23,8.92049,4.85703971,0]
["LC50","Nicosulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1",1000,0,"Bluegill","training set",40.93444906,1.21816,3.126427829,0.04397]
["LC50","Methylpentynol","CCC(C)(O)C#C",1030,0,"Bluegill","training set",7.774469036,0.86019,7.163333333,0.06369]
["LC50","Cyclohexanol","OC1CCCCC1",1100,0,"Bluegill","training set",7.774469036,1.3114,0,0.06369]
["LC50","Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, pentasodium salt","[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]",1115,0,"Bluegill","training set",35.82463126,-13.26981,-7.67141104,0]
["LC50","IMP (2-isopropyl-6-methyl-4-pyrimidinol)","CC(C)C1=NC(=O)C=C(C)N1",1200,0,"Bluegill","training set",12.49442964,1.13227,2.958287037,0.0452]
["LC50","Pyrimidinol","O=C1NC=CC=N1",1200,0,"Bluegill","training set",8.494429638,-0.28403,4.33125,0.07798]
["LC50","3-Pyridinecarboxylic acid, 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-, potassium salt","CCN1C(=CC(=O)C(=C1c2ccc(Cl)cc2)C(=O)[O-])C",1300,0,"Bluegill","training set",30.39633732,1.58677,9.950769836,0]
["LC50","2-(2-Butoxyethoxy)ethanol","CCCCOCCOCCO",1300,0,"Bluegill","training set",13.32340711,0.812,0,0.05076]
["LC50","Isopropanol","CC(C)O",1400,0,"Bluegill","training set",4.774469036,0.3871,0,0.11833]
["LC50","2-Butoxyethanol","CCCCOCCO",1490,0,"Bluegill","training set",9.548938071,0.7954,0,0.06574]
["LC50","1,2-Bis(2,4,6-tribromophenoxy)ethane","Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1",1531,0,"Bluegill","training set",283.0974828,8.72098,21.73540677,0]
["LC50","2-Methyl-1-propanol","CC(C)CO",1599.5527599999998,0,"Bluegill","training set",5.774469036,0.6347,0,0.09222]
["LC50","Polypropylene glycol","CC(O)CO",1700,0,"Bluegill","training set",6.548938071,-0.6405,0,0.20191]
["LC50","Acetonitrile","CC#N",1850,0,"Bluegill","training set",3.359980301,0.59609,1.75,0]
["LC50","Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, diammonium salt","OC(=O)CN(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-]",2340,0,"Bluegill","training set",26.91571289,-5.54311,-5.51505249,0.06788]
["LC50","Fluorescein sodium","[O-]c1ccc2c(Oc3cc([O-])ccc3C24OC(=O)c5ccccc45)c1",3433,0,"Bluegill","training set",28.87234518,0.63887,17.74545044,0]
["LC50","Propanenitrile, 3,3'-oxybis-","N#CCCOCCC#N",4200,0,"Bluegill","training set",10.49442964,0.89657,3.873402778,0]
["LC50","Clofencet-potassium","CCC1=C(C(=O)[O-])C(=O)C=NN1c2ccc(Cl)cc2",4750,0,"Bluegill","training set",29.75631762,1.81607,8.641377022,0]
["LC50","Fomesafen-sodium","CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",6030,0,"Bluegill","training set",51.71361018,5.60068,2.796917339,0]
["LC50","Isodecyl diphenyl phosphate","CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2",6700,0,"Bluegill","training set",35.74828994,7.28728,19.22445935,0]
["LC50","Isopropyl ether","CC(C)OC(C)C",7000,0,"Bluegill","training set",7.774469036,1.8198,0,0]
["LC50","Hexamethylphosphoramide","CN(C)P(=O)(N(C)C)N(C)C",7240,0,"Bluegill","training set",18.50482374,-0.5625,0,0]
["LC50","Acetone","CC(=O)C",8300,0,"Bluegill","training set",4.774469036,0.82919,0.166666667,0]
["LC50","2-Methyl-2,4-pentanediol","CC(O)CC(C)(C)O",10000,0,"Bluegill","training set",9.548938071,0.5282,0,0.11833]
["LC50","Triethylene glycol","OCCOCCOCCO",10000,0,"Bluegill","training set",13.09787614,-0.9958,0,0.11778]
["LC50","Ethylene glycol monoethyl ether","CCOCCO",10000,0,"Bluegill","training set",7.548938071,0.0152,0,0.09365]
["LC50","Diethylene glycol monoethyl ether","CCOCCOCCO",10000,0,"Bluegill","training set",11.32340711,0.0318,0,0.06556]
["LC50","Dikegulac","CC1(C)OC[C@@H]2O[C@]3(OC(C)(C)O[C@H]3[C@@H]2O1)C(=O)[O-]",10000,0,"Bluegill","training set",24.42128325,-0.63171,-1.459369331,0]
["LC50","ETHYL ETHER","CCOCC",10000,0,"Bluegill","training set",5.774469036,1.0428,0,0]
["LC50","1,4-Dioxane","C1COCCO1",10000,0,"Bluegill","training set",7.548938071,0.0332,0,0]
["LC50","2-Methyl-1,3-pentanediol","CCC(O)C(C)CO",12800,0,"Bluegill","training set",9.548938071,0.3857,0,0.11833]
["LC50","Ethylene Glycol","OCCO",27540,0,"Bluegill","training set",5.548938071,-1.029,0,0.26111]
["LC50","1,2,3,4,5-Pentachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1Cl",3.7e-05,2,"Bluegill","test set",49.56474954,4.9536,11.48510974,0]
["LC50","Tefluthrin","Cc1c(F)c(F)c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)c(F)c1F",0.00013,2,"Bluegill","test set",46.77619695,5.092,-9.207809575,0]
["LC50","PHORATE","CCOP(=S)(OCC)SCSCC",0.001,2,"Bluegill","test set",38.58261099,3.3983,0,0]
["LC50","tau-Fluvalinate","CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.00119,2,"Bluegill","test set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Anthracene","c1ccc2cc3ccccc3cc2c1",0.00127,2,"Bluegill","test set",14,3.993,26.66666667,0]
["LC50","Methidathion","COC1=NN(CSP(=S)(OC)OC)C(=O)S1",0.0022,2,"Bluegill","test set",43.85150966,1.78428,0.993097828,0]
["LC50","Etofenprox","CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2",0.00236,2,"Bluegill","test set",30.32340711,6.53329,30.97333411,0]
["LC50","Toxaphene","ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl",0.0024,2,"Bluegill","test set",79.70359926,5.30389,6.743732853,0]
["LC50","Pyridaben","CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C",0.00252,2,"Bluegill","test set",39.33513258,5.11478,16.33382685,0]
["LC50","Flumetralin","CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0032,2,"Bluegill","test set",45.89894351,4.94009,0.929488215,0]
["LC50","Phenthoate","CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1",0.0033,2,"Bluegill","test set",40.00379602,3.10469,10.97166783,0]
["LC50","3-tert-Butyl-2',5-dichloro-4'-nitro-2,6-cresotanilide","Cc1c(Cl)cc(c(O)c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])C(C)(C)C",0.00369,2,"Bluegill","test set",45.24373656,6.0378,10.24529938,0.04296]
["LC50","PYRETHRUM","CC1C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C(CC=CC=C)C1=O",0.01,2,"Bluegill","test set",26.32340711,4.35275,14.76684682,0]
["LC50","Famoxadone","CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3",0.013,2,"Bluegill","test set",31.81783674,4.85767,26.52727054,0.01856]
["LC50","Tetramethrin","CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C",0.0159,2,"Bluegill","test set",27.45785644,3.05117,3.626018387,0]
["LC50","Fluchloralin","CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.016,2,"Bluegill","test set",39.39689937,3.91579,-2.81022401,0]
["LC50","p,p'-Ethyl-DDD","CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2",0.02,2,"Bluegill","test set",35.42589982,5.7303,24.55157366,0]
["LC50","Dinocap","C\\C=C\\C(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+](=O)[O-])[N+](=O)[O-]",0.02,2,"Bluegill","test set",31.36677482,5.12227,3.011161762,0]
["LC50","Dimethrin","CC(=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C)C",0.0213,2,"Bluegill","test set",22.54893807,3.84482,13.1167712,0]
["LC50","Acrolein","C=CC=O",0.022,2,"Bluegill","test set",4.774469036,0.53138,4.944444444,0]
["LC50","S-Bioallethrin","CC(=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C",0.025,2,"Bluegill","test set",24.32340711,4.01446,10.29486438,0]
["LC50","Demeton","CCOP(=O)(OCC)SCCSCC",0.042,2,"Bluegill","test set",34.22932698,2.6738,0,0]
["LC50","DDD","ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.042,2,"Bluegill","test set",48.85179963,5.9123,24.88341717,0]
["LC50","cis-Captafol","ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O",0.045,2,"Bluegill","test set",56.88847104,3.68098,4.638625696,0]
["LC50","Bis(trichloromethyl)sulfone","ClC(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)Cl",0.058,2,"Bluegill","test set",64.95439056,4.1374,0,0]
["LC50","Benfluralin","CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.065,2,"Bluegill","test set",31.68394946,4.08699,-2.932831921,0]
["LC50","2-Amino-4,5-dimethylphenol","Cc1cc(N)c(O)cc1C",0.087,2,"Bluegill","test set",11.13444934,1.40103,6.225185185,0.11923]
["LC50","Sabadilla alkaloids","CC=C(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@]5(O)C[C@H](O)[C@@]6(O)[C@@H](CN7C[C@@H](C)CC[C@H]7[C@@]6(C)O)[C@]5(O)C[C@]24O[C@]13O",0.089,2,"Bluegill","test set",49.33020162,1.15128,1.578410703,0.07173]
["LC50","Methiocarb","CNC(=O)Oc1cc(C)c(SC)c(C)c1",0.11,2,"Bluegill","test set",23.03667141,1.76932,8.151834425,0.03417]
["LC50","Benzyl bromoacetate","BrCC(=O)OCc1ccccc1",0.113,2,"Bluegill","test set",56.80702886,2.01909,10.73613802,0]
["LC50","Brodifacoum","OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16",0.12,2,"Bluegill","test set",80.5814979,8.41837,41.61238444,0.01299]
["LC50","Diisooctyl phthalate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",0.13,2,"Bluegill","test set",31.09787614,6.40139,6.398598346,0]
["LC50","Diisononyl Phthalate","CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",0.14,2,"Bluegill","test set",33.09787614,7.18159,6.44306394,0]
["LC50","Coumaphos","CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C",0.15,2,"Bluegill","test set",45.36346192,4.47427,9.462197206,0]
["LC50","Octhilinone","CCCCCCCCN1SC=CC1=O",0.16,2,"Bluegill","test set",21.26220238,2.38228,4.216899802,0]
["LC50","AROCLOR 1254","Clc1ccc(c(Cl)c1Cl)c2cccc(Cl)c2Cl",0.2,2,"Bluegill","test set",55.56474954,6.669,23.32106098,0]
["LC50","Oxyfluorfen","CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.2,2,"Bluegill","test set",39.67693877,6.03858,7.316085241,0]
["LC50","Polixetonium chloride","CCC[N+](C)(C)CC[N+](C)(C)CCO",0.206,2,"Bluegill","test set",15.49442964,0.5415,0,0.03413]
["LC50","2-Chloro-4-phenylphenol","Oc1ccc(c(Cl)c1)c2ccccc2",0.22,2,"Bluegill","test set",22.48741894,4.13159,19.94011562,0.03358]
["LC50","4,6-Dinitro-o-cresol (DNOC)","Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",0.23,2,"Bluegill","test set",18.59230578,1.94181,0.291851852,0.04873]
["LC50","Benomyl","CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12",0.265,2,"Bluegill","test set",24.76332831,3.17567,7.538737927,0.05093]
["LC50","1,3-Dibromo-5,5-dimethylhydantoin","CC1(C)N(Br)C(=O)N(Br)C1=O",0.27,2,"Bluegill","test set",99.78508026,1.24699,-0.01408179,0]
["LC50","Bifenox","COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",0.27,2,"Bluegill","test set",41.65822529,4.80868,12.39672463,0]
["LC50","AROCLOR 1248","Clc1cc(Cl)cc(c1)c2cc(Cl)cc(Cl)c2",0.278,2,"Bluegill","test set",46.85179963,6.0156,23.45785539,0]
["LC50","Sodium dichloroisocyanurate","ClN1C(=O)[N-]C(=O)N(Cl)C1=O",0.283,2,"Bluegill","test set",29.82924783,1.24329,-1.956659808,0]
["LC50","Butyl(2,4-dichlorophenoxy) acetate","CCCCOC(=O)COc1ccc(Cl)cc1Cl",0.29,2,"Bluegill","test set",34.74930692,4.45018,9.376322261,0]
["LC50","C8-18-Alkydimethylbenzyl ammonium chlorides","CCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.31,2,"Bluegill","test set",20.3599803,5.0642,12.3313835,0]
["LC50","Fenoxaprop ethyl","CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",0.31,2,"Bluegill","test set",36.94527539,6.24456,16.46312513,0]
["LC50","Benzalkonium chloride","CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.32,2,"Bluegill","test set",22.3599803,5.8444,12.35529135,0]
["LC50","2,4,6-Trichlorophenol","Oc1c(Cl)cc(Cl)cc1Cl",0.32,2,"Bluegill","test set",33.91331876,3.72299,8.735473251,0.06203]
["LC50","2,3-Dinitrotoluene","Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]",0.33,2,"Bluegill","test set",16.81783674,1.86562,3.382592593,0]
["LC50","4-Dimethylamino-3,5-xylenol","CN(C)c1c(C)cc(O)cc1C",0.36,2,"Bluegill","test set",13.13444934,2.46663,7.308703704,0.03825]
["LC50","AROCLOR 1016","Clc1cccc(c1)c2cc(Cl)cc(Cl)c2",0.46,2,"Bluegill","test set",38.13884972,5.3622,23.46116365,0]
["LC50","Dithiopyr","CSC(=O)c1c(CC(C)C)c(C(=O)SC)c(nc1C(F)F)C(F)(F)F",0.47,2,"Bluegill","test set",46.67464514,5.0437,-5.058615993,0]
["LC50","Di-n-butylphtalate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",0.48,2,"Bluegill","test set",23.09787614,3.56879,6.186673805,0]
["LC50","Triflumizole","CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2",0.48,2,"Bluegill","test set",37.07349226,3.79089,9.151549484,0]
["LC50","Dimethyl 3-hydroxyglutaconate dimethyl phosphate","COC(=O)C\\C(=C\\C(=O)OC)\\OP(=O)(OC)OC",0.51,2,"Bluegill","test set",29.84616608,0.20398,-0.750661148,0]
["LC50","Tetrachlorvinphos","COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl",0.529,2,"Bluegill","test set",58.60008957,4.43879,12.58569068,0]
["LC50","2-[Methylpropargylamino]-phenylmethylcarbamate","CNC(=O)Oc1ccccc1N(C)CC#C",0.6,2,"Bluegill","test set",18.26889867,1.65257,15.75150471,0.03211]
["LC50","Ethyl dimethyl oleyl ammonium bromide","CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC",0.62,2,"Bluegill","test set",23.3599803,7.04639,4.845099308,0]
["LC50","Dibutyl (2E)-but-2-enedioate","CCCCOC(=O)\\C=C\\C(=O)OCCCC",0.62,2,"Bluegill","test set",19.09787614,2.38928,1.203910987,0]
["LC50","Diundecyl phthalate","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",0.73,2,"Bluegill","test set",37.09787614,9.03019,6.538708159,0]
["LC50","Diiodomethyl 4-methylphenyl sulfone","Cc1ccc(cc1)S(=O)(=O)C(I)I",0.75,2,"Bluegill","test set",241.9540163,3.15581,9.230199415,0]
["LC50","Methyl trithion","COP(=S)(OC)SCSc1ccc(Cl)cc1",0.82,2,"Bluegill","test set",49.29556089,3.74379,12.7317744,0]
["LC50","metrafenone","COc1cc(C)c(C(=O)c2c(C)c(Br)ccc2OC)c(OC)c1OC",0.87,2,"Bluegill","test set",72.13043597,3.79364,11.45644149,0]
["LC50","Tetradiafon","Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl",0.88,2,"Bluegill","test set",57.52849074,5.64689,18.08523987,0]
["LC50","Indoxacarb","COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4",0.9,2,"Bluegill","test set",54.72030648,4.61837,8.776534256,0]
["LC50","4,4'-Sulfinylbis(2-aminobutanoic acid)","NC(CCS(=O)CCC(N)C(=O)O)C(=O)O",0.94,2,"Bluegill","test set",26.72005882,-0.56131,-2.215980201,0.19261]
["LC50","Sulprofos","CCCSP(=S)(OCC)Oc1ccc(SC)cc1",1,2,"Bluegill","test set",43.58261099,5.36289,11.70616595,0]
["LC50","MCPA-2-ethylhexyl","CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C",1.15,1,"Bluegill","test set",31.03635701,5.29581,9.024191191,0]
["LC50","1-Chloro-3-nitrobenzene","[O-][N+](=O)c1cccc(Cl)c1",1.2,1,"Bluegill","test set",19.62186828,2.66909,8.002318244,0]
["LC50","2,2-Dibromo-3-nitrilopropionamide","NC(=O)C(Br)(Br)C#N",1.3,1,"Bluegill","test set",96.01061122,0.54759,1.59850823,0.1225]
["LC50","Propiconazole","CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl",1.3,1,"Bluegill","test set",40.05477879,3.71749,13.97251955,0]
["LC50","Acetochlor","CCOCN(C(=O)CCl)c1c(C)cccc1CC",1.3,1,"Bluegill","test set",27.62186828,3.65851,9.749184435,0]
["LC50","Pindone","CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",1.6,1,"Bluegill","test set",19.32340711,2.26539,6.346113946,0]
["LC50","Sethoxydim","CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O",1.6,1,"Bluegill","test set",30.81114045,4.66198,1.316727713,0.02325]
["LC50","2,4-dichloro-6-methylphenol","Cc1cc(Cl)cc(Cl)c1O",1.6,1,"Bluegill","test set",26.20036885,3.15232,8.318525377,0.0558]
["LC50","4-Chloro-2-methylphenol","Cc1cc(Cl)ccc1O",2.3,1,"Bluegill","test set",17.48741894,2.49892,8.475651578,0.05614]
["LC50","2-Bromo-4-hydroxyacetophenone","Oc1ccc(cc1)C(=O)CBr",2.35,1,"Bluegill","test set",55.80702886,1.93819,7.545855222,0.04545]
["LC50","2-(2,4,5-Trichlorophenoxy)propanoic acid, 2-Butoxypropyl ester","CCCCO[C@@H](C)COC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl",2.4,1,"Bluegill","test set",49.23672587,5.89718,9.048827338,0]
["LC50","Ethofumesate","CCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C",2.5,1,"Bluegill","test set",29.00009822,3.07228,7.03945258,0]
["LC50","Formetanate hydrochloride","CNC(=O)Oc1cccc(c1)\\N=C\\N(C)C",2.76,1,"Bluegill","test set",18.62887897,1.62267,9.38125769,0.03358]
["LC50","Looplure inhibitor","CCCCC=CCCCCCCO",2.8,1,"Bluegill","test set",13.77446904,3.60179,4.601337947,0.03278]
["LC50","Pirimiphos-methyl","CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",2.86,1,"Bluegill","test set",34.18151485,2.78261,4.015974129,0]
["LC50","o-Phenylphenol","Oc1ccccc1c2ccccc2",2.95,1,"Bluegill","test set",13.77446904,3.47819,19.43605253,0.03278]
["LC50","Tebufenozide","CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C",3,1,"Bluegill","test set",28.26889867,3.85913,16.93964666,0.01814]
["LC50","Dipropretryn","CCSc1nc(NC(C)C)nc(NC(C)C)n1",3.13,1,"Bluegill","test set",24.92765454,3.83977,2.469444444,0.05614]
["LC50","Naphthalene","c1ccc2ccccc2c1",3.2,1,"Bluegill","test set",10,2.8398,19.33333333,0]
["LC50","Nitrapyrin","Clc1cccc(n1)C(Cl)(Cl)Cl",3.4,1,"Bluegill","test set",42.21177993,3.6805,9.313684842,0]
["LC50","Phosphamidon","CCN(CC)C(=O)\\C(=C(/C)\\OP(=O)(OC)OC)\\Cl",3.4,1,"Bluegill","test set",35.59568919,1.92268,0.875781561,0]
["LC50","1,2-Ethanediamine, N-((2-(1-nitroethyl)phenyl)methyl)-, monopotassium salt","C[C@H](c1ccccc1CNCCN)[N+](=O)[O-]",3.55,1,"Bluegill","test set",18.62887897,0.251,9.125521936,0.09013]
["LC50","Ametryn","CCNc1nc(NC(C)C)nc(SC)n1",3.7,1,"Bluegill","test set",22.92765454,3.06117,2.420740741,0.06484]
["LC50","Iprodione","CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2",3.7,1,"Bluegill","test set",39.82924783,3.00508,7.253755686,0.02873]
["LC50","Dehydroabietic acid","CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1",3.8,1,"Bluegill","test set",23.54893807,5.13879,10.58871523,0.02042]
["LC50","Phenmedipham","COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1",3.98,1,"Bluegill","test set",25.81783674,4.20269,15.04429904,0.04798]
["LC50","1,2-Dibromo-2,4-dicyanobutane","BrCC(Br)(CCC#N)C#N",4.1,1,"Bluegill","test set",97.23614219,2.40857,4.478451646,0]
["LC50","Tranid","CNC(=O)O\\N=C\\1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2",4.2,1,"Bluegill","test set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Prothioconazole","OC(CN1NC=NC1=S)(Cc2ccccc2Cl)C3(Cl)CC3",4.23,1,"Bluegill","test set",44.40806279,2.5184,14.22767337,0.04971]
["LC50","Sodium dedecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)[O-]",4.5,1,"Bluegill","test set",26.22562918,3.6979,0,0]
["LC50","alpha-C11-15-sec-alkyl-omega-hydroxypoly(oxy-1,2-ethanediyl)","CCCCCCC(CCCCCC)OCCO",4.6,1,"Bluegill","test set",18.54893807,4.3047,0,0.02723]
["LC50","Styrene","C=Cc1ccccc1",4.7,1,"Bluegill","test set",8,2.14689,16.66666667,0]
["LC50","3,5-Dinitroaniline","Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",7.01,1,"Bluegill","test set",17.17781705,1.36509,2.217962963,0.09709]
["LC50","Atrazine","CCNc1nc(Cl)nc(NC(C)C)n1",8,1,"Bluegill","test set",23.51285141,2.58748,2.22287037,0.07398]
["LC50","Chloramben","Nc1cc(Cl)cc(C(=O)O)c1Cl",10,1,"Bluegill","test set",29.33481819,2.24219,5.680500686,0.13508]
["LC50","2,4,5-T-triethylammonium","OC(=O)COc1cc(Cl)c(Cl)cc1Cl",10,1,"Bluegill","test set",39.46225683,3.84488,8.106276543,0.04741]
["LC50","Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-, dibutyl ester","CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",10.4,0,"Bluegill","test set",76.37557559,5.91098,3.15769983,0]
["LC50","Trimedlure","CC1CC(Cl)CCC1C(=O)OC(C)(C)C",12.1,0,"Bluegill","test set",24.26188798,3.60559,0.019934842,0]
["LC50","Glutaraldehyde","O=CCCCC=O",12.2,0,"Bluegill","test set",8.548938071,0.78839,1.645833333,0]
["LC50","Tetrachloroethylene","ClC(=C(Cl)Cl)Cl",13,0,"Bluegill","test set",36.85179963,2.99439,3.796982167,0]
["LC50","Chloroform","ClC(Cl)Cl",13.3,0,"Bluegill","test set",27.13884972,1.9864,0,0]
["LC50","MCPA-sodium","Cc1cc(Cl)ccc1OCCCC(=O)[O-]",14,0,"Bluegill","test set",25.03635701,2.06631,8.391068008,0]
["LC50","Prometon","COc1nc(NC(C)C)nc(NC(C)C)n1",15.5,0,"Bluegill","test set",18.57437054,2.33118,1.343796296,0.06366]
["LC50","1,2-Dimethylbenzene","Cc1ccccc1C",16.1,0,"Bluegill","test set",8,1.74264,11.09259259,0]
["LC50","Copper, ((2,2',2''-nitrilotris(ethanolato))(2-)-N,O,O',O\")-","OCCN(CC[O-])CC[O-]",17.6,0,"Bluegill","test set",12.68338741,-2.9987,0,0.06091]
["LC50","Cyanazine","CCNc1nc(Cl)nc(NC(C)(C)C#N)n1",18,0,"Bluegill","test set",25.87283172,2.74237,3.932354655,0.06587]
["LC50","Sodium tetrathiocarbonate","[S-]SC(=S)[S-]",21,0,"Bluegill","test set",29.51101215,1.0133,2.147633745,0]
["LC50","Flumioxazin","Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O",21,0,"Bluegill","test set",31.31988088,2.69486,9.073335907,0]
["LC50","2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid with 2-propanamine (1:1)","CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O",24,0,"Bluegill","test set",22.40334801,1.03929,3.538707483,0.05564]
["LC50","Triforine","ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl",24.3,0,"Bluegill","test set",71.26655872,1.72249,1.768111545,0.06079]
["LC50","Thiacloprid","Clc1ccc(CN2CCSC2=NC#N)cn1",25.2,0,"Bluegill","test set",31.28062415,1.74528,11.66629405,0]
["LC50","Carbon Tetrachloride","ClC(Cl)(Cl)Cl",27,0,"Bluegill","test set",35.85179963,2.5529,0,0]
["LC50","Chloroxuron","CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1",28,0,"Bluegill","test set",29.98184858,4.92467,18.90488943,0.02624]
["LC50","Bromoform","BrC(Br)Br",29,0,"Bluegill","test set",133.7742724,2.4547,0,0]
["LC50","2-Methylquinoline, Sulfate (1:1)","Cc1ccc2ccccc2n1",32,0,"Bluegill","test set",11.3599803,2.66801,15.61796296,0]
["LC50","Cloquintocet-mexyl","CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12",38,0,"Bluegill","test set",33.39633732,5.51368,13.16851566,0]
["LC50","Allyl chloride","ClCC=C",42.33,0,"Bluegill","test set",11.71294991,1.33739,5.46776406,0]
["LC50","Fenoprop-butotyl","CCCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl",44.5,0,"Bluegill","test set",48.23672587,5.50868,9.052764131,0]
["LC50","Aniline","Nc1ccccc1",49,0,"Bluegill","test set",7.359980301,2.37709,10.30888889,0.10159]
["LC50","Chlorotoluron","CN(C)C(=O)Nc1ccc(C)c(Cl)c1",50,0,"Bluegill","test set",23.20737955,2.6596,9.458837554,0.03739]
["LC50","Dicamba","COc1c(Cl)ccc(Cl)c1C(=O)O",50,0,"Bluegill","test set",30.74930692,2.66859,5.841287723,0.04874]
["LC50","Nitralin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]",62,0,"Bluegill","test set",34.85450816,3.89359,0.431452927,0]
["LC50","Glufosinate-ammonium","CP(=O)(O)CCC(N)C(=O)[O-]",75,0,"Bluegill","test set",20.10827024,-1.35552,-1.370570988,0.14935]
["LC50","Tepraloxydim","CCC(=NOC\\C=C\\Cl)C1=C(O)CC(CC1=O)C2CCOCC2",77.9,0,"Bluegill","test set",34.17080635,3.82557,5.071356528,0.02419]
["LC50","Dichlorprop-P","C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O",86,0,"Bluegill","test set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","Mepiquat chloride","C[N+]1(C)CCCCC1",89,0,"Bluegill","test set",8.359980301,1.2467,0,0]
["LC50","Cyromazine","Nc1nc(N)nc(NC2CC2)n1",89.7,0,"Bluegill","test set",14.15988181,0.82587,0.790555556,0.17647]
["LC50","N-methylneodecanamide","CCC(C)(CCC(C)C)C(=O)NC",90,0,"Bluegill","test set",14.13444934,2.81879,0.176527778,0.03498]
["LC50","Iodosulfuron-methyl-sodium","COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc2nc(C)nc(OC)n2",92,0,"Bluegill","test set",150.2131313,3.17098,2.936986948,0.02305]
["LC50","Propamocarb","CCCOC(=O)NCCCN(C)C",92,0,"Bluegill","test set",15.26889867,0.67229,-0.304994331,0.04139]
["LC50","(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanonato","Cc1nn(C)c(O)c1C(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F",96.5,0,"Bluegill","test set",38.4517222,3.3802,-1.692861788,0.02846]
["LC50","Acetanilide","CC(=O)Nc1ccccc1",100,0,"Bluegill","test set",11.13444934,2.47898,10.17240363,0.04697]
["LC50","Butyl acetate","CCCCOC(=O)C",100,0,"Bluegill","test set",9.548938071,1.58349,-0.181990741,0]
["LC50","7-dodecen-1-yl acetate","CCCCC=CCCCCCCOC(=O)C",100,0,"Bluegill","test set",17.54893807,4.40648,4.419666337,0]
["LC50","Foramsulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1",102.7,0,"Bluegill","test set",44.70891809,2.06556,3.25805632,0.05816]
["LC50","Nonanoic acid","CCCCCCCCC(=O)O",105,0,"Bluegill","test set",12.54893807,3.05549,-0.666211551,0.04495]
["LC50","Methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]sulfamoyl}-5-methyl-3-thiophenecarboxylate","COC(=O)c1csc(C)c1S(=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O",107,0,"Bluegill","test set",44.11671053,0.0785,-0.844065032,0.02692]
["LC50","2-Hydroxyacetophenone","CC(=O)c1ccccc1O",115,0,"Bluegill","test set",11.54893807,1.56319,6.808055556,0.0503]
["LC50","Acetamiprid","CN(Cc1ccc(Cl)nc1)C(=NC#N)C",119.3,0,"Bluegill","test set",24.15287111,1.69068,10.78928215,0]
["LC50","Propanal","CCC=O",130,0,"Bluegill","test set",4.774469036,0.82919,0.875,0]
["LC50","Oxazolidine E","CCC12COCN1COC2",130,0,"Bluegill","test set",11.90891837,0.4126,0,0]
["LC50","Fosthiazate","CCOP(=O)(SC(C)CC)N1CCSC1=O",157,0,"Bluegill","test set",36.58930729,2.28459,0.307264494,0]
["LC50","Ammonium 1-naphthaleneacetate","[O-]C(=O)Cc1cccc2ccccc12",180,0,"Bluegill","test set",15.54893807,1.36609,15.19053288,0]
["LC50","Asulam-sodium","COC(=O)[N-]S(=O)(=O)c1ccc(N)cc1",180,0,"Bluegill","test set",24.94558978,1.20948,4.924070164,0.07948]
["LC50","Methylene Chloride","ClCCl",220,0,"Bluegill","test set",18.42589982,1.4215,0,0]
["LC50","N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide","COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc3c(F)cccc3F",300,0,"Bluegill","test set",38.75719407,3.27536,-1.710081514,0.02918]
["LC50","Rimsulfuron","CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",390,0,"Bluegill","test set",47.47669083,2.39076,2.897941787,0.04548]
["LC50","Haloxyfop","CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O",548,0,"Bluegill","test set",39.67693877,5.29237,7.138456424,0.02849]
["LC50","N-Methylpyrrolidone","CN1CCCC1=O",832,0,"Bluegill","test set",8.134449337,0.47249,0.291666667,0]
["LC50","Tribenuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2",1000,0,"Bluegill","test set",39.57446876,1.54209,3.488235502,0.02337]
["LC50","Mefluidide","CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C",1000,0,"Bluegill","test set",33.67725316,3.41983,3.334217753,0.06686]
["LC50","DIMETHYL FORMAMIDE","CN(C)C=O",7100,0,"Bluegill","test set",6.134449337,-0.06171,0.75,0]
["LC50","Diethylene glycol monomethyl ether","COCCOCCO",7500,0,"Bluegill","test set",10.32340711,-0.3583,0,0.07639]

{"sheet":"FHM","index":1,"n_rows":996,"n_cols":11,"rows_kept":996,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["endpoint","PREFERRED_NAME","Canonical_Smiles","toxicity(mg/L)","Label","common_name","Data sets","ATSm1","CrippenLogP","SwHBa","ETA_dEpsilon_D"]
["LC50","Antimycin A","CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O",2.8e-05,2,"Fathead Minnow","training set",46.69018192,4.31438,0.843733733,0.04267]
["LC50","1,2,3,4,5-Pentachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1Cl",3.22e-05,2,"Fathead Minnow","training set",49.56474954,4.9536,11.48510974,0]
["LC50","Fenvalerate","CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.00018,2,"Fathead Minnow","training set",40.39633732,6.90588,30.31861424,0]
["LC50","2,2',3,3',4,4',5,5'-OCTACHLOROBIPHENYL (PCB-194)","Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl",0.0002,2,"Fathead Minnow","training set",81.70359926,8.6292,22.97180149,0]
["LC50","Endrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.00024,2,"Fathead Minnow","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Endosulfan","ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl",0.00029,2,"Fathead Minnow","training set",73.72885959,3.71469,3.902666149,0]
["LC50","2,3,4,2',3',4'-hexachlorobiphenyl","Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl",0.0006,2,"Fathead Minnow","training set",64.27769945,7.3224,23.22416442,0]
["LC50","RU-11679","CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc3coc(Cc4ccccc4)c3",0.0008,2,"Fathead Minnow","training set",29.32340711,5.29998,20.71285602,0]
["LC50","Cyfluthrin","CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2",0.00108,2,"Fathead Minnow","training set",48.61133136,6.46917,18.46855561,0]
["LC50","2,2',4,4',5,5'-Hexachlorobiphenyl","Clc1cc(Cl)c(cc1Cl)c2cc(Cl)c(Cl)cc2Cl",0.0013,2,"Fathead Minnow","training set",64.27769945,7.3224,23.31897924,0]
["LC50","2,2',3,3',4,4',6-HEPTACHLOROBIPHENYL (PCB-171)","Clc1ccc(c(Cl)c1Cl)c2c(Cl)cc(Cl)c(Cl)c2Cl",0.002,2,"Fathead Minnow","training set",72.99064935,7.9758,23.14073003,0]
["LC50","3,3',4,4'-Tetrachlorobinphenyl","Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2",0.002,2,"Fathead Minnow","training set",46.85179963,6.0156,23.37584803,0]
["LC50","Fospirate","COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl",0.0021,2,"Fathead Minnow","training set",48.24711997,3.34229,6.077234977,0]
["LC50","Pyridaben","CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C",0.0023,2,"Fathead Minnow","training set",39.33513258,5.11478,16.33382685,0]
["LC50","Fenpropathrin","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",0.00237,2,"Fathead Minnow","training set",28.68338741,5.49488,20.14804811,0]
["LC50","Resmethrin","CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.0027,2,"Fathead Minnow","training set",27.32340711,4.76578,20.1040615,0]
["LC50","Permethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2",0.003,2,"Fathead Minnow","training set",43.74930692,6.43467,23.64626273,0]
["LC50","N-Vinylcarbazole","C=Cn1c2ccccc2c3ccccc13",0.003,2,"Fathead Minnow","training set",15.3599803,4.30019,27.53703704,0]
["LC50","Rotenone","COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C",0.0034,2,"Fathead Minnow","training set",33.64681421,4.59946,17.57423163,0]
["LC50","Dieldrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0038,2,"Fathead Minnow","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Salicylanilide","Oc1ccccc1C(=O)Nc2ccccc2",0.0041,2,"Fathead Minnow","training set",17.90891837,3.21298,16.20466301,0.05787]
["LC50","Toxaphene","ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl",0.005,2,"Fathead Minnow","training set",79.70359926,5.30389,6.743732853,0]
["LC50","Hexachlorocyclopentadiene (HCCPD)","ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl",0.007,2,"Fathead Minnow","training set",57.27769945,4.40468,7.84585048,0]
["LC50","Methoxychlor","COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl",0.0075,2,"Fathead Minnow","training set",45.68778779,5.68999,21.94522018,0]
["LC50","(E)-Anethole (trans-Anethole)","COc1ccc(\\C=C\\C)cc1",0.00769,2,"Fathead Minnow","training set",11.77446904,3.04638,14.13462207,0]
["LC50","2,3,4,5,6-PENTACHLOROBIPHENYL (PCB-116)","Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2ccccc2",0.008,2,"Fathead Minnow","training set",55.56474954,6.669,23.16998483,0]
["LC50","3-tert-Butyl-2',5-dichloro-4'-nitro-2,6-cresotanilide","Cc1c(Cl)cc(c(O)c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])C(C)(C)C",0.0081,2,"Fathead Minnow","training set",45.24373656,6.0378,10.24529938,0.04296]
["LC50","Aldrin","ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@H](C=C4)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0082,2,"Fathead Minnow","training set",64.27769945,5.12258,9.610066033,0]
["LC50","DDT","Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.0085,2,"Fathead Minnow","training set",57.56474954,6.4788,25.17135067,0]
["LC50","2,2,4,5,5'-Pentochlorobiphenyl","Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)cc2Cl",0.01,2,"Fathead Minnow","training set",55.56474954,6.669,23.4158758,0]
["LC50","Terbufos","CCOP(=S)(OCC)SCSC(C)(C)C",0.013,2,"Fathead Minnow","training set",40.58261099,4.1769,0,0]
["LC50","Thiram","CN(C)C(=S)SSC(=S)N(C)C",0.013199607,2,"Fathead Minnow","training set",37.23097276,2.0608,3.905226337,0]
["LC50","AROCLOR 1242","Clc1ccc(c(Cl)c1)c2cccc(Cl)c2Cl",0.015,2,"Fathead Minnow","training set",46.85179963,6.0156,23.4357638,0]
["LC50","Sodium pentachlorophenate","[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.02,2,"Fathead Minnow","training set",51.33921857,5.29749,7.624183813,0]
["LC50","Profenofos","CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",0.0215,2,"Fathead Minnow","training set",83.07261464,5.28989,10.0272755,0]
["LC50","Heptachlor","ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl",0.023,2,"Fathead Minnow","training set",70.99064935,5.09388,9.654910837,0]
["LC50","CHLORDANE, TECHNICAL","Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl",0.0248,2,"Fathead Minnow","training set",79.70359926,5.60899,4.383623114,0]
["LC50","2,2',5,5'-Tetrachlorobiphenyl","Clc1ccc(Cl)c(c1)c2cc(Cl)ccc2Cl",0.03,2,"Fathead Minnow","training set",46.85179963,6.0156,23.5045419,0]
["LC50","Guthion","COP(=S)(OC)SCN1N=Nc2ccccc2C1=O",0.0317,2,"Fathead Minnow","training set",40.30926789,2.98809,8.566849387,0]
["LC50","1,3-Dichloro-4,6-dinitrobenzene","[O-][N+](=O)c1cc(c(Cl)cc1Cl)[N+](=O)[O-]",0.0349,2,"Fathead Minnow","training set",33.24373656,3.08969,3.682784636,0]
["LC50","Milbemectin","CCC1O[C@]2(CCC1C)C[C@@H]3C[C@@H](CC=C(C)CC(C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2",0.035,2,"Fathead Minnow","training set",44.42128325,4.86295,11.74150732,0.02622]
["LC50","alpha,alpha'-Dichloro-p-xylene","ClCc1ccc(CCl)cc1",0.039,2,"Fathead Minnow","training set",25.42589982,2.4852,12.13465706,0]
["LC50","Spiromesifen","Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",0.0401,2,"Fathead Minnow","training set",29.09787614,4.04655,8.199115463,0]
["LC50","Hexachlorocyclohexane (gamma isomer)","Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl",0.0438,2,"Fathead Minnow","training set",58.27769945,3.6444,0,0]
["LC50","C.I. Basic violet 1","CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C",0.047,2,"Fathead Minnow","training set",28.0799409,3.96397,34.52409641,0.01587]
["LC50","Allethrin","CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C",0.048,2,"Fathead Minnow","training set",24.32340711,4.01446,10.29486438,0]
["LC50","DDE","CC(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.05,2,"Fathead Minnow","training set",31.42589982,5.1285,23.96366128,0]
["LC50","S-Bioallethrin","CC(=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(=C2C)CC=C)C1(C)C)C",0.053,2,"Fathead Minnow","training set",24.32340711,4.01446,10.29486438,0]
["LC50","alpha-Bromo-2',5'-dimethoxyacetophenone","COc1ccc(OC)c(c1)C(=O)CBr",0.053,2,"Fathead Minnow","training set",59.5814979,2.24979,7.412704239,0]
["LC50","Potassium dimethyldithiocarbamate","CN(C)C(=S)[S-]",0.06,2,"Fathead Minnow","training set",18.61548638,0.3798,1.694444444,0]
["LC50","2,4,6-Tris(tert-butyl)phenol","CC(C)(C)c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C",0.0609,2,"Fathead Minnow","training set",19.77446904,5.65529,8.192268519,0.02202]
["LC50","Dimethrin","CC(=CC1C(C(=O)OCc2ccc(C)cc2C)C1(C)C)C",0.062,2,"Fathead Minnow","training set",22.54893807,3.84482,13.1167712,0]
["LC50","4-Decylaniline","CCCCCCCCCCc1ccc(N)cc1",0.063,2,"Fathead Minnow","training set",17.3599803,6.06029,10.58583951,0.04458]
["LC50","Captan","ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",0.065,2,"Fathead Minnow","training set",47.17552113,3.07358,4.569274796,0]
["LC50","Tridecylamine","CCCCCCCCCCCCCN",0.0654,2,"Fathead Minnow","training set",14.3599803,4.2561,0,0.05357]
["LC50","flubendiamide","Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(C(F)(F)F)C(F)(F)F",0.0665,2,"Fathead Minnow","training set",169.0985613,6.77681,2.444259101,0.03538]
["LC50","PYRETHRUM","CC1C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C(CC=CC=C)C1=O",0.074,2,"Fathead Minnow","training set",26.32340711,4.35275,14.76684682,0]
["LC50","O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate","CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2",0.0786,2,"Fathead Minnow","training set",36.23602328,3.93668,18.26360661,0]
["LC50","Diphenyl phthalate","O=C(Oc1ccccc1)c2ccccc2C(=O)Oc3ccccc3",0.08,2,"Fathead Minnow","training set",27.09787614,5.09497,23.68690445,0]
["LC50","heptachloronorbornene","ClC1C2(Cl)C=CC1(Cl)C(Cl)(Cl)C2(Cl)Cl",0.0856,2,"Fathead Minnow","training set",67.99064935,4.40639,5.527487997,0]
["LC50","Allyl isothiocyanate","C=CCN=C=S",0.0856,2,"Fathead Minnow","training set",12.48773334,0.27489,8.043065844,0]
["LC50","Dinoseb","CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",0.088,2,"Fathead Minnow","training set",21.59230578,3.37258,0.666851852,0.03736]
["LC50","1,2,4,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)cc1Cl",0.089,2,"Fathead Minnow","training set",40.85179963,4.3002,11.71631001,0]
["LC50","Triclocarban","Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1",0.092,2,"Fathead Minnow","training set",43.63327936,6.08897,19.86207784,0.05626]
["LC50","dioctyl benzene-1,4-dicarboxylate","CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC",0.092,2,"Fathead Minnow","training set",31.09787614,6.68959,6.79548419,0]
["LC50","Pentachlorophenol","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.095,2,"Fathead Minnow","training set",51.33921857,5.02979,8.261406036,0.05766]
["LC50","TRIFLURALIN","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.099,2,"Fathead Minnow","training set",31.68394946,4.08699,-2.90967876,0]
["LC50","Di-n-hexyl phthalate (DnHP)","CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",0.1,2,"Fathead Minnow","training set",27.09787614,5.12919,6.342393111,0]
["LC50","Diisononyl Phthalate","CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",0.1,2,"Fathead Minnow","training set",33.09787614,7.18159,6.44306394,0]
["LC50","Benfluralin","CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.1,2,"Fathead Minnow","training set",31.68394946,4.08699,-2.932831921,0]
["LC50","2,3,6-Trinitrotoluene","Cc1c(ccc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",0.1,2,"Fathead Minnow","training set",21.72675512,2.19471,-0.821481481,0]
["LC50","Clonitralid","Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]",0.102,2,"Fathead Minnow","training set",40.24373656,4.28698,11.33703175,0.05647]
["LC50","1-Dodecanamine","CCCCCCCCCCCCN",0.103,2,"Fathead Minnow","training set",13.3599803,3.866,0,0.05744]
["LC50","2-(Decylthio)ethanamine hydrochloride","CCCCCCCCCCSCCN",0.11,2,"Fathead Minnow","training set",20.48773334,3.819,0,0.05595]
["LC50","Diphenyl disulfide","S(Sc1ccccc1)c2ccccc2",0.11,2,"Fathead Minnow","training set",26.25550608,3.91909,25.74522634,0]
["LC50","Menadione","CC1=CC(=O)c2ccccc2C1=O",0.11,2,"Fathead Minnow","training set",14.54893807,1.90648,9.716018519,0]
["LC50","dioctyl benzene-1,3-dicarboxylate","CCCCCCCCOC(=O)c1cccc(c1)C(=O)OCCCCCCCC",0.113,2,"Fathead Minnow","training set",31.09787614,6.68959,6.663103237,0]
["LC50","Folpet","ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O",0.114,2,"Fathead Minnow","training set",47.17552113,3.22689,8.504560343,0]
["LC50","4-Octylaniline","CCCCCCCCc1ccc(N)cc1",0.119,2,"Fathead Minnow","training set",15.3599803,5.28009,10.54452372,0.0502]
["LC50","Chlorpyrifos","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",0.12,2,"Fathead Minnow","training set",55.60040397,4.79389,7.168587176,0]
["LC50","Ditridecyl phthalate","CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",0.12,2,"Fathead Minnow","training set",41.09787614,10.59059,6.58341439,0]
["LC50","1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester","CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.12,2,"Fathead Minnow","training set",27.09787614,4.98509,6.327602504,0]
["LC50","Manool","C[C@](O)(CC[C@H]1C(=C)CC[C@H]2C(C)(C)CCC[C@]12C)C=C",0.12,2,"Fathead Minnow","training set",21.77446904,5.35478,11.26948944,0.01984]
["LC50","Hexachlorocyclohexane","ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",0.125,2,"Fathead Minnow","training set",58.27769945,3.6444,0,0]
["LC50","Nonylphenol","CCCCCCCCCc1ccc(O)cc1",0.128,2,"Fathead Minnow","training set",16.77446904,5.05589,9.292683082,0.02635]
["LC50","1,2,3,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1",0.13,2,"Fathead Minnow","training set",40.85179963,4.3002,11.70131001,0]
["LC50","Isazophos-methyl","COP(=S)(OC)Oc1nc(Cl)n(n1)C(C)C",0.1379,2,"Fathead Minnow","training set",38.89446476,2.88948,1.448635641,0]
["LC50","4-Nonylphenol, branched","CC(C)CCCCCCc1ccc(O)cc1",0.13825,2,"Fathead Minnow","training set",16.77446904,4.91179,9.275079373,0.02635]
["LC50","Diisooctyl phthalate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",0.14,2,"Fathead Minnow","training set",31.09787614,6.40139,6.398598346,0]
["LC50","Octhilinone","CCCCCCCCN1SC=CC1=O",0.14,2,"Fathead Minnow","training set",21.26220238,2.38228,4.216899802,0]
["LC50","Phosalone","CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12",0.141,2,"Fathead Minnow","training set",50.07672623,4.41638,8.85812063,0]
["LC50","DEHP, Di(2-ethylhexyl)phthalate","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.16,2,"Fathead Minnow","training set",31.09787614,6.40139,6.468531202,0]
["LC50","2,4,4'-Trichlorobiphenyl","Clc1ccc(cc1)c2ccc(Cl)cc2Cl",0.16,2,"Fathead Minnow","training set",38.13884972,5.3622,23.45738049,0]
["LC50","NSC76676","[O-][N+](=O)c1cc(c2conc2c1)[N+](=O)[O-]",0.16,2,"Fathead Minnow","training set",19.95228608,1.92409,2.534992441,0]
["LC50","Dithianon","O=C1C2=C(SC(=C(S2)C#N)C#N)C(=O)c3ccccc13",0.165,2,"Fathead Minnow","training set",34.52440475,2.93455,14.41259291,0]
["LC50","TETRACHLOROPHENOL","Oc1c(Cl)c(Cl)cc(Cl)c1Cl",0.17,2,"Fathead Minnow","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Sulfotepp","CCOP(=S)(OCC)OP(=S)(OCC)OCC",0.178,2,"Fathead Minnow","training set",44.42867886,2.9392,0,0]
["LC50","1,2,3,4,7,7-Hexachloronorbornadiene","ClC1=C(Cl)C2(Cl)C=CC1(Cl)C2(Cl)Cl",0.188,2,"Fathead Minnow","training set",59.27769945,4.24048,9.383621399,0]
["LC50","Sulfluramid","CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",0.189,2,"Fathead Minnow","training set",64.57142177,4.8446,0,0.03381]
["LC50","3-Chloro-2-chloromethyl-1-propene","ClCC(=C)CCl",0.189,2,"Fathead Minnow","training set",21.42589982,1.94639,5.361454047,0]
["LC50","Didecyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC",0.19,2,"Fathead Minnow","training set",23.3599803,7.3442,0,0]
["LC50","Sulfometuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2",0.2,2,"Fathead Minnow","training set",36.44001942,2.26992,6.355192835,0.04652]
["LC50","3-Iodo-2-propynyl butylcarbamate","CCCCNC(=O)OCC#CI",0.2,2,"Fathead Minnow","training set",124.547581,1.58618,5.267896573,0.04161]
["LC50","Metsulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",0.2,2,"Fathead Minnow","training set",38.57446876,1.59079,3.211544034,0.04744]
["LC50","Undecylamine","CCCCCCCCCCCN",0.21,2,"Fathead Minnow","training set",12.3599803,3.4759,0,0.0619]
["LC50","2,6-Diphenylpyridine","c1ccc(cc1)c2cccc(n2)c3ccccc3",0.212,2,"Fathead Minnow","training set",18.3599803,4.91759,30.95342593,0]
["LC50","2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride, homopolymer","C[N+](C)(CC=C)CC=C",0.22,2,"Fathead Minnow","training set",9.359980301,1.28718,11.22444444,0]
["LC50","CARBOPHENOTHION","CCOP(=S)(OCC)SCSc1ccc(Cl)cc1",0.22,2,"Fathead Minnow","training set",51.29556089,4.52399,12.80219761,0]
["LC50","1,3,5-Trichloro-2,4-dinitrobenzene","[O-][N+](=O)c1c(Cl)cc(Cl)c(c1Cl)[N+](=O)[O-]",0.222,2,"Fathead Minnow","training set",41.95668647,3.74309,3.368251029,0]
["LC50","Trichloronat","CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl",0.225,2,"Fathead Minnow","training set",53.46595463,6.18128,10.60963337,0]
["LC50","1,3-Dichloropropene","ClC\\C=C\\Cl",0.239,2,"Fathead Minnow","training set",20.42589982,1.90389,4.530435528,0]
["LC50","Tetraethyl pyrophosphate","CCOP(=O)(OCC)OP(=O)(OCC)OCC",0.24,2,"Fathead Minnow","training set",33.72211085,1.4052,0,0]
["LC50","3'-Chloro-3-nitrosalicylanilide","Oc1c(cccc1[N+](=O)[O-])C(=O)Nc2cccc(Cl)c2",0.245,2,"Fathead Minnow","training set",31.53078665,3.63358,11.05512415,0.05706]
["LC50","Triclosan","Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl",0.25,2,"Fathead Minnow","training set",41.68778779,6.01608,17.52365045,0.03396]
["LC50","PHORATE","CCOP(=S)(OCC)SCSCC",0.25,2,"Fathead Minnow","training set",38.58261099,3.3983,0,0]
["LC50","Paraoxon","CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.25,2,"Fathead Minnow","training set",28.65720831,2.59559,5.444513399,0]
["LC50","Akton","CCOP(=S)(OCC)O\\C(=C\\Cl)\\c1cc(Cl)ccc1Cl",0.27,2,"Fathead Minnow","training set",57.24042367,5.33259,14.31970518,0]
["LC50","Isopropalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-]",0.27,2,"Fathead Minnow","training set",26.17781705,4.53269,3.300182351,0]
["LC50","Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.28,2,"Fathead Minnow","training set",24.3599803,6.6246,12.37385254,0]
["LC50","Butachlor","CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC",0.28,2,"Fathead Minnow","training set",30.62186828,4.91838,10.08802598,0]
["LC50","Adamantane","C1C2CC3CC(CC1C3)C2",0.285,2,"Fathead Minnow","training set",10,2.8326,0,0]
["LC50","1-Methyl-N-[2-(4-methyl-2-pentanyl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide","CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F",0.29,2,"Fathead Minnow","training set",36.48829539,5.58958,4.706991856,0.02529]
["LC50","3-(3,4-Dichlorophenoxy)benzaldehyde","Clc1ccc(Oc2cccc(C=O)c2)cc1Cl",0.3,2,"Fathead Minnow","training set",33.97483789,5.06738,19.35231878,0]
["LC50","2-(Digeranylamino)ethanol","CC(=CCC\\C(=C\\CN(CCO)C\\C=C(/C)\\CCC=C(C)C)\\C)C",0.303,2,"Fathead Minnow","training set",25.13444934,5.37086,14.8343143,0.01794]
["LC50","Ronnel","COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",0.305,2,"Fathead Minnow","training set",53.24042367,4.71429,10.12209303,0]
["LC50","Chloromethyl styrene","ClCc1cccc(C=C)c1",0.31,2,"Fathead Minnow","training set",17.71294991,2.54619,16.83602503,0]
["LC50","American Cyanamid 12009","CCCSCSP(=S)(OCC)OCC",0.32,2,"Fathead Minnow","training set",39.58261099,3.7884,0,0]
["LC50","Allyl alcohol","OCC=C",0.32,2,"Fathead Minnow","training set",4.774469036,0.09089,4.659722222,0.11833]
["LC50","Chlordecone","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",0.34,2,"Fathead Minnow","training set",98.90396811,4.85209,0.990691015,0]
["LC50","2-Tridecanone","CCCCCCCCCCCC(=O)C",0.36,2,"Fathead Minnow","training set",14.77446904,4.73019,0.340690551,0]
["LC50","3-(4-tert-Butylphenoxy)benzaldehyde","CC(C)(C)c1ccc(Oc2cccc(C=O)c2)cc1",0.366,2,"Fathead Minnow","training set",20.54893807,5.05808,19.3105485,0]
["LC50","Fluazifop butyl","CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1",0.37,2,"Fathead Minnow","training set",34.96398886,5.89767,8.555970639,0]
["LC50","4,4'-Sulfinylbis(2-aminobutanoic acid)","NC(CCS(=O)CCC(N)C(=O)O)C(=O)O",0.393,2,"Fathead Minnow","training set",26.72005882,-0.56131,-2.215980201,0.19261]
["LC50","2,3,4,5-Tetrachlorophenol","Oc1cc(Cl)c(Cl)c(Cl)c1Cl",0.41,2,"Fathead Minnow","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","1-Octyn-3-ol","CCCCCC(O)C#C",0.413,2,"Fathead Minnow","training set",9.774469036,1.64039,7.233631897,0.04852]
["LC50","alpha,alpha,alpha',alpha'-Tetrabromo-o-xylene","BrC(Br)c1ccccc1C(Br)Br",0.437,2,"Fathead Minnow","training set",185.0323632,4.5812,12.99713992,0]
["LC50","Quinoline","c1ccc2ncccc2c1",0.44,2,"Fathead Minnow","training set",10.3599803,2.63999,16.15212963,0]
["LC50","5-Chloro-2-(4-chlorophenoxy)phenol,","Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2",0.46,2,"Fathead Minnow","training set",32.97483789,5.36268,17.58192376,0.03421]
["LC50","N-Benzoyl-N-(3,4-dichlorophenyl)-L-alanine ethyl ester","CCOC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(Cl)c(Cl)c2",0.46,2,"Fathead Minnow","training set",42.10928722,5.35278,18.46000806,0]
["LC50","Pentachloropyridine","Clc1nc(Cl)c(Cl)c(Cl)c1Cl",0.466,2,"Fathead Minnow","training set",49.92472984,4.3486,8.185445816,0]
["LC50","Dibutyl (2E)-but-2-enedioate","CCCCOC(=O)\\C=C\\C(=O)OCCCC",0.469,2,"Fathead Minnow","training set",19.09787614,2.38928,1.203910987,0]
["LC50","Di-isodecyl phthalate (DIDP)","CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C",0.47,2,"Fathead Minnow","training set",35.09787614,7.96179,6.433250745,0]
["LC50","p-Bromodiphenyl ether","Brc1ccc(Oc2ccccc2)cc1",0.48,2,"Fathead Minnow","training set",58.03255983,4.74219,21.48153752,0]
["LC50","1,3,5-Trinitrobenzene","[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",0.49,2,"Fathead Minnow","training set",20.72675512,1.55009,-0.073888889,0]
["LC50","(-)-.beta.-Pinene","CC1(C)[C@H]2CCC(=C)[C@@H]1C2",0.502,2,"Fathead Minnow","training set",10,2.92489,5.649560185,0]
["LC50","DICOFOL","OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.509,2,"Fathead Minnow","training set",59.33921857,5.0257,22.43385067,0.02904]
["LC50","Dibromoacetonitrile","BrC(Br)C#N",0.55,2,"Fathead Minnow","training set",91.87616188,1.69209,2.235596708,0]
["LC50","Dibutyl terephthalate","CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC",0.59,2,"Fathead Minnow","training set",23.09787614,3.56879,6.538181884,0]
["LC50","o-Dinitrobenzene","[O-][N+](=O)c1ccccc1[N+](=O)[O-]",0.6,2,"Fathead Minnow","training set",15.81783674,1.78289,3.983333333,0]
["LC50","p-Dinitrobenzene","[O-][N+](=O)c1ccc(cc1)[N+](=O)[O-]",0.603,2,"Fathead Minnow","training set",15.81783674,1.78289,4.077037037,0]
["LC50","Metiram","[S-]C(=S)NCCNC(=S)[S-]",0.607,2,"Fathead Minnow","training set",35.23097276,-0.1708,3.308475057,0.09778]
["LC50","ACENAPHTHENE","C1Cc2cccc3cccc1c23",0.608,2,"Fathead Minnow","training set",12,2.9384,19.20101852,0]
["LC50","Pentachloroanisole","COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.65,2,"Fathead Minnow","training set",52.33921857,5.46299,9.739831962,0]
["LC50","Triphenyl phosphate","O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3",0.66,2,"Fathead Minnow","training set",31.74828994,5.55317,28.08249318,0]
["LC50","(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexene","CC(=C)[C@@H]1CCC(=CC1)C",0.702,2,"Fathead Minnow","training set",10,3.16128,9.228556311,0]
["LC50","2-Hydroxypropanenitrile","CC(O)C#N",0.71,2,"Fathead Minnow","training set",6.134449337,-0.04301,1.583333333,0.10556]
["LC50","Ethion","CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",0.72,2,"Fathead Minnow","training set",57.9097159,4.3465,0,0]
["LC50","alpha,alpha,alpha-Trifluoro-m-tolualdehyde","FC(F)(F)c1cccc(C=O)c1",0.76,2,"Fathead Minnow","training set",17.28060145,2.14519,3.876157407,0]
["LC50","5-Chlorosalicylaldehyde","Oc1ccc(Cl)cc1C=O",0.77,2,"Fathead Minnow","training set",19.26188798,1.82649,7.352379973,0.05654]
["LC50","N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","CC(F)c1nc(N)nc(NC2C(C)Cc3ccc(C)cc23)n1",0.77,2,"Fathead Minnow","training set",25.30194565,3.04061,10.69288661,0.06499]
["LC50","Butyl benzyl phthalate (BBP)","CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2",0.78,2,"Fathead Minnow","training set",26.09787614,3.62939,16.27319973,0]
["LC50","BIS(2-ETHYLHEXYL)ADIPATE","CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",0.78,2,"Fathead Minnow","training set",29.09787614,6.29989,-0.279762131,0]
["LC50","Furanace","OCc1cccc(\\C=C\\c2oc(cc2)[N+](=O)[O-])n1",0.82,2,"Fathead Minnow","training set",21.81783674,2.42127,12.52595252,0.03236]
["LC50","1-Bromooctane","CCCCCCCCBr",0.838,2,"Fathead Minnow","training set",52.25809079,3.7418,0,0]
["LC50","Carbofuran","CNC(=O)Oc1cccc2CC(C)(C)Oc12",0.844,2,"Fathead Minnow","training set",18.68338741,2.21708,7.323735828,0.03346]
["LC50","3,5-Dibromosalicylaldehyde","Oc1c(Br)cc(Br)cc1C=O",0.85,2,"Fathead Minnow","training set",99.06511965,2.69809,7.609341564,0.04596]
["LC50","Alkylbenzenesulfonate, linear","CCCCCCCCCCC(C)c1ccc(cc1)S(=O)(=O)[O-]",0.86,2,"Fathead Minnow","training set",30.45116015,5.73889,7.706654944,0]
["LC50","Aldicarb","CNC(=O)O\\N=C\\C(C)(C)SC",0.861,2,"Fathead Minnow","training set",20.39665171,1.21748,1.202158184,0.04744]
["LC50","Isopimaric acid","C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C1)C=C",0.87,2,"Fathead Minnow","training set",23.54893807,5.29247,9.547450342,0.02042]
["LC50","4,5-Dichlorocatechol","Oc1cc(Cl)c(Cl)cc1O",0.89,2,"Fathead Minnow","training set",26.97483789,2.77519,5.784636488,0.11508]
["LC50","2,4,5-TRICHLOROPHENOL","Oc1cc(Cl)c(Cl)cc1Cl",0.902,2,"Fathead Minnow","training set",33.91331876,3.72299,8.750473251,0.06203]
["LC50","N-{2-[1,1'-Bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide","Cn1cc(C(=O)Nc2ccccc2C3CC3C4CC4)c(n1)C(F)F",0.91,2,"Fathead Minnow","training set",28.85849822,4.81078,9.773678351,0.02299]
["LC50","Imazapyr","CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O",0.91,2,"Fathead Minnow","training set",22.40334801,1.03929,3.538707483,0.05564]
["LC50","S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE","CCCCSP(=O)(SCCCC)SCCCC",0.92,2,"Fathead Minnow","training set",41.80814195,6.6944,0,0]
["LC50","Carbazole","c1ccc2c(c1)[nH]c3ccccc23",0.93,2,"Fathead Minnow","training set",13.3599803,3.24439,21.7887037,0.03077]
["LC50","Cyprazine","CC(C)Nc1nc(Cl)nc(NC2CC2)n1",0.942,2,"Fathead Minnow","training set",24.51285141,2.72998,2.333425926,0.06812]
["LC50","Diethyl chloromalonate","CCOC(=O)C(Cl)C(=O)OCC",0.95,2,"Fathead Minnow","training set",22.81082605,0.95389,-0.917650892,0]
["LC50","alpha,alpha-2,6-Tetrachlorotoluene","ClC(Cl)c1c(Cl)cccc1Cl",0.97,2,"Fathead Minnow","training set",41.85179963,4.1285,12.11151578,0]
["LC50","Allyl methacrylate","CC(=C)C(=O)OCC=C",0.99,2,"Fathead Minnow","training set",10.54893807,1.37797,8.346843348,0]
["LC50","Tributyl phosphate","CCCCOP(=O)(OCCCC)OCCCC",1,2,"Fathead Minnow","training set",25.74828994,3.5646,0,0]
["LC50","C.I. Disperse blue 3","CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12",1,2,"Fathead Minnow","training set",25.04336771,2.47638,12.78760505,0.06491]
["LC50","Fenoprop-butotyl","CCCCOCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl",1,2,"Fathead Minnow","training set",48.23672587,5.50868,9.052764131,0]
["LC50","Benzaldehyde, 2,4,6-trinitro-","[O-][N+](=O)c1cc(c(C=O)c(c1)[N+](=O)[O-])[N+](=O)[O-]",1,2,"Fathead Minnow","training set",23.50122415,0.76909,-2.657970522,0]
["LC50","1-Dodecanol","CCCCCCCCCCCCO",1.01,1,"Fathead Minnow","training set",13.77446904,3.8996,0,0.03278]
["LC50","C10-16-Alkyldimethylamines oxides","CCCCCCCCCCCCC[N+](C)(C)[O-]",1.01,1,"Fathead Minnow","training set",18.13444934,4.8716,0,0]
["LC50","2,3,4,6-Tetrachlorophenol","Oc1c(Cl)cc(Cl)c(Cl)c1Cl",1.03,1,"Fathead Minnow","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","1-Undecanol","CCCCCCCCCCCO",1.04,1,"Fathead Minnow","training set",12.77446904,3.5095,0,0.03568]
["LC50","3,3'-Dichlorobenzidine","Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2",1.05,1,"Fathead Minnow","training set",32.14586042,4.98149,19.397488,0.10714]
["LC50","DIBENZOFURAN","o1c2ccccc2c3ccccc13",1.05,1,"Fathead Minnow","training set",13.77446904,3.51209,20.51425926,0]
["LC50","p-Fluorophenyl ether","Fc1ccc(Oc2ccc(F)cc2)cc1",1.06,1,"Fathead Minnow","training set",18.77855731,3.91898,11.6652003,0]
["LC50","2-Decyn-1-ol","CCCCCCCC#CCO",1.07,1,"Fathead Minnow","training set",11.77446904,2.42219,5.556676666,0.03914]
["LC50","Hexyl acrylate","CCCCCCOC(=O)C=C",1.09,1,"Fathead Minnow","training set",12.54893807,2.45598,4.177342687,0]
["LC50","p-Phenylazophenol","Oc1ccc(cc1)N=Nc2ccccc2",1.09,1,"Fathead Minnow","training set",16.49442964,4.07588,17.84935727,0.03153]
["LC50","Phenyl salicylate","Oc1ccccc1C(=O)Oc2ccccc2",1.09,1,"Fathead Minnow","training set",18.32340711,3.08058,14.9735519,0.03199]
["LC50","Triclopyr-butotyl","CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl",1.1,1,"Fathead Minnow","training set",47.59670617,4.51518,6.111629288,0]
["LC50","1,2,3,4-Tetrachlorobenzene","Clc1ccc(Cl)c(Cl)c1Cl",1.1,1,"Fathead Minnow","training set",40.85179963,4.3002,11.66890261,0]
["LC50","Pentafluorobenzaldehyde","Fc1c(F)c(F)c(C=O)c(F)c1F",1.1,1,"Fathead Minnow","training set",21.28468973,2.16299,-12.65944444,0]
["LC50","1-Benzoylacetone","CC(=O)CC(=O)c1ccccc1",1.1,1,"Fathead Minnow","training set",13.54893807,1.81679,9.237608182,0]
["LC50","Hexachloroethane","ClC(Cl)(Cl)C(Cl)(Cl)Cl",1.1,1,"Fathead Minnow","training set",54.27769945,3.7268,0,0]
["LC50","Dinitramine","CCN(CC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",1.18,1,"Fathead Minnow","training set",31.04392976,4.05199,-5.129485072,0.06367]
["LC50","2-Dodecanone","CCCCCCCCCCC(=O)C",1.18,1,"Fathead Minnow","training set",13.77446904,4.34009,0.338873134,0]
["LC50","2,4,6-Trinitrotoluene (TNT)","Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",1.2,1,"Fathead Minnow","training set",21.72675512,2.19471,-0.767222222,0]
["LC50","2,4,6-Triiodophenol","Oc1c(I)cc(I)cc1I",1.21,1,"Fathead Minnow","training set",342.6904568,3.57659,9.348717037,0.03671]
["LC50","1,4-Dibromobenzene","Brc1ccc(Br)cc1",1.22668,1,"Fathead Minnow","training set",94.51618158,3.2116,12.33184156,0]
["LC50","Tetrachlorocatechol","Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl",1.27,1,"Fathead Minnow","training set",44.4007377,4.08199,5.295569273,0.10805]
["LC50","5-Bromosalicylaldehyde","Oc1ccc(Br)cc1C=O",1.3,1,"Fathead Minnow","training set",54.80702886,1.93559,7.542587449,0.05091]
["LC50","Benomyl","CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12",1.3,1,"Fathead Minnow","training set",24.76332831,3.17567,7.538737927,0.05093]
["LC50","Neoabietic acid","CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)C",1.3,1,"Fathead Minnow","training set",23.54893807,5.43657,6.451257782,0.02042]
["LC50","Benzene, 2-methyl-1,4-dinitro-","Cc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-]",1.3,1,"Fathead Minnow","training set",16.81783674,2.42751,3.476296296,0]
["LC50","Tridiphane","Clc1cc(Cl)cc(c1)C2(CC(Cl)(Cl)Cl)CO2",1.32,1,"Fathead Minnow","training set",55.33921857,4.6381,11.91580072,0]
["LC50","4,4'-Isopropylidenebis(2,6-dichlorophenol)","CC(C)(c1cc(Cl)c(O)c(Cl)c1)c2cc(Cl)c(O)c(Cl)c2",1.33,1,"Fathead Minnow","training set",53.4007377,6.17519,16.77197096,0.05249]
["LC50","Chloroacetonitrile","ClCC#N",1.35,1,"Fathead Minnow","training set",12.07293021,0.81499,2.003257888,0]
["LC50","t-Butyl disulfide","CC(C)(C)SSC(C)(C)C",1.37,1,"Fathead Minnow","training set",22.25550608,3.9648,0,0]
["LC50","Chlorfenethol","CC(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",1.39,1,"Fathead Minnow","training set",33.20036885,3.6754,21.22616128,0.02921]
["LC50","Nerolidol","CC(=CCC\\C(=C\\CCC(C)(O)C=C)\\C)C",1.43,1,"Fathead Minnow","training set",16.77446904,4.17487,12.48889376,0.02635]
["LC50","Biphenyl","c1ccc(cc1)c2ccccc2",1.45,1,"Fathead Minnow","training set",12,3.402,23.33333333,0]
["LC50","Cyclohexyl acrylate","C=CC(=O)OC1CCCCC1",1.48,1,"Fathead Minnow","training set",12.54893807,2.20838,4.301671627,0]
["LC50","Dehydroabietic acid","CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1",1.5,1,"Fathead Minnow","training set",23.54893807,5.13879,10.58871523,0.02042]
["LC50","Methomyl","CNC(=O)ON=C(C)SC",1.5,1,"Fathead Minnow","training set",18.39665171,0.78648,0.507592593,0.06]
["LC50","3,4-Dinitrotoluene","Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",1.5,1,"Fathead Minnow","training set",16.81783674,1.81091,3.453148148,0]
["LC50","4,6-Dinitro-o-cresol (DNOC)","Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",1.54,1,"Fathead Minnow","training set",18.59230578,1.94181,0.291851852,0.04873]
["LC50","4-Chlorocatechol","Oc1ccc(Cl)cc1O",1.58,1,"Fathead Minnow","training set",18.26188798,2.12179,5.926762689,0.11756]
["LC50","Benzethonium chloride","CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1",1.6,1,"Fathead Minnow","training set",31.90891837,6.23369,22.82745295,0]
["LC50","CARBARYL","CNC(=O)Oc1cccc2ccccc12",1.6,1,"Fathead Minnow","training set",16.90891837,2.65678,15.49617323,0.03306]
["LC50","Fenthion","COP(=S)(OC)Oc1ccc(SC)c(C)c1",1.68,1,"Fathead Minnow","training set",36.22932698,2.99181,10.30397574,0]
["LC50","Chlorendate dimethyl","COC(=O)C1C(C(=O)OC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",1.7,1,"Fathead Minnow","training set",70.37557559,3.57038,2.944758755,0]
["LC50","Pentylbenzene","CCCCCc1ccccc1",1.71,1,"Fathead Minnow","training set",11,3.4193,12.17865623,0]
["LC50","1-Heptyn-3-ol","CCCCC(O)C#C",1.76,1,"Fathead Minnow","training set",8.774469036,1.25029,7.168084845,0.05509]
["LC50","1,3-Dibromopropane","BrCCCBr",1.79,1,"Fathead Minnow","training set",91.51618158,2.1663,0,0]
["LC50","2,4-Dichlorobenzaldehyde","Clc1ccc(C=O)c(Cl)c1",1.8,1,"Fathead Minnow","training set",26.20036885,2.77429,10.59768861,0]
["LC50","Difenoconazole","CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl",1.8,1,"Fathead Minnow","training set",45.82924783,5.23038,22.93729364,0]
["LC50","2,3-Dinitrotoluene","Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]",1.8,1,"Fathead Minnow","training set",16.81783674,1.86562,3.382592593,0]
["LC50","Disulfoton","CCOP(=S)(OCC)SCCSCC",1.87,1,"Fathead Minnow","training set",39.58261099,3.4408,0,0]
["LC50","Naphthalene","c1ccc2ccccc2c1",1.99,1,"Fathead Minnow","training set",10,2.8398,19.33333333,0]
["LC50","2',3',4'-Trichloroacetophenone","CC(=O)c1ccc(Cl)c(Cl)c1Cl",2,1,"Fathead Minnow","training set",35.91331876,3.81779,9.817938957,0]
["LC50","Trinitroglycerin","[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]",2.1,1,"Fathead Minnow","training set",23.05016222,-1.4431,0,0]
["LC50","Nonylamine","CCCCCCCCCN",2.16,1,"Fathead Minnow","training set",10.3599803,2.6957,0,0.07333]
["LC50","2-Hydroxy-3-methoxybenzaldehyde","COc1cccc(C=O)c1O",2.2,1,"Fathead Minnow","training set",13.32340711,1.18169,5.774814815,0.05076]
["LC50","ACRIDINE","c1ccc2nc3ccccc3cc2c1",2.24,1,"Fathead Minnow","training set",14.3599803,3.79319,23.08898148,0]
["LC50","Salicylaldehyde","Oc1ccccc1C=O",2.3,1,"Fathead Minnow","training set",10.54893807,1.17309,7.386759259,0.05704]
["LC50","Glyphosate-isopropylammonium","OP(=O)(O)CNCC(=O)[O-]",2.3,1,"Fathead Minnow","training set",19.88273928,-2.95141,-1.375200617,0.18538]
["LC50","Abietic acid","CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)O)[C@H]2CC1",2.38,1,"Fathead Minnow","training set",23.54893807,5.29247,7.289081344,0.02042]
["LC50","1-Decanol","CCCCCCCCCCO",2.4,1,"Fathead Minnow","training set",11.77446904,3.1194,0,0.03914]
["LC50","1,4-Dichlorobenzene","Clc1ccc(Cl)cc1",2.4,1,"Fathead Minnow","training set",23.42589982,2.9934,11.97389575,0]
["LC50","Methyldodecylbenzyl trimethyl ammonium chloride 80% and methyldodecylxylylene bis(trimethyl ammonium chloride) 20%","CCCCCCCCCCCCc1ccc(C)c(C[N+](C)(C)C)c1",2.4,1,"Fathead Minnow","training set",24.3599803,6.04472,11.59386197,0]
["LC50","2-(2,4,5-Trichlorophenoxy)propionic acid","CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O",2.4,1,"Fathead Minnow","training set",40.46225683,4.23338,8.11799234,0.04315]
["LC50","5-Methyl-2,4-dinitrobenzenamine","Cc1cc(N)c(cc1[N+](=O)[O-])[N+](=O)[O-]",2.4,1,"Fathead Minnow","training set",18.17781705,2.00971,1.574444444,0.0881]
["LC50","n-Hexane","CCCCCC",2.5,1,"Fathead Minnow","training set",6,2.5866,0,0]
["LC50","Ethyl acrylate","CCOC(=O)C=C",2.5,1,"Fathead Minnow","training set",8.548938071,0.89558,3.988240741,0]
["LC50","Pirimiphos-methyl","CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",2.5,1,"Fathead Minnow","training set",34.18151485,2.78261,4.015974129,0]
["LC50","4-(Hexyloxy)-m-anisaldehyde","CCCCCCOc1ccc(C=O)cc1OC",2.67,1,"Fathead Minnow","training set",19.32340711,3.43519,7.917747613,0]
["LC50","4,6-Dimethoxy-2-hydroxybenzaldehyde","COc1cc(O)c(C=O)c(OC)c1",2.68,1,"Fathead Minnow","training set",16.09787614,1.19029,4.14337963,0.04542]
["LC50","Diethyl decanedioate","CCOC(=O)CCCCCCCCC(=O)OCC",2.7,1,"Fathead Minnow","training set",21.09787614,3.46729,-0.194794311,0]
["LC50","2,4,6-Trichlorophenol","Oc1c(Cl)cc(Cl)cc1Cl",2.74,1,"Fathead Minnow","training set",33.91331876,3.72299,8.735473251,0.06203]
["LC50","4-Hexyloxyaniline","CCCCCCOc1ccc(N)cc1",2.8,1,"Fathead Minnow","training set",15.13444934,3.72869,9.242218908,0.06042]
["LC50","Chlorthion","COP(=S)(OC)Oc1ccc(c(Cl)c1)[N+](=O)[O-]",2.8,1,"Fathead Minnow","training set",40.72344223,3.23579,6.353475057,0]
["LC50","3-Trifluoromethyl-4-nitrophenol","Oc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]",2.84,1,"Fathead Minnow","training set",21.18951983,2.4537,-1.440138889,0.05544]
["LC50","Demeton","CCOP(=O)(OCC)SCCSCC",2.9,1,"Fathead Minnow","training set",34.22932698,2.6738,0,0]
["LC50","Phoxim","CCOP(=S)(OCC)O\\N=C(/C#N)\\c1ccccc1",2.9,1,"Fathead Minnow","training set",33.82153455,2.96519,12.28816201,0]
["LC50","3,4-Dichlorotoluene","Cc1ccc(Cl)c(Cl)c1",2.91,1,"Fathead Minnow","training set",24.42589982,3.02142,11.44148834,0]
["LC50","Iodoform","IC(I)I",2.92,1,"Fathead Minnow","training set",335.9159878,2.575,0,0]
["LC50","2-(2,4,5-Trichlorophenoxy)propanoic acid, 2-Butoxypropyl ester","CCCCO[C@@H](C)COC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl",3,1,"Fathead Minnow","training set",49.23672587,5.89718,9.048827338,0]
["LC50","Pentyl ether","CCCCCOCCCCC",3.04,1,"Fathead Minnow","training set",11.77446904,3.3834,0,0]
["LC50","Dichlorvos","COP(=O)(OC)OC=C(Cl)Cl",3.09,1,"Fathead Minnow","training set",35.17418976,1.62659,2.787612311,0]
["LC50","2-Hydroxypropyl acrylate","CC(O)COC(=O)C=C",3.1,1,"Fathead Minnow","training set",11.32340711,0.25648,3.736498488,0.06556]
["LC50","1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-","CC(C)C1=CC=C(C)CC1",3.15,1,"Fathead Minnow","training set",10,3.16128,7.650462963,0]
["LC50","3H-Indolium, 2-[2-[(2,4-dimethoxyphenyl)amino]ethenyl]-1,3,3-trimethyl-, chloride","COc1ccc(NC=CC2=[N+](C)c3ccccc3C2(C)C)c(OC)c1",3.2,1,"Fathead Minnow","training set",27.26889867,5.18347,24.62821146,0.01897]
["LC50","Geraniol","CC(=CCC\\C(=C\\CO)\\C)C",3.2,1,"Fathead Minnow","training set",11.77446904,2.52378,6.708227041,0.03914]
["LC50","Fenitrothion","COP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]",3.2,1,"Fathead Minnow","training set",33.01049232,2.66512,5.936527183,0]
["LC50","Thymol","CC(C)c1ccc(C)cc1O",3.2,1,"Fathead Minnow","training set",11.77446904,2.91421,8.349259259,0.03914]
["LC50","2,4-Dinitro-5-methylphenol","Cc1cc(O)c(cc1[N+](=O)[O-])[N+](=O)[O-]",3.2,1,"Fathead Minnow","training set",18.59230578,2.13311,0.3,0.04873]
["LC50","Benzaldehyde, 2-hydroxy-, oxime","O\\N=C\\c1ccccc1O",3.23,1,"Fathead Minnow","training set",11.90891837,1.57089,8.409848828,0.09889]
["LC50","2-Chloro-5-nitrobenzaldehyde","[O-][N+](=O)c1ccc(Cl)c(C=O)c1",3.24,1,"Fathead Minnow","training set",22.39633732,1.88809,6.330065158,0]
["LC50","2,5-Dinitrophenol","Oc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-]",3.36,1,"Fathead Minnow","training set",17.59230578,1.48849,0.927407407,0.05403]
["LC50","1-Bromohexane","CCCCCCBr",3.45,1,"Fathead Minnow","training set",50.25809079,2.9616,0,0]
["LC50","2-Naphthalenol","Oc1ccc2ccccc2c1",3.46,1,"Fathead Minnow","training set",11.77446904,2.91599,15.86975624,0.03914]
["LC50","Catechol","Oc1ccccc1O",3.5,1,"Fathead Minnow","training set",9.548938071,1.46839,5.994814815,0.11833]
["LC50","Flavone","O=C1C=C(Oc2ccccc12)c3ccccc3",3.5,1,"Fathead Minnow","training set",18.54893807,3.58927,21.19182115,0]
["LC50","1-Naphthol","Oc1cccc2ccccc12",3.57,1,"Fathead Minnow","training set",11.77446904,2.91599,15.6287963,0.03914]
["LC50","Dibutyl hexanedioate","CCCCOC(=O)CCCCC(=O)OCCCC",3.64,1,"Fathead Minnow","training set",21.09787614,3.46729,-0.328147533,0]
["LC50","Diazinon","CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C",3.7,1,"Fathead Minnow","training set",33.82153455,3.84001,4.221697863,0]
["LC50","2,5-Dimethyl-2,4-hexadiene","CC(=CC=C(C)C)C",3.78,1,"Fathead Minnow","training set",8,2.77118,6.946666667,0]
["LC50","Diphenylamine","N(c1ccccc1)c2ccccc2",3.79,1,"Fathead Minnow","training set",13.3599803,4.03029,22.52944444,0.03077]
["LC50","RDX (Cyclonite)","[O-][N+](=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-]",3.8,1,"Fathead Minnow","training set",21.80669602,-2.0694,0,0]
["LC50","4-Chlorophenol","Oc1ccc(Cl)cc1",3.8,1,"Fathead Minnow","training set",16.48741894,2.41619,9.008058985,0.06462]
["LC50","2-(Undecyloxy)ethanol","CCCCCCCCCCCOCCO",3.9,1,"Fathead Minnow","training set",16.54893807,3.5261,0,0.03139]
["LC50","Diphenyl oxide","O(c1ccccc1)c2ccccc2",4,1,"Fathead Minnow","training set",13.77446904,3.97969,21.255,0]
["LC50","Hexyl acetate","CCCCCCOC(=O)C",4,1,"Fathead Minnow","training set",11.54893807,2.36369,-0.169908825,0]
["LC50","3,7-bis(Diethylamino)-1-ethoxyphenoxazin-5-ium, Chloride","CCOc1cc(cc2OC3=CC(=[N+](CC)CC)C=CC3=Nc12)N(CC)CC",4,1,"Fathead Minnow","training set",29.62887897,4.45326,16.55007902,0]
["LC50","2-Chlorobiphenyl","Clc1ccccc1c2ccccc2",4,1,"Fathead Minnow","training set",20.71294991,4.0554,23.41868957,0]
["LC50","1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[[4-[(3-sulfophenyl)azo]-1-naphthalenyl]azo]-, disodium salt","[O-]S(=O)(=O)c1cccc(c1)N=Nc2ccc(N=Nc3ccc(Nc4ccccc4)c5c(cccc35)S(=O)(=O)[O-])c6ccccc26",4,1,"Fathead Minnow","training set",63.7022218,9.49645,37.64397029,0.01214]
["LC50","Styrene","C=Cc1ccccc1",4.02,1,"Fathead Minnow","training set",8,2.14689,16.66666667,0]
["LC50","1,2-Dibromobenzene","Brc1ccccc1Br",4.05,1,"Fathead Minnow","training set",94.51618158,3.2116,12.28443416,0]
["LC50","4-Chloro-3-methylphenol","Cc1cc(O)ccc1Cl",4.05,1,"Fathead Minnow","training set",17.48741894,2.44421,8.475651578,0.05614]
["LC50","Atrazine","CCNc1nc(Cl)nc(NC(C)C)n1",4.1,1,"Fathead Minnow","training set",23.51285141,2.58748,2.22287037,0.07398]
["LC50","2-Decanone","CCCCCCCCC(=O)C",4.1,1,"Fathead Minnow","training set",11.77446904,3.55989,0.333788449,0]
["LC50","Phenyl 4-aminosalicylate","Nc1ccc(C(=O)Oc2ccccc2)c(O)c1",4.13,1,"Fathead Minnow","training set",19.68338741,2.66278,13.00173748,0.08382]
["LC50","1,3-Diethylbenzene","CCc1cccc(CC)c1",4.15,1,"Fathead Minnow","training set",10,2.8114,11.66148148,0]
["LC50","DDD","ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2",4.4,1,"Fathead Minnow","training set",48.85179963,5.9123,24.88341717,0]
["LC50","SD-7727","CS(=O)(=O)Oc1ccc(Cl)cc1Cl",4.4,1,"Fathead Minnow","training set",36.87705996,2.84569,8.68731233,0]
["LC50","Methyl Parathion","COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]",4.46,1,"Fathead Minnow","training set",32.01049232,2.58239,6.56531781,0]
["LC50","Dibutyl butanedioate","CCCCOC(=O)CCC(=O)OCCCC",4.46,1,"Fathead Minnow","training set",19.09787614,2.68709,-0.637237917,0]
["LC50","Triton X-100","CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",4.5,1,"Fathead Minnow","training set",19.54893807,4.27229,10.35644038,0.02554]
["LC50","Cyclohexane","C1CCCCC1",4.53,1,"Fathead Minnow","training set",6,2.3406,0,0]
["LC50","Styrene oxide","C1OC1c2ccccc2",4.54,1,"Fathead Minnow","training set",9.774469036,1.4168,11.59018519,0]
["LC50","p-Phenoxybenzaldehyde","O=Cc1ccc(Oc2ccccc2)cc1",4.6,1,"Fathead Minnow","training set",16.54893807,3.76058,19.50281349,0]
["LC50","BisphenolA","CC(C)(c1ccc(O)cc1)c2ccc(O)cc2",4.6,1,"Fathead Minnow","training set",18.54893807,3.56159,17.24180209,0.0516]
["LC50","Benzyl methacrylate","CC(=C)C(=O)OCc1ccccc1",4.67,1,"Fathead Minnow","training set",14.54893807,2.12648,14.11029337,0]
["LC50","2,4,5-Tribromoimidazole","Brc1nc(Br)c(Br)[nH]1",4.7,1,"Fathead Minnow","training set",138.494233,2.2153,4.411522634,0.05833]
["LC50","2-Hydroxyethyl acrylate","OCCOC(=O)C=C",4.8,1,"Fathead Minnow","training set",10.32340711,-0.13202,3.707710695,0.07639]
["LC50","Flutolanil","CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1",4.8,1,"Fathead Minnow","training set",29.41505079,5.02699,9.866082808,0.02623]
["LC50","p-Phenoxyphenol","Oc1ccc(Oc2ccccc2)cc1",4.95,1,"Fathead Minnow","training set",15.54893807,4.05588,17.91057697,0.03397]
["LC50","N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl}-2-(trifluoromethyl)benzamide","FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1",4.95,1,"Fathead Minnow","training set",44.21964438,4.086,3.627340972,0.02755]
["LC50","Benzyl chloride","ClCc1ccccc1",5,1,"Fathead Minnow","training set",15.71294991,2.0859,12.08992112,0]
["LC50","Alachlor","CCc1cccc(CC)c1N(COC)C(=O)CCl",5,1,"Fathead Minnow","training set",27.62186828,3.74808,9.943458102,0]
["LC50","Maleic acid","OC(=O)C=CC(=O)O",5,1,"Fathead Minnow","training set",11.09787614,-0.12812,-1.398333333,0.15667]
["LC50","Simazine","CCNc1nc(Cl)nc(NCC)n1",5,1,"Fathead Minnow","training set",22.51285141,2.19898,2.23037037,0.08088]
["LC50","Dicumarol","OC1=C(CC2=C(O)c3ccccc3OC2=O)C(=O)Oc4ccccc14",5.11,1,"Fathead Minnow","training set",29.64681421,4.20586,11.87573507,0.04326]
["LC50","2-Octanamine","CCCCCCC(C)N",5.11,1,"Fathead Minnow","training set",9.359980301,2.304,0,0.08081]
["LC50","2-Chloro-benzamine","Nc1ccccc1Cl",5.13,1,"Fathead Minnow","training set",16.07293021,3.03049,10.23509602,0.10714]
["LC50","4-tert-Butylphenol","CC(C)(C)c1ccc(O)cc1",5.14,1,"Fathead Minnow","training set",11.77446904,3.06029,8.930138889,0.03914]
["LC50","1-Octanamine","CCCCCCCCN",5.19,1,"Fathead Minnow","training set",9.359980301,2.3056,0,0.08081]
["LC50","Dimethyl dioctyl ammonium chloride","CCCCCCCC[N+](C)(C)CCCCCCCC",5.2,1,"Fathead Minnow","training set",19.3599803,5.7838,0,0]
["LC50","4,4'-Dihydroxydiphenyl ether","Oc1ccc(Oc2ccc(O)cc2)cc1",5.22,1,"Fathead Minnow","training set",17.32340711,3.76148,14.55948728,0.0651]
["LC50","4-(Diethylamino)salicylaldehyde","CCN(CC)c1ccc(C=O)c(O)c1",5.36,1,"Fathead Minnow","training set",15.90891837,2.01929,7.077080499,0.03587]
["LC50","Oxamyl","CNC(=O)O\\N=C(/SC)\\C(=O)N(C)C",5.48,1,"Fathead Minnow","training set",23.53110105,-0.14522,-0.410619069,0.0446]
["LC50","4'-Chloro-3'-nitroacetophenone","CC(=O)c1ccc(Cl)c(c1)[N+](=O)[O-]",5.5,1,"Fathead Minnow","training set",23.39633732,2.27819,5.67132716,0]
["LC50","1-Nonanol","CCCCCCCCCO",5.52,1,"Fathead Minnow","training set",10.77446904,2.7293,0,0.04333]
["LC50","3,4-Dichloroaniline","Nc1ccc(Cl)c(Cl)c1",5.6,1,"Fathead Minnow","training set",24.78588012,3.68389,10.1670439,0.10851]
["LC50","C.I. Basic Brown 4","Cc1cc(N=Nc2ccc(C)c(c2)N=Nc3cc(C)c(N)cc3N)c(N)cc1N",5.6,1,"Fathead Minnow","training set",31.87984241,6.90173,19.8356193,0.11034]
["LC50","Ametryn","CCNc1nc(NC(C)C)nc(SC)n1",5.7,1,"Fathead Minnow","training set",22.92765454,3.06117,2.420740741,0.06484]
["LC50","2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide","COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C",5.8,1,"Fathead Minnow","training set",40.17080635,3.46237,32.80994046,0.01811]
["LC50","Benzaldehyde, 3-nitro-","[O-][N+](=O)c1cccc(C=O)c1",5.8,1,"Fathead Minnow","training set",13.68338741,1.23469,6.391944444,0]
["LC50","Dichlobenil","Clc1cccc(Cl)c1C#N",6,1,"Fathead Minnow","training set",25.78588012,2.93129,11.8665192,0]
["LC50","1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]-7-nitro-, monosodium salt","Oc1cc(c2cc(ccc2c1N=Nc3ccc4ccccc4c3O)[N+](=O)[O-])S(=O)(=O)[O-]",6,1,"Fathead Minnow","training set",43.62897719,5.26428,13.3279152,0.0376]
["LC50","1,2-Dichlorobenzene","Clc1ccccc1Cl",6.027,1,"Fathead Minnow","training set",23.42589982,2.9934,11.92648834,0]
["LC50","Sulcofuron-sodium","[O-]S(=O)(=O)c1cc(Cl)ccc1Oc2ccc(Cl)cc2NC(=O)Nc3ccc(Cl)c(Cl)c3",6.1,1,"Fathead Minnow","training set",72.57185845,8.25336,21.18878981,0.03918]
["LC50","3-Bromothiophene","Brc1ccsc1",6.19,1,"Fathead Minnow","training set",55.38584383,2.5106,9.022698045,0]
["LC50","D & C green 5","Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c4C(=O)c5ccccc5C(=O)c24)c(c1)S(=O)(=O)[O-]",6.2,1,"Fathead Minnow","training set",59.17121896,5.60961,17.00882713,0.02794]
["LC50","Piperonylbutoxide","CCCCOCCOCCOCc1cc2OCOc2cc1CCC",6.2,1,"Fathead Minnow","training set",27.87234518,3.87899,8.211357783,0]
["LC50","C.I. Acid Black 52","Oc1ccc2ccccc2c1N=Nc3c(O)cc(c4cc(ccc34)[N+](=O)[O-])S(=O)(=O)[O-]",6.2,1,"Fathead Minnow","training set",43.62897719,5.26428,13.31208498,0.0376]
["LC50","2,4,6-Tribromophenol","Oc1c(Br)cc(Br)cc1Br",6.25,1,"Fathead Minnow","training set",140.5487414,4.05029,9.272391975,0.04515]
["LC50","Cumene","CC(C)c1ccccc1",6.32,1,"Fathead Minnow","training set",9,2.81,11.93407407,0]
["LC50","1,6,7-Trimethylnaphthalene","Cc1cc2cccc(C)c2cc1C",6.4,1,"Fathead Minnow","training set",13,2.92386,17.83787037,0]
["LC50","1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chloride","CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC",6.43,1,"Fathead Minnow","training set",39.3599803,13.5858,0,0]
["LC50","Dimethyl nitroterephthalate","COC(=O)c1ccc(C(=O)OC)c(c1)[N+](=O)[O-]",6.52,1,"Fathead Minnow","training set",22.00679451,0.99539,1.091423847,0]
["LC50","2,4-DNP","Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",6.58,1,"Fathead Minnow","training set",17.59230578,1.85908,0.919259259,0.05403]
["LC50","Sodium dedecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)[O-]",6.6,1,"Fathead Minnow","training set",26.22562918,3.6979,0,0]
["LC50","Benzoic acid, ethyl ester","CCOC(=O)c1ccccc1",6.7,1,"Fathead Minnow","training set",12.54893807,1.83169,9.305065193,0]
["LC50","2,3,6-Trimethylnaphthalene","Cc1ccc2cc(C)c(C)cc2c1",6.7,1,"Fathead Minnow","training set",13,2.92386,17.8746353,0]
["LC50","Ioxynil","Oc1c(I)cc(cc1I)C#N",6.8,1,"Fathead Minnow","training set",233.4117745,2.53929,9.062956049,0.03849]
["LC50","n-Octyl cyanide","CCCCCCCCC#N",6.9,1,"Fathead Minnow","training set",10.3599803,3.32679,2.158594892,0]
["LC50","4-amino-2,6-dinitrotoluene","Cc1c(cc(N)cc1[N+](=O)[O-])[N+](=O)[O-]",6.9,1,"Fathead Minnow","training set",18.17781705,1.44782,1.543148148,0.0881]
["LC50","Chloramine-T","Cc1ccc(cc1)S(=O)(=O)[N-]Cl",7,1,"Fathead Minnow","training set",27.74962132,2.44471,8.401579918,0]
["LC50","1,3-Dinitrobenzene","[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]",7,1,"Fathead Minnow","training set",15.81783674,1.78289,4.045740741,0]
["LC50","Fenoxaprop ethyl","CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",7.12,1,"Fathead Minnow","training set",36.94527539,6.24456,16.46312513,0]
["LC50","3,4-Dichloro-1-butene","ClCC(Cl)C=C",7.17,1,"Fathead Minnow","training set",21.42589982,1.94479,5.784322702,0]
["LC50","Phosmet","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",7.3,1,"Fathead Minnow","training set",40.36377632,2.12959,7.813852429,0]
["LC50","Pentachloroethane","ClC(Cl)C(Cl)(Cl)Cl",7.34,1,"Fathead Minnow","training set",45.56474954,3.1603,0,0]
["LC50","Chlorobenzene","Clc1ccccc1",7.7,1,"Fathead Minnow","training set",14.71294991,2.34,12.00028121,0]
["LC50","1,3-Dichlorobenzene","Clc1cccc(Cl)c1",7.8,1,"Fathead Minnow","training set",23.42589982,2.9934,11.95889575,0]
["LC50","3-Chlorobiphenyl","Clc1cccc(c1)c2ccccc2",7.8,1,"Fathead Minnow","training set",20.71294991,4.0554,23.39890262,0]
["LC50","1,1-Dimethylhydrazine","CN(C)N",7.85,1,"Fathead Minnow","training set",4.719960603,-0.5783,0,0.2]
["LC50","1,5-Dimethyl-2,4-dinitrobenzene","Cc1cc(C)c(cc1[N+](=O)[O-])[N+](=O)[O-]",7.9,1,"Fathead Minnow","training set",17.81783674,2.51024,2.848888889,0]
["LC50","Metolachlor","CCc1cccc(C)c1N(C(C)COC)C(=O)CCl",8,1,"Fathead Minnow","training set",28.62186828,3.69941,9.934618108,0]
["LC50","Acrylonitrile","C=CC#N",8.4,1,"Fathead Minnow","training set",4.359980301,0.68838,5.993055556,0]
["LC50","2-CHLOROPHENOL","Oc1ccccc1Cl",8.4,1,"Fathead Minnow","training set",16.48741894,2.41619,8.960651578,0.06462]
["LC50","Ethoxylated C9-11 alcohols","CCCCCCCCCCOCC",8.5,1,"Fathead Minnow","training set",13.77446904,4.1636,0,0]
["LC50","4-Dimethylamino-3-methyl-2-butanone","CC(CN(C)C)C(=O)C",8.5,1,"Fathead Minnow","training set",10.13444934,1.00699,0.267314815,0]
["LC50","3-Methylindole","Cc1c[nH]c2ccccc12",8.84,1,"Fathead Minnow","training set",10.3599803,1.71402,14.20222222,0.04]
["LC50","Ethyl hexanoate","CCCCCC(=O)OCC",8.94,1,"Fathead Minnow","training set",11.54893807,2.36369,-0.059305556,0]
["LC50","Azulene","C1CCC2CCCC2CC1",9,1,"Fathead Minnow","training set",10,3.3668,0,0]
["LC50","1-Methylnapthalene","Cc1cccc2ccccc12",9,1,"Fathead Minnow","training set",11,2.86782,18.8587963,0]
["LC50","Ethylbenzene","CCc1ccccc1",9.09,1,"Fathead Minnow","training set",8,2.249,11.86490741,0]
["LC50","3-Benzyloxyaniline","Nc1cccc(OCc2ccccc2)c1",9.14,1,"Fathead Minnow","training set",16.13444934,3.00909,20.18586861,0.05621]
["LC50","3-Trifluoromethyl-4-nitrophenol sodium salt","[O-]c1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]",9.14,1,"Fathead Minnow","training set",21.18951983,1.8217,-2.077361111,0]
["LC50","Mexacarbate","CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1",9.26,1,"Fathead Minnow","training set",18.26889867,2.20742,7.169644274,0.03211]
["LC50","Dioxathion","CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC",9.3,1,"Fathead Minnow","training set",64.45865397,4.088,0,0]
["LC50","2-Chloro-6-fluorobenzaldehyde","Fc1cccc(Cl)c1C=O",9.41,1,"Fathead Minnow","training set",19.98946308,2.25999,5.928954047,0]
["LC50","Nitrapyrin","Clc1cccc(n1)C(Cl)(Cl)Cl",9.6,1,"Fathead Minnow","training set",42.21177993,3.6805,9.313684842,0]
["LC50","2-Methylbutanal","CCC(C)C=O",9.97,1,"Fathead Minnow","training set",6.774469036,1.46529,0.972222222,0]
["LC50","Hexachlorobenzene","Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",10,1,"Fathead Minnow","training set",58.27769945,5.607,11.2272428,0]
["LC50","Maleic hydrazide","O=C1NNC(=O)C=C1",10,1,"Fathead Minnow","training set",10.26889867,-1.13632,1.728425926,0.13833]
["LC50","2,4,5-T-triethylammonium","OC(=O)COc1cc(Cl)c(Cl)cc1Cl",10,1,"Fathead Minnow","training set",39.46225683,3.84488,8.106276543,0.04741]
["LC50","Norbornylene","C1CC2CC1C=C2",10,1,"Fathead Minnow","training set",7,1.89869,4.766203704,0]
["LC50","2-Butyn-1-ol","CC#CCO",10.1,0,"Fathead Minnow","training set",5.774469036,0.08159,4.934027778,0.09222]
["LC50","4-Nitrobenzaldehyde","[O-][N+](=O)c1ccc(C=O)cc1",10.1,0,"Fathead Minnow","training set",13.68338741,1.23469,6.485362812,0]
["LC50","1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, (1S,3aR,4S,8aS)-","CC1(C)CCCC2(C)C3CCC(C13)C2=C",10.2,0,"Fathead Minnow","training set",15,4.34119,6.080300926,0]
["LC50","4-Butylaniline","CCCCc1ccc(N)cc1",10.2,0,"Fathead Minnow","training set",11.3599803,3.71969,10.37286895,0.06713]
["LC50","4-Ethylphenol","CCc1ccc(O)cc1",10.4,0,"Fathead Minnow","training set",9.774469036,2.32519,8.863425926,0.04852]
["LC50","Carbon Tetrachloride","ClC(Cl)(Cl)Cl",10.4,0,"Fathead Minnow","training set",35.85179963,2.5529,0,0]
["LC50","Epichlorohydrin","ClCC1CO1",10.6,0,"Fathead Minnow","training set",13.48741894,0.624,0,0]
["LC50","Tetrachloroethylene","ClC(=C(Cl)Cl)Cl",10.8,0,"Fathead Minnow","training set",36.85179963,2.99439,3.796982167,0]
["LC50","Diethyl propanedioate","CCOC(=O)CC(=O)OCC",10.8,0,"Fathead Minnow","training set",14.09787614,0.73659,-1.072314815,0]
["LC50","Benzophenone","O=C(c1ccccc1)c2ccccc2",10.89,0,"Fathead Minnow","training set",14.77446904,2.88599,20.1537037,0]
["LC50","Methyl p-chlorobenzoate","COC(=O)c1ccc(Cl)cc1",10.9,0,"Fathead Minnow","training set",20.26188798,2.09499,9.144987402,0]
["LC50","2,4-Dinitro-m-toluidine","Cc1c(ccc(N)c1[N+](=O)[O-])[N+](=O)[O-]",10.9,0,"Fathead Minnow","training set",18.17781705,1.44782,1.503888889,0.0881]
["LC50","4-Propylphenol","CCCc1ccc(O)cc1",11,0,"Fathead Minnow","training set",10.77446904,2.71529,9.007734316,0.04333]
["LC50","2-Mercaptobenzothiazole","Sc1nc2ccccc2s1",11,0,"Fathead Minnow","training set",22.61548638,2.44778,13.16425583,0.04485]
["LC50","1,1-Diphenyl-2-propyn-1-ol","OC(C#C)(c1ccccc1)c2ccccc2",11.1,0,"Fathead Minnow","training set",16.77446904,2.06149,27.90148148,0.02635]
["LC50","Tris(2-butoxyethyl) phosphate","CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",11.2,0,"Fathead Minnow","training set",37.07169705,3.6144,0,0]
["LC50","Bromoxynil","Oc1c(Br)cc(cc1Br)C#N",11.5,0,"Fathead Minnow","training set",98.65063092,2.85509,9.008878601,0.04318]
["LC50","Butyl butyrate","CCCCOC(=O)CCC",11.6,0,"Fathead Minnow","training set",11.54893807,2.36369,-0.059305556,0]
["LC50","But-3-yn-2-ol","CC(O)C#C",11.7,0,"Fathead Minnow","training set",5.774469036,0.07999,6.75462963,0.09222]
["LC50","2,4'-Dichloroacetophenone","ClCC(=O)c1ccc(Cl)cc1",11.7,0,"Fathead Minnow","training set",27.20036885,2.72989,10.54841291,0]
["LC50","2',4'-Dichloroacetophenone","CC(=O)c1ccc(Cl)cc1Cl",11.7,0,"Fathead Minnow","training set",27.20036885,3.16439,10.00046639,0]
["LC50","Crotoxyphos","COP(=O)(OC)OC(=CC(=O)OC(C)c1ccccc1)C",11.9,0,"Fathead Minnow","training set",31.29722801,2.45108,10.87401657,0]
["LC50","2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-, monosodium salt","Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccccc4)cc1S(=O)(=O)[O-]",12,0,"Fathead Minnow","training set",38.72005882,3.77427,14.54984558,0.05565]
["LC50","Dicyclopentadiene","C1C=CC2C3CC(C=C3)C12",12,0,"Fathead Minnow","training set",10,2.23698,9.695092593,0]
["LC50","1-Octanol","CCCCCCCCO",12.2,0,"Fathead Minnow","training set",9.774469036,2.3392,0,0.04852]
["LC50","3-Methyl-2,6-dinitrobenzenamine","Cc1ccc(c(N)c1[N+](=O)[O-])[N+](=O)[O-]",12.2,0,"Fathead Minnow","training set",18.17781705,1.44782,1.503888889,0.0881]
["LC50","Pentanal","CCCCC=O",12.4,0,"Fathead Minnow","training set",6.774469036,1.60939,0.961805556,0]
["LC50","4-(2-Methyl-4-chlorophenoxy)butyric acid","Cc1cc(Cl)ccc1OCCCC(=O)O",12.5,0,"Fathead Minnow","training set",25.03635701,3.40101,8.727417529,0.03744]
["LC50","Benzene","c1ccccc1",12.5,0,"Fathead Minnow","training set",6,1.6866,12,0]
["LC50","2-nitrobenzaldehyde","[O-][N+](=O)c1ccccc1C=O",12.5,0,"Fathead Minnow","training set",13.68338741,1.23469,6.231018519,0]
["LC50","CRESOL, ORTHO-","Cc1ccccc1O",12.55,0,"Fathead Minnow","training set",8.774469036,1.84552,8.543703704,0.05509]
["LC50","Toluene","Cc1ccccc1",12.6,0,"Fathead Minnow","training set",7,1.71462,11.58333333,0]
["LC50","Cresols","Cc1ccc(O)cc1",12.8,0,"Fathead Minnow","training set",8.774469036,1.79081,8.591111111,0.05509]
["LC50","2,4,6-Trimethylphenol","Cc1cc(C)c(O)c(C)c1",13,0,"Fathead Minnow","training set",10.77446904,1.90156,7.48462963,0.04333]
["LC50","2,6-dinitro-4-methylaniline","Cc1cc(c(N)c(c1)[N+](=O)[O-])[N+](=O)[O-]",13,0,"Fathead Minnow","training set",18.17781705,1.39311,1.543148148,0.0881]
["LC50","2,4-Dihydroxybenzaldehyde","Oc1ccc(C=O)c(O)c1",13.1,0,"Fathead Minnow","training set",12.32340711,0.87869,4.245833333,0.105]
["LC50","2-Allylphenol","Oc1ccccc1CC=C",13.2,0,"Fathead Minnow","training set",10.77446904,2.41748,13.91064815,0.04333]
["LC50","Butyraldehyde","CCCC=O",13.4,0,"Fathead Minnow","training set",5.774469036,1.21929,0.930555556,0]
["LC50","Xylene","Cc1cccc(C)c1",13.4,0,"Fathead Minnow","training set",8,1.74264,11.125,0]
["LC50","Methyl 2,5-dichlorobenzoate","COC(=O)c1cc(Cl)ccc1Cl",13.8,0,"Fathead Minnow","training set",28.97483789,2.74839,9.03244513,0]
["LC50","3,4-Dimethylphenol","Cc1ccc(O)cc1C",14,0,"Fathead Minnow","training set",9.774469036,1.81883,8.058703704,0.04852]
["LC50","1H-Indene, 2,3-dihydro-","C1Cc2ccccc2C1",14,0,"Fathead Minnow","training set",9,2.1753,11.86935185,0]
["LC50","Hexanal","CCCCCC=O",14,0,"Fathead Minnow","training set",7.774469036,1.99949,0.981805556,0]
["LC50","Vinyl Acetate","CC(=O)OC=C",14,0,"Fathead Minnow","training set",7.548938071,0.85308,3.928611111,0]
["LC50","Diquat dibromide","C1C[n+]2ccccc2c3cccc[n+]13",14,0,"Fathead Minnow","training set",14.7199606,3.39118,19.59685185,0]
["LC50","Diuron","CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",14.2,0,"Fathead Minnow","training set",30.92032945,3.28498,9.889138917,0.04066]
["LC50","2,6-Diisopropylaniline","CC(C)c1cccc(C(C)C)c1N",14.2,0,"Fathead Minnow","training set",13.3599803,4.62389,9.850555556,0.05744]
["LC50","2-amino-4,6-dinitrotoluene","Cc1c(N)cc(cc1[N+](=O)[O-])[N+](=O)[O-]",14.8,0,"Fathead Minnow","training set",18.17781705,2.55611,1.566296296,0.0881]
["LC50","Methylene blue","CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C",15,0,"Fathead Minnow","training set",27.20769394,3.72538,21.31803655,0]
["LC50","HMX (Octogen)","[O-][N+](=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",15,0,"Fathead Minnow","training set",29.07559469,-2.7592,0,0]
["LC50","2-Chloro-6-methylbenzonitrile","Cc1cccc(Cl)c1C#N",15.1,0,"Fathead Minnow","training set",18.07293021,2.36062,11.40867627,0]
["LC50","2-Nonanone","CCCCCCCC(=O)C",15.2,0,"Fathead Minnow","training set",10.77446904,3.16979,0.330091175,0]
["LC50","2,3-dimethylpentanal","CCC(C)C(C)C=O",16,0,"Fathead Minnow","training set",8.774469036,2.10139,1.021990741,0]
["LC50","4-Phenylpyridine","c1ccc(cc1)c2ccncc2",16.1,0,"Fathead Minnow","training set",12.3599803,2.797,20.36244756,0]
["LC50","1,2-Dimethylbenzene","Cc1ccccc1C",16.1,0,"Fathead Minnow","training set",8,1.74264,11.09259259,0]
["LC50","Cyanazine","CCNc1nc(Cl)nc(NC(C)(C)C#N)n1",16.3,0,"Fathead Minnow","training set",25.87283172,2.74237,3.932354655,0.06587]
["LC50","3-Pyridinecarboxaldehyde","O=Cc1cccnc1",16.4,0,"Fathead Minnow","training set",9.134449337,0.86249,7.975925926,0]
["LC50","N,N-Diethylaniline","CCN(CC)c1ccccc1",16.4,0,"Fathead Minnow","training set",11.3599803,2.5328,11.81148148,0]
["LC50","Diethyl Phthalate","CCOC(=O)c1ccccc1C(=O)OCC",16.8,0,"Fathead Minnow","training set",19.09787614,2.00839,5.903932351,0]
["LC50","Diethyl hexanedioate","CCOC(=O)CCCCC(=O)OCC",16.8,0,"Fathead Minnow","training set",17.09787614,1.90689,-0.395631719,0]
["LC50","4-Fluoroaniline","Nc1ccc(F)cc1",16.9,0,"Fathead Minnow","training set",9.86202444,1.06899,6.042222222,0.11786]
["LC50","Diethylmaleate","CCOC(=O)C=CC(=O)OCC",18,0,"Fathead Minnow","training set",15.09787614,0.82888,1.01324641,0]
["LC50","5-Hexyldihydro-2(3H)-furanone","CCCCCCC1CCC(=O)O1",18,0,"Fathead Minnow","training set",13.54893807,2.89629,-0.004174514,0]
["LC50","Butyl acetate","CCCCOC(=O)C",18,0,"Fathead Minnow","training set",9.548938071,1.58349,-0.181990741,0]
["LC50","Coumaphos","CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C",18,0,"Fathead Minnow","training set",45.36346192,4.47427,9.462197206,0]
["LC50","trans-1,2-Dichlorocyclohexane","Cl[C@@H]1CCCC[C@H]1Cl",18.4,0,"Fathead Minnow","training set",23.42589982,2.7752,0,0]
["LC50","2,6-Dinitrotoluene","Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",18.5,0,"Fathead Minnow","training set",16.81783674,1.86562,3.397592593,0]
["LC50","Thiocarbanilide","S=C(Nc1ccccc1)Nc2ccccc2",18.9,0,"Fathead Minnow","training set",22.84771364,4.09559,23.87770744,0.05185]
["LC50","2-Chloro-4-nitroaniline","Nc1ccc(cc1Cl)[N+](=O)[O-]",18.9,0,"Fathead Minnow","training set",20.98184858,2.25129,6.191947874,0.10376]
["LC50","Silvex, isooctyl ester","CCCC(C)CCCOC(=O)C(C)Oc1cc(Cl)c(Cl)cc1Cl",19,0,"Fathead Minnow","training set",48.46225683,6.90838,9.266680501,0]
["LC50","2-Fluorotoluene","Cc1ccccc1F",19.3,0,"Fathead Minnow","training set",9.502044139,1.56952,7.269259259,0]
["LC50","Ethyl salicylate","CCOC(=O)c1ccccc1O",19.6,0,"Fathead Minnow","training set",14.32340711,1.53729,5.967380008,0.04551]
["LC50","Benzidine","Nc1ccc(cc1)c2ccc(N)cc2",20,0,"Fathead Minnow","training set",14.7199606,3.67469,19.44893634,0.10159]
["LC50","Pinoxaden","CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O",20,0,"Fathead Minnow","training set",32.81783674,3.2379,8.898840992,0]
["LC50","2,4-Dimethoxybenzaldehyde","COc1ccc(C=O)c(OC)c1",20.1,0,"Fathead Minnow","training set",14.32340711,1.48469,7.526805556,0]
["LC50","1,1,2,2-Tetrachloroethane","ClC(Cl)C(Cl)Cl",20.3,0,"Fathead Minnow","training set",36.85179963,2.5938,0,0]
["LC50","4-Bromophenyl 3-pyridyl ketone","Brc1ccc(cc1)C(=O)c2cccnc2",20.4,0,"Fathead Minnow","training set",59.39254013,3.04349,17.51385677,0]
["LC50","Thiosemicarbazide","NNC(=S)N",20.8,0,"Fathead Minnow","training set",12.20769394,-1.3067,0.708333333,0.34667]
["LC50","3,5-Dinitroaniline","Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",21.2,0,"Fathead Minnow","training set",17.17781705,1.36509,2.217962963,0.09709]
["LC50","N,N-Diethylcyclohexylamine","CCN(CC)C1CCCCC1",21.4,0,"Fathead Minnow","training set",11.3599803,2.6609,0,0]
["LC50","Propyl sulfide","CCCSCCC",21.7,0,"Fathead Minnow","training set",13.12775304,2.5396,0,0]
["LC50","2-Acetamidophenol","CC(=O)Nc1ccccc1O",22.1,0,"Fathead Minnow","training set",12.90891837,2.18458,6.932773998,0.08858]
["LC50","Phenol","Oc1ccccc1",23,0,"Fathead Minnow","training set",7.774469036,1.76279,9.034444444,0.06369]
["LC50","Phosphorodithioic acid, O,O-dimethyl ester","COP(=S)(S)OC",23.5,0,"Fathead Minnow","training set",26.45485795,1.1041,0,0.08333]
["LC50","Secobarbital sodium","CCCC(C)C1(CC=C)C(=O)NC(=NC1=O)[O-]",23.6,0,"Fathead Minnow","training set",20.04336771,0.41557,3.023685752,0.03235]
["LC50","4-(Diethylamino)benzaldehyde","CCN(CC)c1ccc(C=O)cc1",23.9,0,"Fathead Minnow","training set",14.13444934,2.31369,10.43735828,0]
["LC50","Eugenol","COc1cc(CC=C)ccc1O",24,0,"Fathead Minnow","training set",13.54893807,2.42608,12.47719104,0.0406]
["LC50","Propanoic acid, 2-hydroxy-, octyl ester","CCCCCCCCOC(=O)C(C)O",24,0,"Fathead Minnow","training set",16.32340711,2.50479,-0.515223897,0.03762]
["LC50","2-Methyl-6-nitroaniline","Cc1cccc(c1N)[N+](=O)[O-]",24.3,0,"Fathead Minnow","training set",13.26889867,1.68062,5.704444444,0.09417]
["LC50","4-nitrobenzonitrile","c1ccc2cnncc2c1",24.4,0,"Fathead Minnow","training set",10.7199606,1.6298,13.80759259,0]
["LC50","2,4,4-Trimethyl-2-pentanamine","CC(C)(C)CC(C)(C)N",24.6,0,"Fathead Minnow","training set",9.359980301,2.1599,0,0.08081]
["LC50","4-Methyl-2-nitroaniline","Cc1ccc(N)c(c1)[N+](=O)[O-]",24.8,0,"Fathead Minnow","training set",13.26889867,1.62591,5.751851852,0.09417]
["LC50","Amantadine","NC12CC3CC(CC(C3)C1)C2",25,0,"Fathead Minnow","training set",11.3599803,1.9139,0,0.06713]
["LC50","1,5-Dichloropentane","ClCCCCCCl",25.3,0,"Fathead Minnow","training set",22.42589982,2.6343,0,0]
["LC50","4-Methyl-3-nitroaniline","Cc1ccc(N)cc1[N+](=O)[O-]",25.8,0,"Fathead Minnow","training set",13.26889867,1.68062,5.751851852,0.09417]
["LC50","Ethyl 4-aminobenzoate","CCOC(=O)c1ccc(N)cc1",25.9,0,"Fathead Minnow","training set",13.90891837,1.41389,7.505276361,0.08016]
["LC50","Thiopental, sodium salt","CCCC(C)C1(CC)C(=O)NC(=NC1=O)[S-]",26.2,0,"Fathead Minnow","training set",24.39665171,1.50988,0.202243953,0.03309]
["LC50","N,N-Diphenylformamide","O=CN(c1ccccc1)c2ccccc2",26.3,0,"Fathead Minnow","training set",16.13444934,3.74208,21.69036281,0]
["LC50","Molinate","CCSC(=O)N1CCCCCC1",27,0,"Fathead Minnow","training set",19.26220238,2.16859,0.573518519,0]
["LC50","2,6-Dimethylphenol","Cc1cccc(C)c1O",27,0,"Fathead Minnow","training set",9.774469036,1.87354,8.011296296,0.04852]
["LC50","Methyl 4-chloro-2-nitrobenzoate","COC(=O)c1ccc(Cl)cc1[N+](=O)[O-]",27.2,0,"Fathead Minnow","training set",25.17080635,1.86219,4.565820736,0]
["LC50","p-Ethoxybenzaldehyde","CCOc1ccc(C=O)cc1",27.6,0,"Fathead Minnow","training set",12.54893807,1.86619,9.331642101,0]
["LC50","2-Ethyl-1-hexanol","CCCCC(CC)CO",28.2,0,"Fathead Minnow","training set",9.774469036,2.1951,0,0.04852]
["LC50","1-Fluoro-4-nitrobenzene","[O-][N+](=O)c1ccc(F)cc1",28.4,0,"Fathead Minnow","training set",13.41096251,2.15479,3.785185185,0]
["LC50","alpha,alpha,alpha-4-Tetrafluoro-o-toluidine","Nc1ccc(F)cc1C(F)(F)F",29.6,0,"Fathead Minnow","training set",18.36815686,2.90969,-0.41587963,0.11497]
["LC50","Thioglycolic acid","OC(=O)CS",30,0,"Fathead Minnow","training set",12.67669111,0.23469,-0.661694102,0.21714]
["LC50","3-Nitrotoluene","Cc1cccc(c1)[N+](=O)[O-]",30,0,"Fathead Minnow","training set",11.90891837,2.04371,7.58537037,0]
["LC50","1-Hexen-3-ol","CCCC(O)C=C",30.4,0,"Fathead Minnow","training set",7.774469036,1.25959,4.988240741,0.06369]
["LC50","Acetaldehyde","CC=O",30.8,0,"Fathead Minnow","training set",3.774469036,0.43909,0.75,0]
["LC50","5-Nonanone","CCCCC(=O)CCCC",31,0,"Fathead Minnow","training set",10.77446904,3.16979,0.44787037,0]
["LC50","p-(tert-Butyl)benzamide","CC(C)(C)c1ccc(cc1)C(=O)N",31.9,0,"Fathead Minnow","training set",14.13444934,2.05139,8.81704554,0.0653]
["LC50","3-(Hexahydro-4,7-methanoindan-5-yl)-1,1-dimethylurea","CN(C)C(=O)NC1CC2CC1C3CCCC23",32,0,"Fathead Minnow","training set",17.49442964,1.68029,0.089904573,0.02929]
["LC50","Butyl ether","CCCCOCCCC",32.3,0,"Fathead Minnow","training set",9.774469036,2.6032,0,0]
["LC50","4-Amino-2-nitrophenol","Nc1ccc(O)c(c1)[N+](=O)[O-]",33.2,0,"Fathead Minnow","training set",14.04336771,1.30349,3.202962963,0.1461]
["LC50","Temephos","COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1",34.1,0,"Fathead Minnow","training set",61.33090093,4.90508,21.53662051,0]
["LC50","Benzoyl chloride","ClC(=O)c1ccccc1",34.1,0,"Fathead Minnow","training set",17.48741894,2.03399,10.51174211,0]
["LC50","1-Heptanol","CCCCCCCO",34.5,0,"Fathead Minnow","training set",8.774469036,1.9491,0,0.05509]
["LC50","Tetrahydrofurfuryl methacrylate","CC(=C)C(=O)OCC1CCCO1",34.7,0,"Fathead Minnow","training set",14.32340711,1.44478,3.59464144,0]
["LC50","(+-)-4-Pentyn-2-ol","CC(O)CC#C",35.1,0,"Fathead Minnow","training set",6.774469036,0.47009,7.136574074,0.0754]
["LC50","2-Octanone","CCCCCCC(=O)C",35.3,0,"Fathead Minnow","training set",9.774469036,2.77969,0.325095427,0]
["LC50","3-Butyn-1-ol","OCCC#C",36.1,0,"Fathead Minnow","training set",5.774469036,0.08159,6.996388889,0.09222]
["LC50","1-Bromobutane","CCCCBr",36.7,0,"Fathead Minnow","training set",48.25809079,2.1814,0,0]
["LC50","Carbamic acid, monoammonium salt","NC(=O)[O-]",37,0,"Fathead Minnow","training set",5.908918372,-2.11361,-1.583333333,0.29445]
["LC50","2-Chloroethanol","OCCCl",37,0,"Fathead Minnow","training set",12.48741894,0.2175,0,0.15262]
["LC50","2,3,4,5,6-Pentafluoroaniline","Nc1c(F)c(F)c(F)c(F)c1F",37.1,0,"Fathead Minnow","training set",19.870201,1.62539,-11.66555556,0.12823]
["LC50","o-Nitrotoluene","Cc1ccccc1[N+](=O)[O-]",37.1,0,"Fathead Minnow","training set",11.90891837,2.09842,7.537962963,0]
["LC50","N,N-Dimethylbenzylamine","CN(C)Cc1ccccc1",37.8,0,"Fathead Minnow","training set",10.3599803,1.4087,11.82324074,0]
["LC50","Isopropyl methacrylate","CC(C)OC(=O)C(=C)C",38,0,"Fathead Minnow","training set",10.54893807,1.67418,3.56662037,0]
["LC50","Terbumeton","CCNc1nc(NC(C)(C)C)nc(OC)n1",38,0,"Fathead Minnow","training set",18.57437054,2.33278,1.32787037,0.06366]
["LC50","1,5-Hexadien-3-ol","OC(CC=C)C=C",38.1,0,"Fathead Minnow","training set",7.774469036,0.96178,9.96912037,0.06369]
["LC50","4-Fluoro-N-methylaniline","CNc1ccc(F)cc1",38.4,0,"Fathead Minnow","training set",10.86202444,1.52849,6.951759259,0.05683]
["LC50","Dimethyl phthalate","COC(=O)c1ccccc1C(=O)OC",39,0,"Fathead Minnow","training set",17.09787614,1.22819,5.647037037,0]
["LC50","2,6-Dinitrophenol","Oc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",39.7,0,"Fathead Minnow","training set",17.59230578,1.48849,0.848703704,0.05403]
["LC50","Resorcinol","Oc1cccc(O)c1",40,0,"Fathead Minnow","training set",9.548938071,1.46839,6.027222222,0.11833]
["LC50","Acetyl bromide","CC(=O)Br",40.6,0,"Fathead Minnow","training set",48.03255983,1.16169,0.400462963,0]
["LC50","1-(p-Toluenesulfonyl)imidazole","Cc1ccc(cc1)S(=O)(=O)n2ccnc2",41.8,0,"Fathead Minnow","training set",23.39665171,1.66201,12.67568316,0]
["LC50","5-Hydroxy-2-nitrobenzaldehyde","Oc1ccc(c(C=O)c1)[N+](=O)[O-]",41.9,0,"Fathead Minnow","training set",15.45785644,0.94029,3.026111111,0.05299]
["LC50","Acetyl chloride","CC(=O)Cl",42,0,"Fathead Minnow","training set",12.48741894,1.00559,0.330246914,0]
["LC50","Ethylene glycol monoethyl ether acetate","CCOCCOC(=O)C",42.1,0,"Fathead Minnow","training set",11.32340711,0.81989,-0.254904573,0]
["LC50","alpha,alpha,alpha-Trifluoro-o-tolunitrile","FC(F)(F)c1ccccc1C#N",42.2,0,"Fathead Minnow","training set",16.86611272,2.3569,4.936967593,0]
["LC50","1,1,1-Trichloroethane","CC(Cl)(Cl)Cl",42.3,0,"Fathead Minnow","training set",28.13884972,2.3765,0,0]
["LC50","O,O-dimethyl phosphorothionate","COP(=S)(O)OC",42.5,0,"Fathead Minnow","training set",21.10157395,0.1666,0,0.09226]
["LC50","Fensulfothion","CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C",43.1,0,"Fathead Minnow","training set",39.00379602,3.06969,9.409111675,0]
["LC50","Tralkoxydim","CCON=C(CC)C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C",44,0,"Fathead Minnow","training set",26.68338741,3.99184,10.00113298,0.0205]
["LC50","trans-2-Phenyl-1-cyclohexanol","O[C@@H]1CCCC[C@H]1c2ccccc2",44.4,0,"Fathead Minnow","training set",13.77446904,2.7051,11.68005173,0.03278]
["LC50","N,N,4-Trimethylaniline","CN(C)c1ccc(C)cc1",46,0,"Fathead Minnow","training set",10.3599803,1.78062,11.04740741,0]
["LC50","3-Methyl-2-nitrophenol","Cc1cccc(O)c1[N+](=O)[O-]",46.1,0,"Fathead Minnow","training set",13.68338741,1.80402,4.415,0.05379]
["LC50","3'-Chloro-o-formotoluidide","Cc1c(Cl)cccc1NC=O",46.6,0,"Fathead Minnow","training set",19.84739924,2.82501,10.16595301,0.04737]
["LC50","Methyl 4-cyanobenzoate","COC(=O)c1ccc(cc1)C#N",46.8,0,"Fathead Minnow","training set",13.90891837,1.41109,8.826070248,0]
["LC50","5-Methyl-2-nitrophenol","Cc1ccc(c([O-])c1)[N+](=O)[O-]",47,0,"Fathead Minnow","training set",13.68338741,1.11731,3.848333333,0]
["LC50","1-Benzylpiperazine","C(N1CCNCC1)c2ccccc2",47.4,0,"Fathead Minnow","training set",13.7199606,0.7523,12.10168052,0.03297]
["LC50","4-Bromoaniline","Nc1ccc(Br)cc1",47.5,0,"Fathead Minnow","training set",51.61807109,3.13959,10.46147634,0.09167]
["LC50","alpha,alpha,alpha-Trifluoro-m-tolunitrile","FC(F)(F)c1cccc(c1)C#N",47.7,0,"Fathead Minnow","training set",16.86611272,2.30219,5.156712963,0]
["LC50","Diphenamid","CN(C)C(=O)C(c1ccccc1)c2ccccc2",48,0,"Fathead Minnow","training set",19.13444934,3.12389,21.9542517,0]
["LC50","3,6-Dimethyl-1-heptyn-3-ol","CC(C)CCC(C)(O)C#C",49,0,"Fathead Minnow","training set",10.77446904,1.88639,7.444734505,0.04333]
["LC50","N-Ethyl-3-methylaniline","CCNc1cccc(C)c1",49.5,0,"Fathead Minnow","training set",10.3599803,2.14642,10.89787037,0.04]
["LC50","Pentobarbital sodium","CCCC(C)C1(CC)C(=O)NC(=NC1=O)[O-]",49.5,0,"Fathead Minnow","training set",19.04336771,0.32328,-1.936644936,0.03493]
["LC50","2,4,5-Trimethoxybenzaldehyde","COc1cc(OC)c(C=O)cc1OC",49.5,0,"Fathead Minnow","training set",17.09787614,1.49329,5.848842593,0]
["LC50","Butoxypolypropylene glycol","CCCCOCC(C)O",50,0,"Fathead Minnow","training set",10.54893807,1.1839,0,0.05704]
["LC50","Monocrotophos","CNC(=O)C=C(C)OP(=O)(OC)OC",50,0,"Fathead Minnow","training set",23.88273928,0.23378,1.038509613,0.04587]
["LC50","Tripropylamine","CCCN(CCC)CCC",50.9,0,"Fathead Minnow","training set",10.3599803,2.5184,0,0]
["LC50","1,4-Dichlorobutane","ClCCCCCl",51.6,0,"Fathead Minnow","training set",21.42589982,2.2442,0,0]
["LC50","C.I. Disperse blue 7","OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12",52,0,"Fathead Minnow","training set",31.36677482,1.25008,3.652189759,0.11394]
["LC50","N,N-Dimethylaniline","CN(C)c1ccccc1",52.6,0,"Fathead Minnow","training set",9.359980301,1.7526,11.50925926,0]
["LC50","2-(N-Ethyl-m-toluidino)ethanol","CCN(CCO)c1cccc(C)c1",52.9,0,"Fathead Minnow","training set",14.13444934,2.06031,10.78907124,0.03498]
["LC50","Triphenylphosphine oxide","O=P(c1ccccc1)(c2ccccc2)c3ccccc3",53.7,0,"Fathead Minnow","training set",26.42488284,2.54609,32.70796811,0]
["LC50","2'-Hydroxy-4'-methoxyacetophenone","COc1ccc(C(=O)C)c(O)c1",54.9,0,"Fathead Minnow","training set",14.32340711,1.57179,5.24467876,0.04551]
["LC50","Picloram, technical grade","Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",55.3,0,"Fathead Minnow","training set",38.4077484,2.29059,2.76159465,0.13832]
["LC50","3-Methylphenol","Cc1cccc(O)c1",55.9,0,"Fathead Minnow","training set",8.774469036,1.79081,8.576111111,0.05509]
["LC50","4-Hydroxy-3-methoxy-benzaldehyde","COc1cc(C=O)ccc1O",57,0,"Fathead Minnow","training set",13.32340711,1.18169,5.948981481,0.05076]
["LC50","N-Ethylbenzylamine","CCNCc1ccccc1",57.1,0,"Fathead Minnow","training set",10.3599803,1.4566,11.76802816,0.04]
["LC50","5-Bromovanillin","COc1cc(C=O)cc(Br)c1O",59.7,0,"Fathead Minnow","training set",57.5814979,1.94419,6.002402263,0.04594]
["LC50","Propyl acetate","CCCOC(=O)C",60,0,"Fathead Minnow","training set",8.548938071,1.19339,-0.192731481,0]
["LC50","3,6-Dithiaoctane","CCSCCSCC",60.2,0,"Fathead Minnow","training set",20.25550608,2.4926,0,0]
["LC50","3-nitrobenzonitrile","[O-][N+](=O)c1cccc(c1)C#N",60.2,0,"Fathead Minnow","training set",13.26889867,1.39169,7.658611111,0]
["LC50","2-Adamantanone","O=C1C2CC3CC(CC1C3)C2",60.8,0,"Fathead Minnow","training set",11.77446904,2.24549,0.622407407,0]
["LC50","Furan","o1cccc1",61,0,"Fathead Minnow","training set",5.774469036,1.2796,6.916666667,0]
["LC50","Fluometuron","CN(C)C(=O)Nc1cccc(c1)C(F)(F)F",65,0,"Fathead Minnow","training set",22.00056206,2.65588,3.341830121,0.04158]
["LC50","1,8-Diamino-p-menthane","CC(C)(N)C1CCC(C)(N)CC1",65.3,0,"Fathead Minnow","training set",12.7199606,1.6313,0,0.11667]
["LC50","Benzyl-tert-butanol","CC(C)(O)CCc1ccccc1",66.4,0,"Fathead Minnow","training set",12.77446904,2.3901,11.53187878,0.03568]
["LC50","1-Bromopropane","CCCBr",67.3,0,"Fathead Minnow","training set",47.25809079,1.7913,0,0]
["LC50","Pyridine","c1ccncc1",68.3,0,"Fathead Minnow","training set",6.359980301,1.0816,9.215277778,0]
["LC50","Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-","CC1(C)C2CCC1(C)C(=O)C2Br",68.5,0,"Fathead Minnow","training set",56.03255983,3.00899,0.621270576,0]
["LC50","2-Methyl-5-nitroaniline","Cc1ccc(cc1N)[N+](=O)[O-]",68.8,0,"Fathead Minnow","training set",13.26889867,2.78891,5.775,0.09417]
["LC50","2,6-difluorobenzoic acid","OC(=O)c1c(F)cccc1F",69,0,"Fathead Minnow","training set",15.55302635,1.63139,-1.723148148,0.06183]
["LC50","Chloroform","ClC(Cl)Cl",70.7,0,"Fathead Minnow","training set",27.13884972,1.9864,0,0]
["LC50","2,3-Dibromo-1-propanol","OCC(Br)CBr",71,0,"Fathead Minnow","training set",93.29065062,1.1371,0,0.07857]
["LC50","2,5-Dimethylfuran","Cc1oc(C)cc1",71.1,0,"Fathead Minnow","training set",7.774469036,1.31644,5.875,0]
["LC50","4-Ethylaniline","CCc1ccc(N)cc1",73,0,"Fathead Minnow","training set",9.359980301,2.93949,10.13787037,0.08081]
["LC50","3-Methoxyphenol","COc1cccc(O)c1",74,0,"Fathead Minnow","training set",10.54893807,1.77139,7.569907407,0.05704]
["LC50","Acetaldehyde oxime","C\\C=N\\O",76,0,"Fathead Minnow","training set",5.134449337,0.83689,1.305555556,0.13833]
["LC50","Benzonitrile","N#Cc1ccccc1",78,0,"Fathead Minnow","training set",8.359980301,1.62449,11.87907407,0]
["LC50","Ethyl 3-aminobenzoate methanesulfonic acid salt","CCOC(=O)c1cccc(N)c1",78.1,0,"Fathead Minnow","training set",13.90891837,1.41389,7.457058768,0.08016]
["LC50","Acetic acid","CC(=O)O",79,0,"Fathead Minnow","training set",5.548938071,0.32479,-0.833333333,0.15667]
["LC50","Benzyl sulfoxide","O=S(Cc1ccccc1)Cc2ccccc2",80.1,0,"Fathead Minnow","training set",22.90222207,3.3222,22.75867564,0]
["LC50","5-Ethyl-2-methylpyridine","CCc1ccc(C)nc1",81.1,0,"Fathead Minnow","training set",9.359980301,2.13192,8.475972222,0]
["LC50","1,1,2-Trichloroethane","ClCC(Cl)Cl",81.6,0,"Fathead Minnow","training set",28.13884972,2.0289,0,0]
["LC50","2,3-Dihydrobenzofuran","C1Cc2ccccc2O1",81.7,0,"Fathead Minnow","training set",9.774469036,2.12229,10.59490741,0]
["LC50","Acifluorfen","OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",83,0,"Fathead Minnow","training set",40.4514078,4.74458,3.06459945,0.02977]
["LC50","Ethylene Oxide","C1CO1",84,0,"Fathead Minnow","training set",3.774469036,0.0166,0,0]
["LC50","4-Methoxyphenol","COc1ccc(O)cc1",84.3,0,"Fathead Minnow","training set",10.54893807,1.77139,7.588981481,0.05704]
["LC50","Amobarbital","CCC1(CCC(C)C)C(=O)NC(=O)NC1=O",85.4,0,"Fathead Minnow","training set",19.04336771,0.78299,-1.655164872,0.06597]
["LC50","6-Methyl-5-hepten-2-one","CC(=CCCC(=O)C)C",85.7,0,"Fathead Minnow","training set",9.774469036,2.48188,3.64375,0]
["LC50","2-Methyl-4-nitroaniline","Cc1cc(ccc1N)[N+](=O)[O-]",86.7,0,"Fathead Minnow","training set",13.26889867,2.78891,5.775,0.09417]
["LC50","Phenyl sulfoxide","O=S(c1ccccc1)c2ccccc2",87.3,0,"Fathead Minnow","training set",20.90222207,3.15209,21.65190672,0]
["LC50","3-Ethoxy-4-hydroxybenzaldehyde","CCOc1cc(C=O)ccc1O",87.6,0,"Fathead Minnow","training set",14.32340711,1.57179,6.091388889,0.04551]
["LC50","Hexanoic acid","CCCCCC(=O)O",88,0,"Fathead Minnow","training set",9.548938071,1.88519,-0.681990741,0.06574]
["LC50","Schradan","CN(C)P(=O)(OP(=O)(N(C)C)N(C)C)N(C)C",88,0,"Fathead Minnow","training set",32.06415591,-1.218,0,0]
["LC50","imazosulfuron","COC1CC(NC(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)N1)OC",89,0,"Fathead Minnow","training set",46.87292993,0.30417,7.230002494,0.08595]
["LC50","N,N-Dibutylformamide","CCCCN(CCCC)C=O",89.3,0,"Fathead Minnow","training set",12.13444934,2.27889,0.963611111,0]
["LC50","Isopropyl ether","CC(C)OC(C)C",91.7,0,"Fathead Minnow","training set",7.774469036,1.8198,0,0]
["LC50","3-Bromobenzamide","NC(=O)c1cccc(Br)c1",94.6,0,"Fathead Minnow","training set",54.39254013,1.51639,9.09119856,0.08722]
["LC50","2,4-Dichlorobenzamide","NC(=O)c1ccc(Cl)cc1Cl",95.6,0,"Fathead Minnow","training set",27.56034915,2.06069,8.812688615,0.09704]
["LC50","Adipic acid","OC(=O)CCCCC(=O)O",97,0,"Fathead Minnow","training set",13.09787614,0.94989,-1.740020786,0.11778]
["LC50","Nitrogen mustard hydrochloride (Mechlorethamine hydrochloride)","CN(CCCl)CCCl",98.27,0,"Fathead Minnow","training set",23.78588012,1.3958,0,0]
["LC50","Diethanolamine","OCCNCCO",100,0,"Fathead Minnow","training set",8.908918372,-1.4394,0,0.20286]
["LC50","Ethanol","CCO",100,0,"Fathead Minnow","training set",3.774469036,-0.0014,0,0.16389]
["LC50","Mirex","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",100,0,"Fathead Minnow","training set",114.5553989,6.223,0,0]
["LC50","Chlormequat chloride","C[N+](C)(C)CCCl",100,0,"Fathead Minnow","training set",15.07293021,0.9314,0,0]
["LC50","Triethyl phosphate","CCOP(=O)(OCC)OCC",100,0,"Fathead Minnow","training set",19.74828994,1.224,0,0]
["LC50","Acetone","CC(=O)C",100,0,"Fathead Minnow","training set",4.774469036,0.82919,0.166666667,0]
["LC50","N-Methylaniline","CNc1ccccc1",100,0,"Fathead Minnow","training set",8.359980301,1.7283,11.22768519,0.05]
["LC50","4-Chlorophenylurea","NC(=O)Nc1ccc(Cl)cc1",100,0,"Fathead Minnow","training set",20.20737955,2.02868,9.202036057,0.12959]
["LC50","Amitrole","Nc1nc[nH]n1",100,0,"Fathead Minnow","training set",7.439921205,-0.68981,1.712962963,0.22222]
["LC50","Sodium benzoate","[O-]C(=O)c1ccccc1",100,0,"Fathead Minnow","training set",10.54893807,0.01849,7.153703704,0]
["LC50","Phosphoric acid, nonylphenyl diphenyl ester","CC(C)CC(C)CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1",100,0,"Fathead Minnow","training set",40.74828994,8.72897,28.50950949,0]
["LC50","Cumylphenyl diphenyl phosphate","CC(C)c1cc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc(c1)c4ccccc4",100,0,"Fathead Minnow","training set",40.74828994,8.39197,38.4926692,0]
["LC50","Chlorinated paraffins (C12, 60% chlorine)","CCCC(Cl)CCCC(Cl)CCC(Cl)CCC(Cl)CCC(Cl)CCCC(Cl)CCC",100,0,"Fathead Minnow","training set",76.27769945,10.9122,0,0]
["LC50","Fosamine ammonium","CCOP(=O)([O-])C(=O)N",100,0,"Fathead Minnow","training set",18.10827024,-1.72701,-1.303070988,0.13872]
["LC50","Diflubenzuron","Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2",100,0,"Fathead Minnow","training set",33.98593686,3.77818,6.902124412,0.05651]
["LC50","Fluorene","C1c2ccccc2c3ccccc13",100,0,"Fathead Minnow","training set",13,3.1186,23.06314815,0]
["LC50","Ureabor","CCC(C)N1C(=O)NC(=C(Br)C1=O)C",100,0,"Fathead Minnow","training set",59.52698946,1.48728,1.254488431,0.0381]
["LC50","Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-, dibutyl ester","CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",100,0,"Fathead Minnow","training set",76.37557559,5.91098,3.15769983,0]
["LC50","Phosphamidon","CCN(CC)C(=O)\\C(=C(/C)\\OP(=O)(OC)OC)\\Cl",100,0,"Fathead Minnow","training set",35.59568919,1.92268,0.875781561,0]
["LC50","4-Aminobenzenesulfonic acid","Nc1ccc(cc1)S(=O)(=O)O",100.4,0,"Fathead Minnow","training set",19.81114045,1.02939,5.980159465,0.14351]
["LC50","Pirimicarb","CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C",101,0,"Fathead Minnow","training set",19.98885928,1.67762,1.94585034,0]
["LC50","2-Hydroxybenzamide","NC(=O)c1ccccc1O",101,0,"Fathead Minnow","training set",11.90891837,0.45949,5.620277778,0.13692]
["LC50","1,8-Cineol","CC12CCC(CC1)C(C)(C)O2",102,0,"Fathead Minnow","training set",11.77446904,2.7441,0,0]
["LC50","4-Benzoylpyridine","O=C(c1ccccc1)c2ccncc2",103,0,"Fathead Minnow","training set",15.13444934,2.28099,17.31225466,0]
["LC50","Thiacloprid","Clc1ccc(CN2CCSC2=NC#N)cn1",104,0,"Fathead Minnow","training set",31.28062415,1.74528,11.66629405,0]
["LC50","Nonanoic acid","CCCCCCCCC(=O)O",104,0,"Fathead Minnow","training set",12.54893807,3.05549,-0.666211551,0.04495]
["LC50","2,4-Pentanedione","CC(=O)CC(=O)C",104,0,"Fathead Minnow","training set",8.548938071,0.78839,-0.125,0]
["LC50","1,1-Dichloroethene","ClC(=C)Cl",108,0,"Fathead Minnow","training set",19.42589982,1.86139,5.19478738,0]
["LC50","Acrylamide","NC(=O)C=C",109,0,"Fathead Minnow","training set",6.134449337,-0.18222,3.659722222,0.18095]
["LC50","Clethodim","CCSC(C)CC1CC(=C(C(=NOC\\C=C\\Cl)CC)C(=O)C1)O",110,0,"Fathead Minnow","training set",39.52409035,4.93067,5.209611411,0.02328]
["LC50","D-Camphor","CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2",110,0,"Fathead Minnow","training set",11.77446904,2.63559,0.512731481,0]
["LC50","2-Phenyl-3-butyn-2-ol","CC(O)(C#C)c1ccccc1",113,0,"Fathead Minnow","training set",11.77446904,1.26579,17.39634259,0.03914]
["LC50","Glycine, N,N-bis(carboxymethyl)-, sodium salt","[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-]",114,0,"Fathead Minnow","training set",18.00679451,-7.30081,-4.701388889,0]
["LC50","Ethylenediamine","NCCN",115.7,0,"Fathead Minnow","training set",4.719960603,-1.0962,0,0.3]
["LC50","2,2,2-Trifluoroethanol","OCC(F)(F)F",119,0,"Fathead Minnow","training set",11.28060145,0.541,0,0.15499]
["LC50","Spermine tetrahydrochloride","[N+]CCC[N+]CCCC[N+]CCC[N+]",120,0,"Fathead Minnow","training set",15.43992121,-3.8426,0,0.21429]
["LC50","Triclopyr triethylamine salt","OC(=O)COc1nc(Cl)c(Cl)cc1Cl",120,0,"Fathead Minnow","training set",39.82223713,3.23988,5.258404457,0.04932]
["LC50","C.I. Direct yellow 12","CCOc1ccc(cc1)N=Nc2ccc(\\C=C\\c3ccc(cc3S(=O)(=O)[O-])N=Nc4ccc(OCC)cc4)c(c2)S(=O)(=O)[O-]",125,0,"Fathead Minnow","training set",63.89117957,7.62486,25.73500048,0]
["LC50","2-Dimethylaminopyridine","CN(C)c1ccccn1",127,0,"Fathead Minnow","training set",9.719960603,1.55279,8.641203704,0]
["LC50","1,2-Dichloropropane","CC(Cl)CCl",127,0,"Fathead Minnow","training set",20.42589982,1.8525,0,0]
["LC50","Methyl methacrylate","COC(=O)C(=C)C",130,0,"Fathead Minnow","training set",8.548938071,0.89558,3.436990741,0]
["LC50","C.I. Acid orange 24, monosodium salt","Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(cc3)S(=O)(=O)[O-])c2O)c(C)c1",130,0,"Fathead Minnow","training set",41.44001942,5.62331,14.9972297,0.03688]
["LC50","2-Heptanone","CCCCCC(=O)C",131,0,"Fathead Minnow","training set",8.774469036,2.38959,0.318009259,0]
["LC50","4-Nitrobenzamide","NC(=O)c1ccc(cc1)[N+](=O)[O-]",133,0,"Fathead Minnow","training set",15.04336771,0.52109,4.728424036,0.09405]
["LC50","2,4-D ACID","OC(=O)COc1ccc(Cl)cc1Cl",133,0,"Fathead Minnow","training set",30.74930692,3.19148,8.26879075,0.04874]
["LC50","Dimethylaminopropyl chloride, hydrochloride","CN(C)CCCCl",133,0,"Fathead Minnow","training set",15.07293021,1.1769,0,0]
["LC50","1,1,1-Trichloro-2-methyl-2-propanol","CC(C)(O)C(Cl)(Cl)Cl",135,0,"Fathead Minnow","training set",31.91331876,2.1275,0,0.08366]
["LC50","2-Amino-4-chloro-6-methylpyrimidine","Cc1cc(Cl)nc(N)n1",136,0,"Fathead Minnow","training set",17.79289081,1.20012,4.39085048,0.11082]
["LC50","N-(3-Methoxypropyl)-3,4,5-trimethoxybenzylamine","COCCCNCc1cc(OC)c(OC)c(OC)c1",136,0,"Fathead Minnow","training set",22.45785644,1.99979,6.959396933,0.02912]
["LC50","Butanedioic acid, diethyl ester","CCOC(=O)CCC(=O)OCC",140,0,"Fathead Minnow","training set",15.09787614,1.12669,-0.711938776,0]
["LC50","3-Methylpyridine","Cc1cccnc1",144,0,"Fathead Minnow","training set",7.359980301,1.10962,8.761574074,0]
["LC50","Isophorone","CC1=CC(=O)CC(C)(C)C1",145,0,"Fathead Minnow","training set",10.77446904,2.48188,3.278356481,0]
["LC50","4-Methyl-benzeneamine","Cc1ccc(N)cc1",149,0,"Fathead Minnow","training set",8.359980301,2.40511,9.865555556,0.09]
["LC50","3-(3-Pyridyl)-1-propanol","OCCCc1cccnc1",150,0,"Fathead Minnow","training set",11.13444934,1.0065,8.698664021,0.04697]
["LC50","1-(2-Chloroethyl)pyrrolidine hydrochloride","ClCCN1CCCC1",153,0,"Fathead Minnow","training set",16.07293021,1.321,0,0]
["LC50","Acetophenone","CC(=O)c1ccccc1",155,0,"Fathead Minnow","training set",9.774469036,1.85759,10.12314815,0]
["LC50","2-Acetyl-1-methylpyrrole","CC(=O)c1cccn1C",157,0,"Fathead Minnow","training set",10.13444934,1.60128,6.396296296,0]
["LC50","5-Methyl-2-hexanone","CC(C)CCC(=O)C",159,0,"Fathead Minnow","training set",8.774469036,2.24549,0.304351852,0]
["LC50","2-Nitrophenol","Oc1ccccc1[N+](=O)[O-]",160,0,"Fathead Minnow","training set",12.68338741,1.72129,4.989074074,0.06091]
["LC50","1-(Carboxymethyl)pyridinium chloride","OC(=O)C[n+]1ccccc1",162,0,"Fathead Minnow","training set",11.90891837,0.29259,8.044567271,0.05394]
["LC50","2,4-Dimethyl-3-pentanol","CC(C)C(O)C(C)C",163,0,"Fathead Minnow","training set",8.774469036,1.6593,0,0.05509]
["LC50","C.I. Acid orange 7","Oc1ccc2ccccc2c1N=Nc3ccc(cc3)S(=O)(=O)[O-]",165,0,"Fathead Minnow","training set",32.94558978,4.27648,18.23823907,0.02415]
["LC50","3-Hydroxy-2-nitropyridine","Oc1cccnc1[N+](=O)[O-]",167,0,"Fathead Minnow","training set",13.04336771,1.11629,2.958981481,0.06455]
["LC50","2,2,5,5-Tetramethyltetrahydrofuran","CC1(C)CCC(C)(C)O1",168,0,"Fathead Minnow","training set",9.774469036,2.354,0,0]
["LC50","4-Acetyl pyridine","CC(=O)c1ccncc1",168,0,"Fathead Minnow","training set",10.13444934,1.25259,7.403148148,0]
["LC50","o-Nitroanisole","COc1ccccc1[N+](=O)[O-]",168.8,0,"Fathead Minnow","training set",13.68338741,2.02429,6.524259259,0]
["LC50","2',3',4'-Trimethoxyacetophenone","COc1ccc(C(=O)C)c(OC)c1OC",172,0,"Fathead Minnow","training set",18.09787614,1.88339,5.125002834,0]
["LC50","2,2,2-Trichloroethanol","OCC(Cl)(Cl)Cl",173,0,"Fathead Minnow","training set",29.91331876,1.3489,0,0.12438]
["LC50","Pentan-1-amine","CCCCCN",177,0,"Fathead Minnow","training set",6.359980301,1.1353,0,0.11667]
["LC50","2-Amino-5-bromopyridine","Nc1ccc(Br)cn1",177,0,"Fathead Minnow","training set",51.97805139,1.83149,7.720156893,0.10167]
["LC50","C.I. Vat Blue 43","O=C1C=CC(=Nc2ccc3[nH]c4ccccc4c3c2)C=C1",180,0,"Fathead Minnow","training set",22.49442964,3.99595,27.09231928,0.02157]
["LC50","C.I. Vat brown 3","O=C(Nc1cccc2C(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c5[nH]c34)C(=O)c12)c9ccccc9",180,0,"Fathead Minnow","training set",56.72675512,8.00846,34.05548356,0.02854]
["LC50","Direct Brown 95 (technical grade)","Oc1ccc(cc1C(=O)[O-])N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4c(O)ccc(N=Nc5cc(ccc5[O-])S(=O)(=O)[O-])c4[O-]",180,0,"Fathead Minnow","training set",62.25785617,5.44946,18.63901807,0.02463]
["LC50","1H-Indene-1,3(2H)-dione, 2-(3-hydroxy-2-quinolinyl)-","Oc1cc2ccccc2nc1C3C(=O)c4ccccc4C3=O",180,0,"Fathead Minnow","training set",24.68338741,3.47678,17.10692492,0.02273]
["LC50","Dibenzo[b,def]chrysene-7,14-dione, dibromo-","Brc1ccc(Br)c2c3ccc4C(=O)c5ccccc5c6ccc(C(=O)c12)c3c46",180,0,"Fathead Minnow","training set",116.0651197,6.79808,32.62241777,0]
["LC50","C.I. Acid black 1","Nc1c(N=Nc2ccc(cc2)[N+](=O)[O-])c(cc3cc(c(N=Nc4ccccc4)c(O)c13)S(=O)(=O)[O-])S(=O)(=O)[O-]",180,0,"Fathead Minnow","training set",60.3856092,5.88926,8.955759348,0.04658]
["LC50","2,6-Anthracenedisulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, disodium salt","Nc1cc(c(O)c2C(=O)c3c(N)cc(c(O)c3C(=O)c12)S(=O)(=O)O)S(=O)(=O)O",180,0,"Fathead Minnow","training set",48.72015703,2.76928,-10.05851219,0.16032]
["LC50","C.I. Disperse red 60","Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13",180,0,"Fathead Minnow","training set",28.45785644,4.38187,16.50138602,0.05771]
["LC50","C.I. Disperse yellow 3","CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O",180,0,"Fathead Minnow","training set",22.62887897,4.52569,14.84057684,0.04879]
["LC50","Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione","O=C1c2ccccc2C(=O)c3c4Nc5ccc6c7ccccc7C(=O)c8ccc(c4ccc13)c5c68",180,0,"Fathead Minnow","training set",37.68338741,7.16117,36.17383936,0.01325]
["LC50","C.I. Acid yellow 17, disodium salt","CC1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)[O-])c3cc(Cl)c(cc3Cl)S(=O)(=O)[O-]",180,0,"Fathead Minnow","training set",65.54261035,3.86056,9.146928925,0]
["LC50","Disodium 6-hydroxy-5-[(E)-(4-sulfonatophenyl)diazenyl]-2-naphthalenesulfonate","Oc1ccc2cc(ccc2c1N=Nc3ccc(cc3)S(=O)(=O)[O-])S(=O)(=O)[O-]",180,0,"Fathead Minnow","training set",45.39674993,3.49438,11.74216575,0.02315]
["LC50","2-Naphthalenesulfonic acid, 3-[[4-(acetylamino)phenyl]azo]-4-hydroxy-7-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-, disodium salt","CC(=O)Nc1ccc(cc1)N=Nc2c(O)c3ccc(NC(=O)Nc4ccc5c(O)c(N=Nc6ccccc6)c(cc5c4)S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-]",180,0,"Fathead Minnow","training set",76.52005854,9.60793,21.63865643,0.05116]
["LC50","Tebuthiuron","CNC(=O)N(C)c1nnc(s1)C(C)(C)C",180,0,"Fathead Minnow","training set",23.34214328,2.14147,2.013090042,0.03597]
["LC50","Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dimethoxy-","COc1cc2c3ccccc3C(=O)c4ccc5c6ccc7C(=O)c8ccccc8c9cc(OC)c(c1c5c24)c6c79",180,0,"Fathead Minnow","training set",43.09787614,8.74318,43.31011228,0]
["LC50","Allyl cyanide","C=CCC#N",182,0,"Fathead Minnow","training set",5.359980301,1.07848,6.796666667,0]
["LC50","Bis(2-chloroethoxy)methane","ClCCOCOCCCl",184,0,"Fathead Minnow","training set",25.97483789,1.4547,0,0]
["LC50","Methylene Chloride","ClCCl",193,0,"Fathead Minnow","training set",18.42589982,1.4215,0,0]
["LC50","2-Chloro-1-methylpyridinium iodide","C[n+]1ccccc1Cl",199,0,"Fathead Minnow","training set",16.07293021,2.36479,9.807208505,0]
["LC50","Picloram-potassium","Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl",201,0,"Fathead Minnow","training set",38.4077484,0.95589,2.230205761,0.09836]
["LC50","2-(Diisopropylamino)ethanol","CC(C)N(CCO)C(C)C",201,0,"Fathead Minnow","training set",11.13444934,1.0975,0,0.04697]
["LC50","2-(Bromomethyl)tetrahydro-2H-pyran","BrCC1CCCCO1",205,0,"Fathead Minnow","training set",52.03255983,1.9504,0,0]
["LC50","3,4-Dimethyl-1-pentyn-3-ol","CC(C)C(C)(O)C#C",205,0,"Fathead Minnow","training set",8.774469036,1.10619,7.303518519,0.05509]
["LC50","Cyclohexanone oxime","ON=C1CCCCC1",208,0,"Fathead Minnow","training set",9.134449337,2.15129,0.982638889,0.06065]
["LC50","Pyrrole","c1cc[nH]c1",210,0,"Fathead Minnow","training set",5.359980301,0.5328,7.638888889,0.08]
["LC50","Glyoxal","O=CC=O",215,0,"Fathead Minnow","training set",5.548938071,-0.38191,0.388888889,0]
["LC50","Dimethyl hydrogen phosphite","COP(=O)OC",225,0,"Fathead Minnow","training set",13.97382091,-0.3111,0,0.10714]
["LC50","2-Hydroxyethyl methacrylate","CC(=C)C(=O)OCCO",227,0,"Fathead Minnow","training set",11.32340711,0.25808,3.247618103,0.06556]
["LC50","exo-Norborneol","O[C@@H]1C[C@H]2CC[C@@H]1C2",228,0,"Fathead Minnow","training set",8.774469036,1.1673,0,0.05509]
["LC50","Ethyl acetate","CCOC(=O)C",230,0,"Fathead Minnow","training set",7.548938071,0.80329,-0.210648148,0]
["LC50","6-Chloro-2-picoline","Cc1cccc(Cl)n1",232,0,"Fathead Minnow","training set",16.07293021,2.22292,8.517856653,0]
["LC50","2,2-Dichloroacetamide","NC(=O)C(Cl)Cl",241,0,"Fathead Minnow","training set",22.56034915,0.50929,-0.095336077,0.20575]
["LC50","1,1,1,3,3,3-Hexafluoro-2-propanol","OC(C(F)(F)F)C(F)(F)F",244,0,"Fathead Minnow","training set",19.78673387,1.4719,0,0.10411]
["LC50","1-Ethynyl-cyclohexanol","OC1(CCCCC1)C#C",256,0,"Fathead Minnow","training set",9.774469036,1.39439,7.573333333,0.04852]
["LC50","Butylamine","CCCCN",268,0,"Fathead Minnow","training set",5.359980301,0.7452,0,0.13714]
["LC50","Thioacetamide","CC(=S)N",270,0,"Fathead Minnow","training set",10.48773334,0.2924,1.092592593,0.18889]
["LC50","(E)-3-Hexen-1-ol","CC\\C=C\\CCO",271,0,"Fathead Minnow","training set",7.774469036,1.26119,4.037916667,0.06369]
["LC50","2-Butanamine","CCC(C)N",275,0,"Fathead Minnow","training set",5.359980301,0.7436,0,0.13714]
["LC50","Nitromethane","C[N+](=O)[O-]",278,0,"Fathead Minnow","training set",5.908918372,-0.2481,0,0]
["LC50","2-(Hydroxymethyl)-2-nitro-1,3-propanediol","OCC(CO)(CO)[N+](=O)[O-]",280,0,"Fathead Minnow","training set",14.23232548,-2.1622,0,0.19]
["LC50","2-Methylimidazole","Cc1ncc[nH]1",286,0,"Fathead Minnow","training set",6.719960603,0.41572,4.5,0.07619]
["LC50","Dalapon-sodium","CC(Cl)(Cl)C(=O)[O-]",290,0,"Fathead Minnow","training set",23.97483789,0.16399,-0.861539781,0]
["LC50","Dalapon","CC(Cl)(Cl)C(=O)O",290,0,"Fathead Minnow","training set",23.97483789,1.49869,-0.611539781,0.10187]
["LC50","Flumetsulam","Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F",293,0,"Fathead Minnow","training set",34.48068089,3.21039,3.716256771,0.02931]
["LC50","Tripropargylamine","C#CCN(CC#C)CC#C",296,0,"Fathead Minnow","training set",10.3599803,0.42677,22.6,0]
["LC50","Chlorsulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",300,0,"Fathead Minnow","training set",41.73848059,2.64908,7.008160283,0.05294]
["LC50","Propylamine","CCCN",308,0,"Fathead Minnow","training set",4.359980301,0.3551,0,0.16667]
["LC50","Disodium endothal","[O-]C(=O)C1C2CCC(O2)C1C(=O)[O-]",320,0,"Fathead Minnow","training set",16.87234518,-3.52271,-2.691851852,0]
["LC50","Endothall","OC(=O)C1C2CCC(O2)C1C(=O)O",320,0,"Fathead Minnow","training set",16.87234518,0.18309,-2.111851852,0.09265]
["LC50","2,6-Pyridinedicarboxylic acid","OC(=O)c1cccc(n1)C(=O)O",322,0,"Fathead Minnow","training set",15.45785644,0.85158,0.78212963,0.09841]
["LC50","tert-Butyl acetate","CC(=O)OC(C)(C)C",327,0,"Fathead Minnow","training set",9.548938071,1.58189,-0.224537037,0]
["LC50","5-Diethylamino-2-pentanone","CCN(CC)CCCC(=O)C",336,0,"Fathead Minnow","training set",12.13444934,1.93129,0.302922336,0]
["LC50","Diethyl benzylphosphonate","CCOP(=O)(Cc1ccccc1)OCC",336,0,"Fathead Minnow","training set",22.97382091,2.8063,10.7420872,0]
["LC50","2-Phenoxyethanol","OCCOc1ccccc1",344,0,"Fathead Minnow","training set",11.54893807,1.55849,10.22948507,0.0503]
["LC50","Tolazoline hydrochloride","C(C1=NCCN1)c2ccccc2",354,0,"Fathead Minnow","training set",12.7199606,1.12849,12.86161612,0.0359]
["LC50","2,6-Dimethyl morpholine","CC1CNCC(C)O1",387,0,"Fathead Minnow","training set",9.134449337,0.3832,0,0.06065]
["LC50","2-Aminobenzamide","NC(=O)c1ccccc1N",395,0,"Fathead Minnow","training set",11.49442964,0.33609,7.019722222,0.15905]
["LC50","4-Methylpyridine","Cc1ccncc1",403,0,"Fathead Minnow","training set",7.359980301,1.10962,8.777777778,0]
["LC50","2-Ethylpyridine","CCc1ccccn1",414,0,"Fathead Minnow","training set",8.359980301,2.04919,8.941296296,0]
["LC50","2,4,5-Trimethyloxazole","Cc1oc(C)c(C)n1",448,0,"Fathead Minnow","training set",9.134449337,1.19936,2.657407407,0]
["LC50","Benzyl alcohol","OCc1ccccc1",460,0,"Fathead Minnow","training set",8.774469036,0.8394,10.48935185,0.05509]
["LC50","Tetramethylammonium chloride","C[N+](C)(C)C",462,0,"Fathead Minnow","training set",5.359980301,0.3224,0,0]
["LC50","2,6-Dichlorobenzamide","NC(=O)c1c(Cl)cccc1Cl",469,0,"Fathead Minnow","training set",27.56034915,2.06069,8.776982167,0.09704]
["LC50","1-Pentanol","CCCCCO",472,0,"Fathead Minnow","training set",6.774469036,1.1689,0,0.0754]
["LC50","2,2-Dimethyl-1-propylamine","CC(C)(C)CN",475,0,"Fathead Minnow","training set",6.359980301,0.9912,0,0.11667]
["LC50","Diisopropyl Methylphosphonate (DIMP)","CC(C)OP(=O)(C)OC(C)C",479,0,"Fathead Minnow","training set",18.97382091,2.29769,0,0]
["LC50","Phenobarbital","CCC1(C(=O)NC(=O)NC1=O)c2ccccc2",484,0,"Fathead Minnow","training set",20.04336771,0.29839,7.408334436,0.0613]
["LC50","Diethylene glycol dinitrate","[O-][N+](=O)OCCOCCO[N+](=O)[O-]",491.4,0,"Fathead Minnow","training set",19.14124385,-0.8624,0,0]
["LC50","METHYL ISOBUTYL KETONE","CC(C)CC(=O)C",505,0,"Fathead Minnow","training set",7.774469036,1.85539,0.287037037,0]
["LC50","3-Furanmethanol","OCc1cocc1",508,0,"Fathead Minnow","training set",8.548938071,0.4324,5.588842593,0.07738]
["LC50","2-Methoxyethylamine","COCCN",524,0,"Fathead Minnow","training set",6.134449337,-0.4085,0,0.18095]
["LC50","Cyclohexanone","O=C1CCCCC1",527,0,"Fathead Minnow","training set",7.774469036,1.75349,0.46412037,0]
["LC50","1,6-Dicyanohexane","N#CCCCCCCC#N",528,0,"Fathead Minnow","training set",10.7199606,2.44037,4.187174351,0]
["LC50","2-Methyl-3,3,4,4-tetrafluoro-2-butanol","CC(C)(O)C(F)(F)C(F)F",582,0,"Fathead Minnow","training set",16.78264559,1.6577,0,0.08385]
["LC50","3,3-Dimethylbutylamine","CC(C)(C)CCN",602,0,"Fathead Minnow","training set",7.359980301,1.3813,0,0.10159]
["LC50","2-Chloro-3-pyridinol","Oc1cccnc1Cl",622,0,"Fathead Minnow","training set",16.84739924,1.81119,6.232856653,0.07017]
["LC50","DIETHYL TARTRATE","CCOC(=O)C(O)C(O)C(=O)OCC",650,0,"Fathead Minnow","training set",18.64681421,-0.93171,-2.096198035,0.09107]
["LC50","Benzamide","NC(=O)c1ccccc1",661,0,"Fathead Minnow","training set",10.13444934,0.75389,8.93537037,0.0963]
["LC50","Cyclohexanol","OC1CCCCC1",704,0,"Fathead Minnow","training set",7.774469036,1.3114,0,0.06369]
["LC50","Propylene Glycol","CC(O)CO",710,0,"Fathead Minnow","training set",6.548938071,-0.6405,0,0.20191]
["LC50","2-Pyridinecarbonitrile","N#Cc1ccccn1",726,0,"Fathead Minnow","training set",8.719960603,1.01949,9.205462963,0]
["LC50","N-Phenyldiethanolamine","OCCN(CCO)c1ccccc1",735,0,"Fathead Minnow","training set",14.90891837,1.00469,10.78730348,0.07316]
["LC50","N-Nitrosodiethylamine","CCN(CC)N=O",775,0,"Fathead Minnow","training set",8.494429638,0.4955,0,0]
["LC50","3-Chloro-1-propanol","OCCCCl",801,0,"Fathead Minnow","training set",13.48741894,0.6076,0,0.11508]
["LC50","Acetaminophen","CC(=O)Nc1ccc(O)cc1",814,0,"Fathead Minnow","training set",12.90891837,2.18458,7.07814059,0.08858]
["LC50","Hexanedinitrile","N#CCCCCC#N",820,0,"Fathead Minnow","training set",8.719960603,1.66017,4.034365079,0]
["LC50","2-Butanone oxime","CC\\C(=N\\O)\\C",843,0,"Fathead Minnow","training set",7.134449337,1.61709,0.773148148,0.08492]
["LC50","Diethylamine","CCNCC",855,0,"Fathead Minnow","training set",5.359980301,0.6158,0,0.08]
["LC50","3-Methyl-2-butanone","CC(C)C(=O)C",864,0,"Fathead Minnow","training set",6.774469036,1.46529,0.259259259,0]
["LC50","2-Methylpyridine","Cc1ccccn1",897,0,"Fathead Minnow","training set",7.359980301,1.56952,8.715277778,0]
["LC50","n-Nitrosodimethylamine","CN(C)N=O",940,0,"Fathead Minnow","training set",6.494429638,-0.2847,0,0]
["LC50","3-Amino-5,6-dimethyl-1,2,4-triazine","Cc1nnc(N)nc1C",952,0,"Fathead Minnow","training set",10.43992121,0.83483,1.893333333,0.10505]
["LC50","3-Acetamidophenol","CC(=O)Nc1cccc(O)c1",1130,0,"Fathead Minnow","training set",12.90891837,2.18458,7.026292517,0.08858]
["LC50","5-Chloro-2-pyridinol","Oc1ccc(Cl)cn1",1140,0,"Fathead Minnow","training set",16.84739924,1.81119,6.506515775,0.07017]
["LC50","1,3-Diaminopropane","NCCCN",1190,0,"Fathead Minnow","training set",5.719960603,-0.7061,0,0.24889]
["LC50","Methylpentynol","CCC(C)(O)C#C",1220,0,"Fathead Minnow","training set",7.774469036,0.86019,7.163333333,0.06369]
["LC50","2-Pentanone","CCCC(=O)C",1240,0,"Fathead Minnow","training set",6.774469036,1.60939,0.289351852,0]
["LC50","Sodium salicylate","Oc1ccccc1C(=O)[O-]",1370,0,"Fathead Minnow","training set",12.32340711,-0.27591,3.838611111,0.05727]
["LC50","4-Methyloxazole","Cc1cocn1",1390,0,"Fathead Minnow","training set",7.134449337,1.16252,3.935185185,0]
["LC50","2,4-Diaminotoluene","Cc1ccc(N)cc1N",1420,0,"Fathead Minnow","training set",9.719960603,3.15031,8.058703704,0.15043]
["LC50","2-(Ethylamino)ethanol","CCNCCO",1480,0,"Fathead Minnow","training set",7.134449337,-0.4118,0,0.14861]
["LC50","Butanedioic acid, (carboxymethoxy)-, trisodium salt","[O-]C(=O)COC(CC(=O)[O-])C(=O)[O-]",1500,0,"Fathead Minnow","training set",18.42128325,-6.82751,-5.136485261,0]
["LC50","Diethylacetamide","CCN(CC)C(=O)C",1500,0,"Fathead Minnow","training set",9.134449337,1.10859,0.162037037,0]
["LC50","Propionitrile","CCC#N",1520,0,"Fathead Minnow","training set",4.359980301,0.98619,1.930555556,0]
["LC50","3-Pentanone","CCC(=O)CC",1540,0,"Fathead Minnow","training set",6.774469036,1.60939,0.342592593,0]
["LC50","1,4-Diazabicyclo[2.2.2]octane","C1CN2CCN1CC2",1730,0,"Fathead Minnow","training set",8.719960603,-0.3824,0,0]
["LC50","1-Butanol","CCCCO",1730,0,"Fathead Minnow","training set",5.774469036,0.7788,0,0.09222]
["LC50","Trichloroacetic acid","OC(=O)C(Cl)(Cl)Cl",2000,0,"Fathead Minnow","training set",31.68778779,1.67509,-0.538837449,0.11412]
["LC50","Ethanolamine","NCCO",2070,0,"Fathead Minnow","training set",5.134449337,-1.0626,0,0.29643]
["LC50","Tetrahydrofuran","C1CCOC1",2160,0,"Fathead Minnow","training set",5.774469036,0.7968,0,0]
["LC50","1-(2-Aminoethyl)piperazine","NCCN1CCNCC1",2190,0,"Fathead Minnow","training set",10.0799409,-1.1497,0,0.13333]
["LC50","2-Methylpyridine","CC1CNCCN1",2240,0,"Fathead Minnow","training set",7.719960603,-0.4323,0,0.11429]
["LC50","1-Methylpiperazine","CN1CCNCC1",2300,0,"Fathead Minnow","training set",7.719960603,-0.4786,0,0.06429]
["LC50","1-Benzylpyridinium 3-sulfonate","[O-]S(=O)(=O)c1ccc[n+](Cc2ccccc2)c1",2410,0,"Fathead Minnow","training set",25.81114045,2.50779,16.74084043,0]
["LC50","ETHYL ETHER","CCOCC",2560,0,"Fathead Minnow","training set",5.774469036,1.0428,0,0]
["LC50","Clopyralid, monoethanolamine salt","OC(=O)c1nc(Cl)ccc1Cl",2900,0,"Fathead Minnow","training set",28.33481819,2.05499,4.940514403,0.05837]
["LC50","1,4-bis(3-Aminopropyl)piperazine","NCCCN1CCN(CCCN)CC1",3100,0,"Fathead Minnow","training set",15.43992121,-0.6984,0,0.11429]
["LC50","2-Butanone","CCC(=O)C",3220,0,"Fathead Minnow","training set",5.774469036,1.21929,0.25462963,0]
["LC50","Propanenitrile, 3,3'-oxybis-","N#CCCOCCC#N",3600,0,"Fathead Minnow","training set",10.49442964,0.89657,3.873402778,0]
["LC50","2-Butanol","CCC(C)O",3670,0,"Fathead Minnow","training set",5.774469036,0.7772,0,0.09222]
["LC50","1-Propanol","CCCO",4480,0,"Fathead Minnow","training set",4.774469036,0.3887,0,0.11833]
["LC50","1,3-Diethyl-2-thiobarbituric acid","CCN1C(=O)CC(=O)N(CC)C1=S",4510,0,"Fathead Minnow","training set",21.39665171,0.60589,0.843194444,0]
["LC50","Urethane (Ethyl carbamate)","CCOC(=O)N",5240,0,"Fathead Minnow","training set",7.908918372,-0.30041,-0.710648148,0.18056]
["LC50","1-Piperazineethanol","OCCN1CCNCC1",6410,0,"Fathead Minnow","training set",10.49442964,-1.1161,0,0.10438]
["LC50","tert-Butyl alcohol","CC(C)(C)O",6410,0,"Fathead Minnow","training set",5.774469036,0.7772,0,0.09222]
["LC50","Isopropanol","CC(C)O",6550,0,"Fathead Minnow","training set",4.774469036,0.3871,0,0.11833]
["LC50","Dimethoxymethane","COCOC",6990,0,"Fathead Minnow","training set",6.548938071,0.2367,0,0]
["LC50","Ethylene Glycol","OCCO",8050,0,"Fathead Minnow","training set",5.548938071,-1.029,0,0.26111]
["LC50","2-Methyl-2,4-pentanediol","CC(O)CC(C)(C)O",8685.495,0,"Fathead Minnow","training set",9.548938071,0.5282,0,0.11833]
["LC50","2-Methyl-1,3-pentanediol","CCC(O)C(C)CO",8690,0,"Fathead Minnow","training set",9.548938071,0.3857,0,0.11833]
["LC50","Diethylene glycol monoethyl ether","CCOCCOCCO",9650,0,"Fathead Minnow","training set",11.32340711,0.0318,0,0.06556]
["LC50","1,4-Dioxane","C1COCCO1",9850,0,"Fathead Minnow","training set",7.548938071,0.0332,0,0]
["LC50","Ethyl trifluoroacetate","CCOC(=O)C(F)(F)F",10000,0,"Fathead Minnow","training set",15.05507049,1.34569,-2.134259259,0]
["LC50","DIMETHYL FORMAMIDE","CN(C)C=O",10410,0,"Fathead Minnow","training set",6.134449337,-0.06171,0.75,0]
["LC50","5,5-Dimethyl-1,3-cyclohexanedione","CC1(C)CC(=O)CC(=O)C1",11500,0,"Fathead Minnow","training set",11.54893807,1.56859,0.196759259,0]
["LC50","Triethanolamine","OCCN(CCO)CCO",11800,0,"Fathead Minnow","training set",12.68338741,-1.7347,0,0.15462]
["LC50","3,3-Dimethylglutaric acid","CC(C)(CC(=O)O)CC(=O)O",14100,0,"Fathead Minnow","training set",14.09787614,1.19589,-1.923611111,0.10443]
["LC50","5,5-Dimethylhydantoin","CC1(C)NC(=O)NC1=O",16500,0,"Fathead Minnow","training set",11.26889867,-0.79761,-0.68287037,0.11987]
["LC50","Solketal","CC1(C)OCC(CO)O1",16700,0,"Fathead Minnow","training set",11.32340711,0.1302,0,0.06556]
["LC50","Sodium saccharin","O=C1[N-]S(=O)(=O)c2ccccc12",18300,0,"Fathead Minnow","training set",20.81114045,1.38508,5.930169753,0]
["LC50","Dimethyl sulfoxide","CS(=O)C",34000,0,"Fathead Minnow","training set",10.90222207,0.8604,0,0]
["LC50","Methenamine","C1N2CN3CN(CN1C3)C2",49800,0,"Fathead Minnow","training set",11.43992121,-1.0198,0,0]
["LC50","Triethylene glycol","OCCOCCOCCO",59900,0,"Fathead Minnow","training set",13.09787614,-0.9958,0,0.11778]
["LC50","Diethylene glycol","OCCOCCO",75200,0,"Fathead Minnow","training set",9.323407107,-1.0124,0,0.16191]
["LC50","Flucythrinate","CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3",0.00019,2,"Fathead Minnow","test set",39.46194472,6.85388,25.39998259,0]
["LC50","Esfenvalerate","CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.0002,2,"Fathead Minnow","test set",40.39633732,6.90588,30.31861424,0]
["LC50","OXYCHLORDANE","ClC1C2C(C3OC13Cl)C4(Cl)C(=C(Cl)C2(Cl)C4(Cl)Cl)Cl",0.00245,2,"Fathead Minnow","test set",81.4780683,4.94539,4.283113855,0]
["LC50","Pyrithione sodium","[O-]N1C=CC=CC1=S",0.0028,2,"Fathead Minnow","test set",15.26220238,0.53538,7.897078189,0]
["LC50","FLUORANTHENE","c1ccc2c(c1)c3cccc4cccc2c34",0.00683,2,"Fathead Minnow","test set",16,4.584,30,0]
["LC50","AROCLOR 1254","Clc1ccc(c(Cl)c1Cl)c2cccc(Cl)c2Cl",0.0077,2,"Fathead Minnow","test set",55.56474954,6.669,23.32106098,0]
["LC50","Acrolein","C=CC=O",0.014,2,"Fathead Minnow","test set",4.774469036,0.53138,4.944444444,0]
["LC50","Hexachlorophene","Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl",0.021,2,"Fathead Minnow","test set",68.82663752,6.8467,15.80348474,0.05817]
["LC50","2,2',5-Trichloro-1,1'-biphenyl","Clc1ccc(Cl)c(c1)c2ccccc2Cl",0.0338,2,"Fathead Minnow","test set",38.13884972,5.3622,23.49776324,0]
["LC50","Limonene","CC(=C)C1CCC(=CC1)C",0.0385,2,"Fathead Minnow","test set",10,3.16128,9.228556311,0]
["LC50","2,5-Diphenylfuran","o1c(ccc1c2ccccc2)c3ccccc3",0.05,2,"Fathead Minnow","test set",17.77446904,4.63649,28.31092593,0]
["LC50","3,3?5,5?Tetrabromobisphenol A","CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2",0.06,2,"Fathead Minnow","test set",195.5813012,6.61159,17.61390297,0.04224]
["LC50","Aminocarb","CNC(=O)Oc1ccc(N(C)C)c(C)c1",0.075,2,"Fathead Minnow","test set",17.26889867,2.1794,7.819965514,0.03472]
["LC50","Hydramethylnon","CC1(C)CNC(=NN=C(\\C=C\\c2ccc(cc2)C(F)(F)F)\\C=C\\c3ccc(cc3)C(F)(F)F)NC1",0.075,2,"Fathead Minnow","test set",45.45218604,5.23187,15.79490869,0.03442]
["LC50","Hexachlorobutadiene","ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl",0.09,2,"Fathead Minnow","test set",56.27769945,4.60978,7.605198903,0]
["LC50","Pentabromophenol","Oc1c(Br)c(Br)c(Br)c(Br)c1Br",0.093,2,"Fathead Minnow","test set",229.064923,5.57529,9.156270576,0.03782]
["LC50","Malachite green","CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3",0.12,2,"Fathead Minnow","test set",25.7199606,3.92227,35.48918858,0]
["LC50","2,3,5,6-Tetrachloroaniline","Nc1c(Cl)c(Cl)cc(Cl)c1Cl",0.27,2,"Fathead Minnow","test set",42.21177993,4.99069,9.793717421,0.10549]
["LC50","Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1R,5R)-","CC1=CC[C@@H]2C[C@H]1C2(C)C",0.28,2,"Fathead Minnow","test set",10,2.92489,4.080439815,0]
["LC50","1,9-Decadiene","C=CCCCCCCC=C",0.29,2,"Fathead Minnow","test set",10,3.55138,11.34406321,0]
["LC50","Dichlorophene","Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O",0.31,2,"Fathead Minnow","test set",33.97483789,4.2331,16.41803533,0.06009]
["LC50","2'-(Octyloxy)-acetanilide","CCCCCCCCOc1ccccc1NC(=O)C",0.45,2,"Fathead Minnow","test set",20.90891837,5.21828,8.993832816,0.02509]
["LC50","PARATHION","CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.5,2,"Fathead Minnow","test set",34.01049232,3.36259,6.690565721,0]
["LC50","Hexazinone","CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C",0.55,2,"Fathead Minnow","test set",20.98885928,1.21978,-0.281148668,0]
["LC50","2,2-Dibromo-3-nitrilopropionamide","NC(=O)C(Br)(Br)C#N",0.55,2,"Fathead Minnow","test set",96.01061122,0.54759,1.59850823,0.1225]
["LC50","Propanedinitrile","N#CCC#N",0.56,2,"Fathead Minnow","test set",5.719960603,0.48987,3.3125,0]
["LC50","1-Phenanthrenecarboxylic acid, dichloro-1,2,3,4,4a,9,10, 10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)C(Cl)CC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",0.67,2,"Fathead Minnow","test set",40.97483789,5.41579,11.73110932,0]
["LC50","Chlorpyrifos-methyl","COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl",0.678,2,"Fathead Minnow","test set",53.60040397,4.01369,7.095139151,0]
["LC50","Ethoxylated C14-15 alcohols","CCCCCCCCCCCCCCCOCC",0.7,2,"Fathead Minnow","test set",18.77446904,6.1141,0,0]
["LC50","Diundecyl phthalate","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",0.74,2,"Fathead Minnow","test set",37.09787614,9.03019,6.538708159,0]
["LC50","Piperonyl sulfoxide","CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1",0.74,2,"Fathead Minnow","test set",30.45116015,5.82199,8.975755614,0]
["LC50","2-Amino-3,6-dinitrotoluene","Cc1c(N)c(ccc1[N+](=O)[O-])[N+](=O)[O-]",0.78,2,"Fathead Minnow","test set",18.17781705,2.00971,1.527037037,0.0881]
["LC50","Crotonaldehyde","C\\C=C\\C=O",0.84,2,"Fathead Minnow","test set",5.774469036,0.92148,3.881944444,0]
["LC50","Di-n-butylphtalate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",0.85,2,"Fathead Minnow","test set",23.09787614,3.56879,6.186673805,0]
["LC50","Diisobutyl phthalate","CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C",0.9,2,"Fathead Minnow","test set",23.09787614,3.28059,6.07872449,0]
["LC50","Ethoxylated C12-13 alcohols","CCCCCCCCCCCCOCC",0.96,2,"Fathead Minnow","test set",15.77446904,4.9438,0,0]
["LC50","Fonofos","CCOP(=S)(CC)Sc1ccccc1",1.09,1,"Fathead Minnow","test set",32.68038891,3.86668,12.90114671,0]
["LC50","Terpinolene","CC(=C1CCC(=CC1)C)C",1.21,1,"Fathead Minnow","test set",10,3.30538,7.07462963,0]
["LC50","1-Phenanthrenecarboxylic acid, chloro-1,2,3,4,4a,9,10,10a- octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",1.35,1,"Fathead Minnow","test set",32.26188798,5.19849,11.61396534,0]
["LC50","Ethoxylated C12-15 alcohols","CCCCCCCCCCCCCOCC",1.4,1,"Fathead Minnow","test set",16.77446904,5.3339,0,0]
["LC50","Chlorflurenol-methyl","COC(=O)C1(O)c2ccccc2c3ccc(Cl)cc13",1.45,1,"Fathead Minnow","test set",29.03635701,2.43779,16.93420547,0.02786]
["LC50","1-Bromoheptane","CCCCCCCBr",1.47,1,"Fathead Minnow","test set",51.25809079,3.3517,0,0]
["LC50","2-Undecanone","CCCCCCCCCC(=O)C",1.5,1,"Fathead Minnow","test set",12.77446904,3.94999,0.336627955,0]
["LC50","Propargyl alcohol","OCC#C",1.53,1,"Fathead Minnow","test set",4.774469036,-0.30851,6.513888889,0.11833]
["LC50","Isobutyl acrylate","CC(C)COC(=O)C=C",2.09,1,"Fathead Minnow","test set",10.54893807,1.53168,4.089242252,0]
["LC50","2-Amino-4'-chlorobenzophenone","Nc1ccccc1C(=O)c2ccc(Cl)cc2",2.12,1,"Fathead Minnow","test set",24.84739924,3.12159,17.96744765,0.05731]
["LC50","4-Chlorobenzaldehyde","Clc1ccc(C=O)cc1",2.2,1,"Fathead Minnow","test set",17.48741894,2.12089,10.65604938,0]
["LC50","Glyphosate","OC(=O)CNCP(=O)(O)O",2.3,1,"Fathead Minnow","test set",19.88273928,-1.61671,-1.125200617,0.22952]
["LC50","4-(2-methylbutan-2-yl)phenol","CCC(C)(C)c1ccc(O)cc1",2.5,1,"Fathead Minnow","test set",12.77446904,3.45039,9.074447279,0.03568]
["LC50","2,4-D-butotyl","CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl",2.5,1,"Fathead Minnow","test set",38.52377596,4.46678,9.224962137,0]
["LC50","Dipropyl disulfide","CCCSSCCC",2.62,1,"Fathead Minnow","test set",20.25550608,3.1878,0,0]
["LC50","4-Nitrophenyl phenyl ether","[O-][N+](=O)c1ccc(Oc2ccccc2)cc1",2.65,1,"Fathead Minnow","test set",18.68338741,4.30878,16.57715759,0]
["LC50","1,2,4-TRICHLOROBENZENE","Clc1ccc(Cl)c(Cl)c1",2.76,1,"Fathead Minnow","test set",32.13884972,3.6468,11.85843621,0]
["LC50","1-Nitronaphthalene","[O-][N+](=O)c1cccc2ccccc12",2.88,1,"Fathead Minnow","test set",14.90891837,3.16889,14.11786281,0]
["LC50","5-Chloro-2-mercaptobenzothiazole","Sc1nc2cc(Cl)ccc2s1",3.21,1,"Fathead Minnow","test set",31.32843629,3.10118,13.09586077,0.0456]
["LC50","3-Methylbutanal","CC(C)CC=O",3.25,1,"Fathead Minnow","test set",6.774469036,1.46529,0.949074074,0]
["LC50","NALED","COP(=O)(OC)OC(Br)C(Cl)(Cl)Br",3.3,1,"Fathead Minnow","test set",123.6903713,2.6712,0,0]
["LC50","Dodecylbenzenesulfonic acid, Na salt","CCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-]",3.4,1,"Fathead Minnow","test set",30.45116015,5.73889,7.835214774,0]
["LC50","o-Phenylphenol","Oc1ccccc1c2ccccc2",3.4,1,"Fathead Minnow","test set",13.77446904,3.47819,19.43605253,0.03278]
["LC50","2,3,4-Trichloroaniline","Nc1ccc(Cl)c(Cl)c1Cl",3.56,1,"Fathead Minnow","test set",33.49883002,4.33729,9.977510288,0.10762]
["LC50","2,4-Dinitro-1-naphthol sodium salt dihydrate (Martius yellow)","[O-]c1c(cc(c2ccccc12)[N+](=O)[O-])[N+](=O)[O-]",4.24,1,"Fathead Minnow","test set",21.59230578,2.57158,4.498727324,0]
["LC50","4,5-Dichloroguaiacol","COc1cc(Cl)c(Cl)cc1O",4.47,1,"Fathead Minnow","test set",27.97483789,3.07819,7.297229081,0.05534]
["LC50","2-Butenedioic acid (2E)-, diethyl ester","CCOC(=O)\\C=C\\C(=O)OCC",4.5,1,"Fathead Minnow","test set",15.09787614,0.82888,1.01324641,0]
["LC50","(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one","CC(=O)\\C=C\\C1=C(C)CCCC1(C)C",5.09,1,"Fathead Minnow","test set",14.77446904,3.74447,6.631757842,0]
["LC50","Glutaraldehyde","O=CCCCC=O",5.4,1,"Fathead Minnow","test set",8.548938071,0.78839,1.645833333,0]
["LC50","Diethyl benzylmalonate","CCOC(=O)C(Cc1ccccc1)C(=O)OCC",5.43,1,"Fathead Minnow","test set",21.09787614,2.20539,9.192995244,0]
["LC50","Bromobenzene","Brc1ccccc1",5.6,1,"Fathead Minnow","test set",50.25809079,2.4491,12.17925412,0]
["LC50","Butyl phenyl ether","CCCCOc1ccccc1",5.77,1,"Fathead Minnow","test set",11.77446904,3.36629,10.90421178,0]
["LC50","4-Dimethylaminocinnamaldehyde","CN(C)c1ccc(\\C=C\\C=O)cc1",5.9,1,"Fathead Minnow","test set",14.13444934,2.01588,14.24749244,0]
["LC50","3,8-Dithiadecane","CCSCCCCSCC",6.06,1,"Fathead Minnow","test set",22.25550608,3.2728,0,0]
["LC50","2,3-Dimethyl-1,3-butadiene","CC(=C)C(=C)C",6.91,1,"Fathead Minnow","test set",6,1.99098,9.439814815,0]
["LC50","Benzaldehyde","O=Cc1ccccc1",7.61,1,"Fathead Minnow","test set",8.774469036,1.46749,10.66018519,0]
["LC50","1,2,4-Trimethylbenzene","Cc1ccc(C)c(C)c1",7.72,1,"Fathead Minnow","test set",9,1.77066,10.60759259,0]
["LC50","2,4-DICHLOROPHENOL","Oc1ccc(Cl)cc1Cl",7.75,1,"Fathead Minnow","test set",25.20036885,3.06959,8.892599451,0.06376]
["LC50","Piperine","O=C(\\C=C\\C=C\\c1ccc2OCOc2c1)N3CCCCC3",7.84,1,"Fathead Minnow","test set",23.68338741,3.47536,15.70735793,0]
["LC50","Trichlorfon","COP(=O)(OC)C(O)C(Cl)(Cl)Cl",7.9,1,"Fathead Minnow","test set",43.88713967,1.5145,0,0.06233]
["LC50","2,3,6-Trimethylphenol","Cc1ccc(C)c(O)c1C",8.2,1,"Fathead Minnow","test set",10.77446904,1.90156,7.452222222,0.04333]
["LC50","Fluridone","CN1C=C(C(=O)C(=C1)c2cccc(c2)C(F)(F)F)c3ccccc3",8.3,1,"Fathead Minnow","test set",29.64058175,4.12927,17.71571244,0]
["LC50","Isopropyl disulfide","CC(C)SSC(C)C",8.31,1,"Fathead Minnow","test set",20.25550608,3.1846,0,0]
["LC50","P-XYLENE","Cc1ccc(C)cc1",8.4,1,"Fathead Minnow","test set",8,1.74264,11.14,0]
["LC50","2,3,6-Trichlorobenzoic acid","OC(=O)c1c(Cl)ccc(Cl)c1Cl",8.5,1,"Fathead Minnow","test set",36.68778779,3.31339,7.454084362,0.05379]
["LC50","Propanil","CCC(=O)Nc1ccc(Cl)c(Cl)c1",8.6,1,"Fathead Minnow","test set",29.56034915,4.17588,10.1857522,0.04252]
["LC50","Malathion","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",8.65,1,"Fathead Minnow","test set",41.55273409,2.02629,-0.591585884,0]
["LC50","Propoxur","CNC(=O)Oc1ccccc1OC(C)C",8.8,1,"Fathead Minnow","test set",17.68338741,2.29078,7.543455215,0.03625]
["LC50","Dimethyl aminoterephthalate","COC(=O)c1ccc(C(=O)OC)c(N)c1",8.94,1,"Fathead Minnow","test set",18.45785644,0.81039,3.916238662,0.07425]
["LC50","4,5-Dichloro-3H-1,2-dithiol-3-one","ClC1=C(Cl)C(=O)SS1",9.2,1,"Fathead Minnow","test set",36.45587493,2.71478,3.990226337,0]
["LC50","Methoprene","COC(C)(C)CCCC(C)C\\C=C\\C(=C\\C(=O)OC(C)C)\\C",10,1,"Fathead Minnow","test set",24.32340711,5.14827,6.338367225,0]
["LC50","2,9-Dithiadecane","CSCCCCCCSC",10.1,0,"Fathead Minnow","test set",22.25550608,3.2728,0,0]
["LC50","p-Chloroaniline","Nc1ccc(Cl)cc1",12,0,"Fathead Minnow","test set",16.07293021,3.03049,10.28250343,0.10714]
["LC50","Triethyl nitrilotricarboxylate","CCOC(=O)N(C(=O)OCC)C(=O)OCC",13.3,0,"Fathead Minnow","test set",21.00679451,1.35589,-3.335,0]
["LC50","2,3-Benzofuran","o1ccc2ccccc12",14,0,"Fathead Minnow","test set",9.774469036,2.35889,13.71546296,0]
["LC50","2,4-Dinitroaniline","Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",14.2,0,"Fathead Minnow","test set",17.17781705,1.36509,2.193703704,0.09709]
["LC50","2,4-DIMETHYLPHENOL","Cc1ccc(O)c(C)c1",15.4,0,"Fathead Minnow","test set",9.774469036,1.87354,8.058703704,0.04852]
["LC50","Furfural","O=Cc1occc1",16.1,0,"Fathead Minnow","test set",8.548938071,1.06049,5.778240741,0]
["LC50","(1S)-(-)-Camphor","CC1(C)[C@H]2CC[C@]1(C)C(=O)C2",17,0,"Fathead Minnow","test set",11.77446904,2.63559,0.512731481,0]
["LC50","Dimethyl phosphate","COP(=O)(O)OC",18,0,"Fathead Minnow","test set",15.74828994,-0.6004,0,0.10119]
["LC50","2,4-D butyric acid","OC(=O)CCCOc1ccc(Cl)cc1Cl",18,0,"Fathead Minnow","test set",32.74930692,3.97168,9.154589168,0.0403]
["LC50","5,9,14,18-Anthrazinetetrone, 7,16-dichloro-6,15-dihydro-","Clc1cc2C(=O)c3ccccc3C(=O)c2c4Nc5c(Cl)cc6C(=O)c7ccccc7C(=O)c6c5Nc14",18,0,"Fathead Minnow","test set",55.24373656,7.51337,24.18982241,0.02871]
["LC50","1-Chloro-3-nitrobenzene","[O-][N+](=O)c1cccc(Cl)c1",18,0,"Fathead Minnow","test set",19.62186828,2.66909,8.002318244,0]
["LC50","2-Methylvaleraldehyde","CCCC(C)C=O",18.8,0,"Fathead Minnow","test set",7.774469036,1.85539,1.003472222,0]
["LC50","(1R,2S,5R)-(-)-menthol","CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O",18.9,0,"Fathead Minnow","test set",11.77446904,2.4395,0,0.03914]
["LC50","2,4-Hexadiene","C\\C=C\\C=C\\C",19.4,0,"Fathead Minnow","test set",6,1.99098,8,0]
["LC50","Allyl chloride","ClCC=C",19.78,0,"Fathead Minnow","test set",11.71294991,1.33739,5.46776406,0]
["LC50","2,6-Dimethoxytoluene","COc1cccc(OC)c1C",20.2,0,"Fathead Minnow","test set",12.54893807,2.28732,8.506111111,0]
["LC50","Methyl p-nitrobenzoate","COC(=O)c1ccc(cc1)[N+](=O)[O-]",23.6,0,"Fathead Minnow","test set",16.45785644,1.20879,4.960695389,0]
["LC50","5-Methyl-2-nitroaniline","Cc1ccc(c(N)c1)[N+](=O)[O-]",24.2,0,"Fathead Minnow","test set",13.26889867,1.62591,5.76,0.09417]
["LC50","Chloroxynil","Oc1c(Cl)cc(cc1Cl)C#N",24.3,0,"Fathead Minnow","test set",27.56034915,2.63689,8.628463649,0.05256]
["LC50","2,4-Dinitrotoluene","Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",24.3,0,"Fathead Minnow","test set",16.81783674,2.42751,3.468148148,0]
["LC50","4-Ethoxy-2-nitroaniline","CCOc1ccc(N)c(c1)[N+](=O)[O-]",26,0,"Fathead Minnow","test set",16.04336771,1.99659,4.87143802,0.08513]
["LC50","1,2,3-Trichloropropane","ClCC(Cl)CCl",27.4,0,"Fathead Minnow","test set",29.13884972,2.0714,0,0]
["LC50","2-Ethoxyethyl methacrylate","CCOCCOC(=O)C(=C)C",27.7,0,"Fathead Minnow","test set",13.32340711,1.30228,3.49988607,0]
["LC50","2-Amino-5-chlorobenzonitrile","Nc1ccc(Cl)cc1C#N",28.6,0,"Fathead Minnow","test set",18.43291051,1.86009,10.02196331,0.09143]
["LC50","N-(3-Chloroallyl)hexaminium chloride","Cl\\C=C\\C[N+]12CN3CN(CN(C3)C1)C2",29,0,"Fathead Minnow","test set",23.15287111,0.17369,4.729672602,0]
["LC50","tert-Butyl sulfide","CC(C)(C)SC(C)(C)C",29.1,0,"Fathead Minnow","test set",15.12775304,3.3166,0,0]
["LC50","Leptophos","COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2",30,0,"Fathead Minnow","test set",92.01109552,5.78758,22.62388999,0]
["LC50","alpha,alpha,alpha-4-Tetrafluoro-m-toluidine","Nc1ccc(F)c(c1)C(F)(F)F",30.1,0,"Fathead Minnow","test set",18.36815686,1.8014,-0.41587963,0.11497]
["LC50","4-Nitrophenol","Oc1ccc(cc1)[N+](=O)[O-]",30.4,0,"Fathead Minnow","test set",12.68338741,1.72129,5.05962963,0.06091]
["LC50","Aniline","Nc1ccccc1",32,0,"Fathead Minnow","test set",7.359980301,2.37709,10.30888889,0.10159]
["LC50","2-Chloro-4-methylaniline","Cc1ccc(N)c(Cl)c1",35.9,0,"Fathead Minnow","test set",17.07293021,3.05851,9.750096022,0.09466]
["LC50","N-Allylaniline","C=CCNc1ccccc1",35.9,0,"Fathead Minnow","test set",10.3599803,2.81078,16.66699074,0.04]
["LC50","Methyl 2,4-dihydroxybenzoate","COC(=O)c1ccc(O)cc1O",38.5,0,"Fathead Minnow","test set",15.09787614,0.85279,2.679771353,0.09365]
["LC50","Trichloroethylene (TCE)","ClC=C(Cl)Cl",40.7,0,"Fathead Minnow","test set",28.13884972,2.42789,4.1718107,0]
["LC50","Nitrobenzene","[O-][N+](=O)c1ccccc1",44.1,0,"Fathead Minnow","test set",10.90891837,2.01569,8.07037037,0]
["LC50","4-Nitrotoluene","Cc1ccc(cc1)[N+](=O)[O-]",49.7,0,"Fathead Minnow","test set",11.90891837,2.04371,7.608518519,0]
["LC50","2-Methyl-3-nitroaniline","Cc1c(N)cccc1[N+](=O)[O-]",49.9,0,"Fathead Minnow","test set",13.26889867,1.68062,5.704444444,0.09417]
["LC50","Acephate","COP(=O)(NC(=O)C)SC",50,0,"Fathead Minnow","test set",24.46155425,0.49389,-0.218710562,0.06152]
["LC50","2-Butyne-1,4-diol","OCC#CCO",53.6,0,"Fathead Minnow","test set",7.548938071,-0.94601,4.506944444,0.16389]
["LC50","Hexylamine","CCCCCCN",56.6,0,"Fathead Minnow","test set",7.359980301,1.5254,0,0.10159]
["LC50","[(1S)-endo]-(-)-Borneol","CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2",59,0,"Fathead Minnow","test set",11.77446904,2.1935,0,0.03914]
["LC50","Ethylenediaminetetraacetic acid","OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O",59.8,0,"Fathead Minnow","test set",26.91571289,-1.83731,-4.910114219,0.12444]
["LC50","Benzothiazole","c1ccc2scnc2c1",64,0,"Fathead Minnow","test set",15.48773334,2.15908,13.40476337,0]
["LC50","Dibromoacetic acid","OC(=O)C(Br)Br",69,0,"Fathead Minnow","test set",94.06511965,1.42079,-0.532921811,0.09683]
["LC50","Isoprene","CC(=C)C=C",74.83,0,"Fathead Minnow","test set",5,1.60088,9.756944444,0]
["LC50","Pentanoic acid","CCCCC(=O)O",77,0,"Fathead Minnow","test set",8.548938071,1.49509,-0.692731481,0.07738]
["LC50","3,3-Dimethyl-2-butanone","CC(=O)C(C)(C)C",87,0,"Fathead Minnow","test set",7.774469036,1.85539,0.243055556,0]
["LC50","1,3-Dichloropropane","ClCCCCl",94.2,0,"Fathead Minnow","test set",20.42589982,1.8541,0,0]
["LC50","N-(5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)-3-pyridinesulfonamide","COc1cc(OC)n2nc(NS(=O)(=O)c3c(OC)nccc3C(F)(F)F)nc2n1",94.4,0,"Fathead Minnow","test set",45.66611244,3.00267,-0.75274786,0.02465]
["LC50","1-Hexanol","CCCCCCO",97.7,0,"Fathead Minnow","test set",7.774469036,1.559,0,0.06369]
["LC50","Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, sodium, (OC-6-21)-","[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]",100,0,"Fathead Minnow","test set",26.91571289,-10.28531,-6.119990762,0]
["LC50","Acetonitrile","CC#N",100,0,"Fathead Minnow","test set",3.359980301,0.59609,1.75,0]
["LC50","4-Nitroaniline","Nc1ccc(cc1)[N+](=O)[O-]",101.8,0,"Fathead Minnow","test set",12.26889867,1.59789,6.334074074,0.10556]
["LC50","Benzylamine","NCc1ccccc1",102,0,"Fathead Minnow","test set",8.359980301,0.8058,11.17712963,0.09]
["LC50","N,N-Diethyl-3-methyl-benzamide","CCN(CC)C(=O)c1cccc(C)c1",110,0,"Fathead Minnow","test set",15.13444934,2.16501,9.759024943,0]
["LC50","1,2-Dichloroethane","ClCCCl",116,0,"Fathead Minnow","test set",19.42589982,1.464,0,0]
["LC50","Hydroquinone dimethyl ether","COc1ccc(OC)cc1",117,0,"Fathead Minnow","test set",11.54893807,2.20459,9.135740741,0]
["LC50","2-Methoxybenzamide","COc1ccccc1C(=O)N",120,0,"Fathead Minnow","test set",12.90891837,0.76249,7.29837963,0.08858]
["LC50","4'-Aminopropiophenone","CCC(=O)c1ccc(N)cc1",146,0,"Fathead Minnow","test set",12.13444934,1.82989,8.567641723,0.07786]
["LC50","1,2-bis(4-Pyridyl)ethane","C(Cc1ccncc1)c2ccncc2",151,0,"Fathead Minnow","test set",14.7199606,2.2618,18.22851033,0]
["LC50","3-Cyano-4,6-dimethyl-2-hydroxypyridine","Cc1cc(C)c(C#N)c(O)n1",157,0,"Fathead Minnow","test set",12.49442964,1.29574,5.207175926,0.0452]
["LC50","Benzyltriethylammonium chloride","CC[N+](CC)(CC)Cc1ccccc1",161,0,"Fathead Minnow","test set",14.3599803,2.7236,12.26204743,0]
["LC50","Toluene-2,4-diisocyanate","Cc1ccc(cc1N=C=O)N=C=O",164.5,0,"Fathead Minnow","test set",15.26889867,0.59961,9.429991024,0]
["LC50","C.I. Sulphur Black 1","[O-][N+](=O)C1=CC2=Nc3cc4Nc5cc(ccc5Sc4cc3SC2=CC1=O)[N+](=O)[O-]",180,0,"Fathead Minnow","test set",46.56777246,4.34354,18.42362186,0.02019]
["LC50","Benzenesulfonamide, 3-nitro-N-phenyl-4-(phenylamino)-","[O-][N+](=O)c1cc(ccc1Nc2ccccc2)S(=O)(=O)Nc3ccccc3",180,0,"Fathead Minnow","test set",36.30557008,5.67407,22.3342491,0.04103]
["LC50","Direct Black 38 (technical grade)","Nc1ccc(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4c(N)c5c(O)c(N=Nc6ccccc6)c(cc5cc4S(=O)(=O)[O-])S(=O)(=O)[O-])c(N)c1",180,0,"Fathead Minnow","test set",72.91661204,8.78265,27.82078859,0.06913]
["LC50","C.I. Direct red 81 disodium salt","Oc1c(N=Nc2ccc(cc2)N=Nc3ccc(cc3)S(=O)(=O)[O-])c(cc4cc(NC(=O)c5ccccc5)ccc14)S(=O)(=O)[O-]",180,0,"Fathead Minnow","test set",64.25115987,7.79875,24.8111099,0.02596]
["LC50","Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-","O=C1c2ccc3nc(sc3c2C(=O)c4ccc5nc(sc5c14)c6ccccc6)c7ccccc7",180,0,"Fathead Minnow","test set",48.52440475,6.80615,38.77726813,0]
["LC50","Oleic acid","CCCCCCCCC=CCCCCCCCC(=O)O",205,0,"Fathead Minnow","test set",21.54893807,6.26858,3.996024322,0.0227]
["LC50","2-Nitropropane","CC(C)[N+](=O)[O-]",210,0,"Fathead Minnow","test set",7.908918372,0.5305,0,0]
["LC50","6-Chloro-2-pyridinol","Oc1cccc(Cl)n1",214,0,"Fathead Minnow","test set",16.84739924,1.81119,6.413412209,0.07017]
["LC50","Phenyltrimethylammonium iodide","C[N+](C)(C)c1ccccc1",243,0,"Fathead Minnow","test set",10.3599803,1.8833,11.79083333,0]
["LC50","1-Chloro-2-propanol, technical grade (~75% 1-chloro-2-propanol; ~25% 2-chloro-1-propanol)","CC(O)CCl",245,0,"Fathead Minnow","test set",13.48741894,0.606,0,0.11508]
["LC50","1,2-Dimethylpropylamine","CC(C)C(C)N",284,0,"Fathead Minnow","test set",6.359980301,0.9896,0,0.11667]
["LC50","Methyl acetate","COC(=O)C",320,0,"Fathead Minnow","test set",6.548938071,0.41319,-0.24537037,0]
["LC50","(Z)-3-Hexen-1-ol","CCC=CCCO",381,0,"Fathead Minnow","test set",7.774469036,1.26119,4.037916667,0.06369]
["LC50","2-Hexanone","CCCCC(=O)C",428,0,"Fathead Minnow","test set",7.774469036,1.99949,0.307268519,0]
["LC50","2-Bromo-3-pyridinol","Oc1cccnc1Br",469,0,"Fathead Minnow","test set",52.39254013,1.92029,6.380622428,0.06157]
["LC50","N,N-bis(2,2-Diethoxyethyl)methylamine","CCOC(CN(C)CC(OCC)OCC)OCC",634,0,"Fathead Minnow","test set",21.45785644,1.7164,0,0]
["LC50","Methyl t-Butyl Ether (MTBE)","COC(C)(C)C",672,0,"Fathead Minnow","test set",6.774469036,1.4313,0,0]
["LC50","3-Methyl-3-pentanol","CCC(C)(O)CC",672,0,"Fathead Minnow","test set",7.774469036,1.5574,0,0.06369]
["LC50","Haloxyfop","CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O",1000,0,"Fathead Minnow","test set",39.67693877,5.29237,7.138456424,0.02849]
["LC50","1,2-Diaminopropane","CC(N)CN",1010,0,"Fathead Minnow","test set",5.719960603,-0.7077,0,0.24889]
["LC50","N-Methylpyrrolidine","CN1CCCC1",1072,0,"Fathead Minnow","test set",6.359980301,0.712,0,0]
["LC50","2-Methyl-1-propanol","CC(C)CO",1430,0,"Fathead Minnow","test set",5.774469036,0.6347,0,0.09222]
["LC50","N,N-Diethylethanolamine","CCN(CC)CCO",1780,0,"Fathead Minnow","test set",9.134449337,0.3205,0,0.06065]
["LC50","1-Amino-2-propanol","CC(O)CN",2520,0,"Fathead Minnow","test set",6.134449337,-0.6741,0,0.2375]
["LC50","4-(2-Hydroxyethyl)morpholine","OCCN1CCOCC1",2710,0,"Fathead Minnow","test set",10.90891837,-0.6891,0,0.06148]
["LC50","2-Methyl-3-butyn-2-ol","CC(C)(O)C#C",3290,0,"Fathead Minnow","test set",6.774469036,0.47009,6.965277778,0.0754]
["LC50","Sodium propionate","CCC(=O)[O-]",4740,0,"Fathead Minnow","test set",6.548938071,-0.61981,-0.99537037,0]
["LC50","1,3,5-Trioxane","C1OCOCO1",5950,0,"Fathead Minnow","test set",8.323407107,-0.0777,0,0]
["LC50","Trimethyl phosphate","COP(=O)(OC)OC",7010,0,"Fathead Minnow","test set",16.74828994,0.0537,0,0]
["LC50","L-Arabinopyranose","OC1C[P-](O)C[P+](O)C[P+](O)CO1",37700,0,"Fathead Minnow","test set",33.82358658,-0.3092,0,0.15264]

{"sheet":"RT","index":2,"n_rows":904,"n_cols":11,"rows_kept":904,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["endpoint","PREFERRED_NAME","Canonical_Smiles","toxicity(mg/L)","Label","common_name","Data sets","ATSm1","CrippenLogP","SwHBa","ETA_dEpsilon_D"]
["LC50","Antimycin A","CCCCCC[C@@H]1[C@@H](OC(=O)CC(C)C)[C@H](C)OC(=O)[C@@H](NC(=O)c2cccc(NC=O)c2O)[C@@H](C)OC1=O",3.2e-05,2,"Rainbow Trout","training set",46.69018192,4.31438,0.843733733,0.04267]
["LC50","Tefluthrin","Cc1c(F)c(F)c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)c(F)c1F",6e-05,2,"Rainbow Trout","training set",46.77619695,5.092,-9.207809575,0]
["LC50","Cyfluthrin","CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2",6.8e-05,2,"Rainbow Trout","training set",48.61133136,6.46917,18.46855561,0]
["LC50","Esfenvalerate","CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",7e-05,2,"Rainbow Trout","training set",40.39633732,6.90588,30.31861424,0]
["LC50","gamma-Cyhalothrin","CC1(C)[C@@H](\\C=C(/Cl)\\C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",7.2e-05,2,"Rainbow Trout","training set",45.90246973,6.69607,19.03219729,0]
["LC50","Endosulfan","ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl",0.00017,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Resmethrin","CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.00028,2,"Rainbow Trout","training set",27.32340711,4.76578,20.1040615,0]
["LC50","Flucythrinate","CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3",0.00032,2,"Rainbow Trout","training set",39.46194472,6.85388,25.39998259,0]
["LC50","AROCLOR 1254","Clc1ccc(c(Cl)c1Cl)c2cccc(Cl)c2Cl",0.00032,2,"Rainbow Trout","training set",55.56474954,6.669,23.32106098,0]
["LC50","Cyphenothrin","CC(=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C)C",0.00034,2,"Rainbow Trout","training set",30.68338741,5.97727,23.44942713,0]
["LC50","Cypermethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.00039,2,"Rainbow Trout","training set",46.10928722,6.33007,24.08538787,0]
["LC50","ENDOSULFAN, ALPHA","ClC1=C(Cl)[C@@]2(Cl)[C@@H]3COS(=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl",0.0005,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Fenpyroximate","Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc3ccc(cc3)C(=O)OC(C)(C)C",0.00059,2,"Rainbow Trout","training set",35.17781705,5.48569,21.98912542,0]
["LC50","Permethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2",0.00062,2,"Rainbow Trout","training set",43.74930692,6.43467,23.64626273,0]
["LC50","Bioresmethrin","CC(=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.00062,2,"Rainbow Trout","training set",27.32340711,4.76578,20.1040615,0]
["LC50","Dieldrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H]4C[C@H]([C@@H]5O[C@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.00062,2,"Rainbow Trout","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Pyridaben","CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C",0.00072,2,"Rainbow Trout","training set",39.33513258,5.11478,16.33382685,0]
["LC50","tau-Fluvalinate","CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.00091,2,"Rainbow Trout","training set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Chlorpyrifos","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",0.001,2,"Rainbow Trout","training set",55.60040397,4.79389,7.168587176,0]
["LC50","AROCLOR 1016","Clc1cccc(c1)c2cc(Cl)cc(Cl)c2",0.00108,2,"Rainbow Trout","training set",38.13884972,5.3622,23.46116365,0]
["LC50","Metofluthrin","COCc1c(F)c(F)c(COC(=O)[C@@H]2[C@@H](C=CC)C2(C)C)c(F)c1F",0.0012,2,"Rainbow Trout","training set",33.33158366,3.76198,-5.069558821,0]
["LC50","4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile","FC(F)(F)c1[nH]c(c2ccc(Cl)cc2)c(C#N)c1Br",0.0013,2,"Rainbow Trout","training set",75.19713372,4.73959,10.89235665,0.03288]
["LC50","Phenothrin","CC(=CC1[C@@H](C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C",0.0014,2,"Rainbow Trout","training set",28.32340711,6.08187,23.02645806,0]
["LC50","ENDOSULFAN SULFATE","ClC1=C(Cl)C2(Cl)C3COS(=O)(=O)OCC3C1(Cl)C2(Cl)Cl",0.0014,2,"Rainbow Trout","training set",75.50332863,3.59589,3.690980446,0]
["LC50","Tralomethrin","CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.0016,2,"Rainbow Trout","training set",205.7157506,7.68688,20.83386226,0]
["LC50","Fospirate","COP(=O)(OC)Oc1nc(Cl)c(Cl)cc1Cl",0.0017,2,"Rainbow Trout","training set",48.24711997,3.34229,6.077234977,0]
["LC50","Toxaphene","ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl",0.0018,2,"Rainbow Trout","training set",79.70359926,5.30389,6.743732853,0]
["LC50","3-tert-Butyl-2',5-dichloro-4'-nitro-2,6-cresotanilide","Cc1c(Cl)cc(c(O)c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])C(C)(C)C",0.00191,2,"Rainbow Trout","training set",45.24373656,6.0378,10.24529938,0.04296]
["LC50","Fluvalinate","CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.0022,2,"Rainbow Trout","training set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Fenpropathrin","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",0.0023,2,"Rainbow Trout","training set",28.68338741,5.49488,20.14804811,0]
["LC50","Aldrin","ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@@H]4C[C@H](C=C4)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0026,2,"Rainbow Trout","training set",64.27769945,5.12258,9.610066033,0]
["LC50","4,5-Dichloro-2-octyl-3(2H)-isothiazolone","CCCCCCCCN1SC(=C(Cl)C1=O)Cl",0.0027,2,"Rainbow Trout","training set",38.68810219,3.51528,3.454189039,0]
["LC50","Malathion","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",0.0028,2,"Rainbow Trout","training set",41.55273409,2.02629,-0.591585884,0]
["LC50","CHLORDANE, TECHNICAL","Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl",0.0029,2,"Rainbow Trout","training set",79.70359926,5.60899,4.383623114,0]
["LC50","Guthion","COP(=S)(OC)SCN1N=Nc2ccccc2C1=O",0.0029,2,"Rainbow Trout","training set",40.30926789,2.98809,8.566849387,0]
["LC50","Flumetralin","CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0032,2,"Rainbow Trout","training set",45.89894351,4.94009,0.929488215,0]
["LC50","PYRETHRUM","CC1C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C(CC=CC=C)C1=O",0.0032,2,"Rainbow Trout","training set",26.32340711,4.35275,14.76684682,0]
["LC50","ENDOSULFAN, BETA","ClC1=C(Cl)[C@@]2(Cl)[C@@H]3CO[S@@](=O)OC[C@@H]3[C@]1(Cl)C2(Cl)Cl",0.0033,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Tetramethrin","CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C",0.0037,2,"Rainbow Trout","training set",27.45785644,3.05117,3.626018387,0]
["LC50","Milbemectin","CCC1O[C@]2(CCC1C)C[C@@H]3C[C@@H](CC=C(C)CC(C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2",0.0045,2,"Rainbow Trout","training set",44.42128325,4.86295,11.74150732,0.02622]
["LC50","Chloropicrin","[O-][N+](=O)C(Cl)(Cl)Cl",0.00514,2,"Rainbow Trout","training set",32.0477681,1.4498,0,0]
["LC50","Octadecanoic acid, cadmium salt","CCCCCCCCCCCCCCCCCC(=O)[O-]",0.006,2,"Rainbow Trout","training set",21.54893807,5.23169,-0.903061016,0]
["LC50","Pyraclostrobin","CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3",0.0062,2,"Rainbow Trout","training set",38.89076695,5.00937,22.72003548,0]
["LC50","Isazophos-methyl","COP(=S)(OC)Oc1nc(Cl)n(n1)C(C)C",0.00636,2,"Rainbow Trout","training set",38.89446476,2.88948,1.448635641,0]
["LC50","Heptachlor","ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl",0.007,2,"Rainbow Trout","training set",70.99064935,5.09388,9.654910837,0]
["LC50","Chlorothalonil","Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl",0.0076,2,"Rainbow Trout","training set",45.57176023,4.10977,11.33840192,0]
["LC50","Methoxychlor","COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl",0.0088,2,"Rainbow Trout","training set",45.68778779,5.68999,21.94522018,0]
["LC50","Allethrin","CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C",0.0097,2,"Rainbow Trout","training set",24.32340711,4.01446,10.29486438,0]
["LC50","TRIFLURALIN","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.01,2,"Rainbow Trout","training set",31.68394946,4.08699,-2.90967876,0]
["LC50","Leptophos","COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c2ccccc2",0.0106,2,"Rainbow Trout","training set",92.01109552,5.78758,22.62388999,0]
["LC50","Mevinphos","COC(=O)C=C(C)OP(=O)(OC)OC",0.0119,2,"Rainbow Trout","training set",24.29722801,0.66078,0.614898502,0]
["LC50","Octachloro-2-pinene","CC1C(Cl)(Cl)C(Cl)(Cl)C2(Cl)C(C)(C)C1(Cl)C2(Cl)Cl",0.012,2,"Rainbow Trout","training set",79.70359926,6.1528,0,0]
["LC50","Prallethrin","CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC#C)C1(C)C)C",0.012,2,"Rainbow Trout","training set",24.32340711,3.61506,12.37435339,0]
["LC50","Chlorpyrifos-methyl","COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl",0.0126,2,"Rainbow Trout","training set",53.60040397,4.01369,7.095139151,0]
["LC50","Dinocap","C\\C=C\\C(=O)Oc1c(CCCCCC(C)C)cc(cc1[N+](=O)[O-])[N+](=O)[O-]",0.013,2,"Rainbow Trout","training set",31.36677482,5.12227,3.011161762,0]
["LC50","PHORATE","CCOP(=S)(OCC)SCSCC",0.013,2,"Rainbow Trout","training set",38.58261099,3.3983,0,0]
["LC50","4,5-Dichloro-3H-1,2-dithiol-3-one","ClC1=C(Cl)C(=O)SS1",0.014,2,"Rainbow Trout","training set",36.45587493,2.71478,3.990226337,0]
["LC50","Dinobuton","CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.014,2,"Rainbow Trout","training set",29.14124385,3.75708,-0.327561991,0]
["LC50","Trifloxystrobin","CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)C(F)(F)F",0.014,2,"Rainbow Trout","training set",37.32396916,3.87268,11.57556931,0]
["LC50","Clofentezine","Clc1ccccc1c2nnc(nn2)c3ccccc3Cl",0.0146,2,"Rainbow Trout","training set",36.86582102,4.81458,22.17399612,0]
["LC50","Folpet","ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O",0.015,2,"Rainbow Trout","training set",47.17552113,3.22689,8.504560343,0]
["LC50","Acrolein","C=CC=O",0.016,2,"Rainbow Trout","training set",4.774469036,0.53138,4.944444444,0]
["LC50","Iodenphos","COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl",0.0162,2,"Rainbow Trout","training set",156.1661363,4.66549,10.32650762,0]
["LC50","Hexachlorocyclohexane","ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",0.017,2,"Rainbow Trout","training set",58.27769945,3.6444,0,0]
["LC50","Tebufenpyrad","CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl",0.0178,2,"Rainbow Trout","training set",32.56735985,4.30267,13.73831078,0.02147]
["LC50","Clonitralid","Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-]",0.0179,2,"Rainbow Trout","training set",40.24373656,4.28698,11.33703175,0.05647]
["LC50","Pentachlorophenol","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.018,2,"Rainbow Trout","training set",51.33921857,5.02979,8.261406036,0.05766]
["LC50","Hexachlorocyclohexane (gamma isomer)","Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl",0.018,2,"Rainbow Trout","training set",58.27769945,3.6444,0,0]
["LC50","Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid, 1,4,5,6,7,7-hexachloro-, dibutyl ester","CCCCOC(=O)C1C(C(=O)OCCCC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",0.02,2,"Rainbow Trout","training set",76.37557559,5.91098,3.15769983,0]
["LC50","Brodifacoum","OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Oc6ccccc16",0.02,2,"Rainbow Trout","training set",80.5814979,8.41837,41.61238444,0.01299]
["LC50","Heptachlor Epoxide","ClC1C2OC2C3C1C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl",0.02,2,"Rainbow Trout","training set",72.76511839,4.37889,4.25861454,0]
["LC50","Captafol","ClC(Cl)C(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",0.0206,2,"Rainbow Trout","training set",56.88847104,3.68098,4.638625696,0]
["LC50","Profenofos","CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl",0.021,2,"Rainbow Trout","training set",83.07261464,5.28989,10.0272755,0]
["LC50","Mirex","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",0.023,2,"Rainbow Trout","training set",114.5553989,6.223,0,0]
["LC50","1,4-Bis(bromoacetoxy)-2-butene","BrCC(=O)OC\\C=C\\COC(=O)CBr",0.025,2,"Rainbow Trout","training set",103.6140577,1.57888,3.143412908,0]
["LC50","1,3-Dichloro-4,6-dinitrobenzene","[O-][N+](=O)c1cc(c(Cl)cc1Cl)[N+](=O)[O-]",0.026,2,"Rainbow Trout","training set",33.24373656,3.08969,3.682784636,0]
["LC50","Copper, ((2,2',2''-nitrilotris(ethanolato))(2-)-N,O,O',O\")-","OCCN(CC[O-])CC[O-]",0.026,2,"Rainbow Trout","training set",12.68338741,-2.9987,0,0.06091]
["LC50","beta-Bromo-beta-nitrostyrene","[O-][N+](=O)\\C(=C\\c1ccccc1)\\Br",0.027,2,"Rainbow Trout","training set",57.16700916,2.33289,12.31018912,0]
["LC50","Bis(trichloromethyl)sulfone","ClC(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)Cl",0.029,2,"Rainbow Trout","training set",64.95439056,4.1374,0,0]
["LC50","Bromoxynil butyrate","CCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.029,2,"Rainbow Trout","training set",104.4251,3.85499,9.449094598,0]
["LC50","DDE","ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl",0.032,2,"Rainbow Trout","training set",48.85179963,6.00519,27.45728688,0]
["LC50","Dilan","CCC(C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)[N+](=O)[O-]",0.032,2,"Rainbow Trout","training set",38.33481819,5.0229,21.37891166,0]
["LC50","S-{4-[(Dimethoxyphosphorothioyl)sulfanyl]benzyl} O,O-dimethyl phosphorodithioate (","COP(=S)(OC)SCc1ccc(SP(=S)(OC)OC)cc1",0.034,2,"Rainbow Trout","training set",59.9097159,3.48129,12.5610505,0]
["LC50","Ethalfluralin","CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.037,2,"Rainbow Trout","training set",31.68394946,3.78918,0.956793391,0]
["LC50","Methyl Parathion","COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]",0.0371,2,"Rainbow Trout","training set",32.01049232,2.58239,6.56531781,0]
["LC50","Imiprothrin","CC(=C[C@@H]1[C@@H](C(=O)OCN2C(=O)CN(CC#C)C2=O)C1(C)C)C",0.038,2,"Rainbow Trout","training set",26.81783674,1.86257,9.375199081,0]
["LC50","1-Indole-3-butanethioic acid, S-phenyl ester","O=C(CCCc1c[nH]c2ccccc12)Sc3ccccc3",0.04,2,"Rainbow Trout","training set",28.26220238,4.39977,26.3690765,0.02128]
["LC50","Fluthiacet-methyl","COC(=O)CSc1cc(\\N=C\\2/SC(=O)N3CCCCN23)c(F)cc1Cl",0.043,2,"Rainbow Trout","training set",49.87384813,3.47597,6.552682026,0]
["LC50","Hydroquinone","Oc1ccc(O)cc1",0.044,2,"Rainbow Trout","training set",9.548938071,1.46839,6.042222222,0.11833]
["LC50","Bethoxazin","O=S1CCON=C1c2cc3ccccc3s2",0.044,2,"Rainbow Trout","training set",30.16442445,3.2075,15.76156846,0]
["LC50","1,4-Benzoquinone","O=C1C=CC(=O)C=C1",0.045,2,"Rainbow Trout","training set",9.548938071,0.33687,4.767777778,0]
["LC50","Polixetonium chloride","CCC[N+](C)(C)CC[N+](C)(C)CCO",0.047,2,"Rainbow Trout","training set",15.49442964,0.5415,0,0.03413]
["LC50","Octhilinone","CCCCCCCCN1SC=CC1=O",0.047,2,"Rainbow Trout","training set",21.26220238,2.38228,4.216899802,0]
["LC50","Sodium pentachlorophenate","[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.047,2,"Rainbow Trout","training set",51.33921857,5.29749,7.624183813,0]
["LC50","Dioxathion","CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC",0.0472,2,"Rainbow Trout","training set",64.45865397,4.088,0,0]
["LC50","Thiram","CN(C)C(=S)SSC(=S)N(C)C",0.048,2,"Rainbow Trout","training set",37.23097276,2.0608,3.905226337,0]
["LC50","NALED","COP(=O)(OC)OC(Br)C(Cl)(Cl)Br",0.049,2,"Rainbow Trout","training set",123.6903713,2.6712,0,0]
["LC50","Benzyl bromoacetate","BrCC(=O)OCc1ccccc1",0.049,2,"Rainbow Trout","training set",56.80702886,2.01909,10.73613802,0]
["LC50","1-Octanaminium, N-methyl-N,N-dioctyl-, chloride","CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC",0.05,2,"Rainbow Trout","training set",26.3599803,8.5145,0,0]
["LC50","DDE","CC(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.05,2,"Rainbow Trout","training set",31.42589982,5.1285,23.96366128,0]
["LC50","Binapacryl","CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.05,2,"Rainbow Trout","training set",28.36677482,4.26697,2.158338871,0]
["LC50","Dienochlor","ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl",0.05,2,"Rainbow Trout","training set",97.12949908,7.43036,16.18753303,0]
["LC50","alpha-Bromo-2',5'-dimethoxyacetophenone","COc1ccc(OC)c(c1)C(=O)CBr",0.053,2,"Rainbow Trout","training set",59.5814979,2.24979,7.412704239,0]
["LC50","Tetramine","O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O",0.056,2,"Rainbow Trout","training set",30.79330342,-1.4124,0,0]
["LC50","Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.064,2,"Rainbow Trout","training set",24.3599803,6.6246,12.37385254,0]
["LC50","4,6-Dinitro-o-cresol (DNOC)","Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",0.066,2,"Rainbow Trout","training set",18.59230578,1.94181,0.291851852,0.04873]
["LC50","Fenamiphos","CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1",0.068,2,"Rainbow Trout","training set",33.46155425,2.60471,9.397968378,0.02728]
["LC50","2-Methyl-3(2H)-isothiazolone","CN1SC=CC1=O",0.07,2,"Rainbow Trout","training set",14.26220238,-0.34842,3.946244856,0]
["LC50","DDD","ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.07,2,"Rainbow Trout","training set",48.85179963,5.9123,24.88341717,0]
["LC50","Crotoxyphos","COP(=O)(OC)OC(=CC(=O)OC(C)c1ccccc1)C",0.0724,2,"Rainbow Trout","training set",31.29722801,2.45108,10.87401657,0]
["LC50","Captan","ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",0.0732,2,"Rainbow Trout","training set",47.17552113,3.07358,4.569274796,0]
["LC50","Aspon","CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC",0.076,2,"Rainbow Trout","training set",48.42867886,4.4996,0,0]
["LC50","Symclosene","ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O",0.08,2,"Rainbow Trout","training set",38.54219773,1.32539,-1.309989712,0]
["LC50","Benfluralin","CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.081,2,"Rainbow Trout","training set",31.68394946,4.08699,-2.932831921,0]
["LC50","TETRACHLOROPHENOL","Oc1c(Cl)c(Cl)cc(Cl)c1Cl",0.085,2,"Rainbow Trout","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Chlorethoxyfos","CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",0.089,2,"Rainbow Trout","training set",59.95337358,3.9062,0,0]
["LC50","Methylene bis(thiocyanate)","N#CSCSC#N",0.089,2,"Rainbow Trout","training set",19.97546668,1.43867,4.435185185,0]
["LC50","Diazinon","CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C",0.09,2,"Rainbow Trout","training set",33.82153455,3.84001,4.221697863,0]
["LC50","3'-Chloro-3-nitrosalicylanilide","Oc1c(cccc1[N+](=O)[O-])C(=O)Nc2cccc(Cl)c2",0.092,2,"Rainbow Trout","training set",31.53078665,3.63358,11.05512415,0.05706]
["LC50","Bromoxynil octanoate","CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.1,2,"Rainbow Trout","training set",108.4251,5.41539,9.619322198,0]
["LC50","Amines, tri-C8-10-alkyl","CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC",0.1,2,"Rainbow Trout","training set",28.3599803,9.5402,0,0]
["LC50","Lactofen","CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.1,2,"Rainbow Trout","training set",49.00034588,5.15478,2.729592985,0]
["LC50","Dichlorvos","COP(=O)(OC)OC=C(Cl)Cl",0.1,2,"Rainbow Trout","training set",35.17418976,1.62659,2.787612311,0]
["LC50","Fipronil","Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F",0.1,2,"Rainbow Trout","training set",58.78030793,5.29938,0.901670481,0.05794]
["LC50","Phosmet","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",0.105,2,"Rainbow Trout","training set",40.36377632,2.12959,7.813852429,0]
["LC50","1-Chloro-2-nitropropane","CC(CCl)[N+](=O)[O-]",0.11,2,"Rainbow Trout","training set",16.62186828,0.7494,0,0]
["LC50","2,3,5,6-TETRACHLORO-4-(METHYLSULFONYL) PYRIDINE","CS(=O)(=O)C1C(Cl)C(Cl)NC(Cl)C1Cl",0.11,2,"Rainbow Trout","training set",52.88847104,2.4282,0,0.0502]
["LC50","2-(Digeranylamino)ethanol","CC(=CCC\\C(=C\\CN(CCO)C\\C=C(/C)\\CCC=C(C)C)\\C)C",0.112,2,"Rainbow Trout","training set",25.13444934,5.37086,14.8343143,0.01794]
["LC50","Propargite","CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1",0.118,2,"Rainbow Trout","training set",33.22562918,4.59828,17.74299471,0]
["LC50","Hexachlorophene","Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl",0.12,2,"Rainbow Trout","training set",68.82663752,6.8467,15.80348474,0.05817]
["LC50","Benomyl","CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12",0.12,2,"Rainbow Trout","training set",24.76332831,3.17567,7.538737927,0.05093]
["LC50","Triclocarban","Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1",0.12,2,"Rainbow Trout","training set",43.63327936,6.08897,19.86207784,0.05626]
["LC50","2,2',4,4'-Tetrachlorobiphenyl","Clc1ccc(c(Cl)c1)c2ccc(Cl)cc2Cl",0.12,2,"Rainbow Trout","training set",46.85179963,6.0156,23.46079795,0]
["LC50","DICOFOL","OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.124,2,"Rainbow Trout","training set",59.33921857,5.0257,22.43385067,0.02904]
["LC50","Oxythioquinox (Chinomethionat)","Cc1ccc2nc3SC(=O)Sc3nc2c1",0.128,2,"Rainbow Trout","training set",28.74993571,2.24699,12.27153376,0]
["LC50","Cadusafos","CCOP(=O)(SC(C)CC)SC(C)CC",0.132,2,"Rainbow Trout","training set",34.45485795,4.2144,0,0]
["LC50","Anilazine","Clc1ccccc1Nc2nc(Cl)nc(Cl)n2",0.14,2,"Rainbow Trout","training set",40.57877093,4.58068,13.3762909,0.03697]
["LC50","Bromo-3-chloro-5,5-dimethylhydantoin","CC1(C)N(Br)C(=O)N(Cl)C1=O",0.14,2,"Rainbow Trout","training set",64.23993937,1.09089,-0.076496056,0]
["LC50","4-Nonylphenol","CCCCCCCCCc1ccc(O)cc1",0.14,2,"Rainbow Trout","training set",16.77446904,5.05589,9.292683082,0.02635]
["LC50","m-Cumenyl methylcarbamate","CNC(=O)Oc1cccc(c1)C(C)C",0.14,2,"Rainbow Trout","training set",15.90891837,2.62698,8.836652494,0.03587]
["LC50","Trichloronat","CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl",0.14,2,"Rainbow Trout","training set",53.46595463,6.18128,10.60963337,0]
["LC50","O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate","CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2",0.143,2,"Rainbow Trout","training set",36.23602328,3.93668,18.26360661,0]
["LC50","Phosalone","CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12",0.15,2,"Rainbow Trout","training set",50.07672623,4.41638,8.85812063,0]
["LC50","Ditridecyl phthalate","CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",0.15,2,"Rainbow Trout","training set",41.09787614,10.59059,6.58341439,0]
["LC50","2,4,5-Trichlorophenoxyacetic acid","OC(=O)COc1cc(Cl)c(Cl)cc1Cl",0.15,2,"Rainbow Trout","training set",39.46225683,3.84488,8.106276543,0.04741]
["LC50","Demeton","CCOP(=O)(OCC)SCCSCC",0.151,2,"Rainbow Trout","training set",34.22932698,2.6738,0,0]
["LC50","2,2'-Methylenebis(3,4,6-trichlorophenol) monosodium salt","Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c([O-])c(Cl)cc(Cl)c2Cl",0.155,2,"Rainbow Trout","training set",68.82663752,7.1144,15.01426564,0.03041]
["LC50","Zoxamide","CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",0.156,2,"Rainbow Trout","training set",45.0477681,3.69621,8.701422068,0.02855]
["LC50","Diisononyl Phthalate","CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",0.16,2,"Rainbow Trout","training set",33.09787614,7.18159,6.44306394,0]
["LC50","2-[Methylpropargylamino]-phenylmethylcarbamate","CNC(=O)Oc1ccccc1N(C)CC#C",0.16,2,"Rainbow Trout","training set",18.26889867,1.65257,15.75150471,0.03211]
["LC50","1,2-Benzisothiazol-3(2H)-one, 2-butyl-","CCCCN1Sc2ccccc2C1=O",0.167,2,"Rainbow Trout","training set",21.26220238,1.78919,10.7943328,0]
["LC50","Malachite green","CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3",0.168,2,"Rainbow Trout","training set",25.7199606,3.92227,35.48918858,0]
["LC50","MGK-264","CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O",0.1687,2,"Rainbow Trout","training set",21.90891837,3.16998,4.558025951,0]
["LC50","Propachlor","CC(C)N(C(=O)CCl)c1ccccc1",0.17,2,"Rainbow Trout","training set",22.84739924,3.42778,11.11795924,0]
["LC50","Alkyl amine hydrochloride","CCCCCCCCCCCCN",0.18,2,"Rainbow Trout","training set",13.3599803,3.866,0,0.05744]
["LC50","Bifenox","COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",0.18,2,"Rainbow Trout","training set",41.65822529,4.80868,12.39672463,0]
["LC50","Phoxim","CCOP(=S)(OCC)O\\N=C(/C#N)\\c1ccccc1",0.18,2,"Rainbow Trout","training set",33.82153455,2.96519,12.28816201,0]
["LC50","Ethion","CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",0.185,2,"Rainbow Trout","training set",57.9097159,4.3465,0,0]
["LC50","5-Chloro-2-methyl-3(2H)-isothiazolone","CN1SC(=CC1=O)Cl",0.19,2,"Rainbow Trout","training set",22.97515228,0.21808,3.62388546,0]
["LC50","1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester","CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.19,2,"Rainbow Trout","training set",27.09787614,4.98509,6.327602504,0]
["LC50","Tri-n-butyl tetradecyl phosphonium chloride","CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC",0.2,2,"Rainbow Trout","training set",32.6504138,10.99869,0,0]
["LC50","Bromofenoxim","Oc1c(Br)cc(\\C=N\\Oc2ccc(cc2[N+](=O)[O-])[N+](=O)[O-])cc1Br",0.2,2,"Rainbow Trout","training set",116.2429367,4.82487,9.987378155,0.02589]
["LC50","2,3,4,5-Tetrachlorophenol","Oc1cc(Cl)c(Cl)c(Cl)c1Cl",0.205,2,"Rainbow Trout","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Sulfluramid","CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",0.21,2,"Rainbow Trout","training set",64.57142177,4.8446,0,0.03381]
["LC50","Pindone","CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",0.21,2,"Rainbow Trout","training set",19.32340711,2.26539,6.346113946,0]
["LC50","Sodium dichloroisocyanurate","ClN1C(=O)[N-]C(=O)N(Cl)C1=O",0.217,2,"Rainbow Trout","training set",29.82924783,1.24329,-1.956659808,0]
["LC50","Diisooctyl phthalate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",0.23,2,"Rainbow Trout","training set",31.09787614,6.40139,6.398598346,0]
["LC50","AROCLOR 1260","Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl",0.232,2,"Rainbow Trout","training set",64.27769945,7.3224,23.22416442,0]
["LC50","NSC520046","CN1Sc2ccccc2C1=O",0.24,2,"Rainbow Trout","training set",18.26220238,0.61889,10.50746914,0]
["LC50","Sodium dichloroisocyanurate dihydrate","[O-]C1NC(=O)N(Cl)C(=O)N1Cl",0.24,2,"Rainbow Trout","training set",29.82924783,-1.01691,-1.004007202,0.07024]
["LC50","Alachlor","CCc1cccc(CC)c1N(COC)C(=O)CCl",0.24,2,"Rainbow Trout","training set",27.62186828,3.74808,9.943458102,0]
["LC50","2,4,5-TRICHLOROPHENOL","Oc1cc(Cl)c(Cl)cc1Cl",0.249,2,"Rainbow Trout","training set",33.91331876,3.72299,8.750473251,0.06203]
["LC50","Oxyfluorfen","CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.25,2,"Rainbow Trout","training set",39.67693877,6.03858,7.316085241,0]
["LC50","Hexachlorobutadiene","ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl",0.25,2,"Rainbow Trout","training set",56.27769945,4.60978,7.605198903,0]
["LC50","Chlorophacinone","Clc1ccc(cc1)C(C(=O)C2C(=O)c3ccccc3C2=O)c4ccccc4",0.252,2,"Rainbow Trout","training set",37.03635701,4.68809,26.34788637,0]
["LC50","Tricresyl phosphate","Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc3ccc(C)cc3)cc1",0.26,2,"Rainbow Trout","training set",34.74828994,5.63723,26.62491066,0]
["LC50","Triclosan","Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl",0.288,2,"Rainbow Trout","training set",41.68778779,6.01608,17.52365045,0.03396]
["LC50","Methyl amino-4-phenol (same as p-methylaminophenol)","CNc1ccc(O)cc1",0.29556,2,"Rainbow Trout","training set",10.13444934,1.80449,8.226203704,0.0963]
["LC50","Isopimarol","CC1(CO)CCCC2(C)C3CCC(C)(CC3=CCC12)C=C",0.3,2,"Rainbow Trout","training set",21.77446904,4.96628,10.4839887,0.01984]
["LC50","Pimarol","CC1(CO)CCCC2(C)C3CCC(C)(C=C)C=C3CCC12",0.3,2,"Rainbow Trout","training set",21.77446904,4.96628,10.43435056,0.01984]
["LC50","Clodinafop-propargyl","C[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C",0.3,2,"Rainbow Trout","training set",36.67285049,4.92516,17.16636602,0]
["LC50","Pentachloronitrobenzene","[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.31,2,"Rainbow Trout","training set",54.47366791,5.28269,7.142146776,0]
["LC50","Phenol, 2,3,4,5-tetrachloro-6-methoxy-","COc1c(O)c(Cl)c(Cl)c(Cl)c1Cl",0.32,2,"Rainbow Trout","training set",45.4007377,4.38499,6.773995199,0.05207]
["LC50","Aramite","CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl",0.32,2,"Rainbow Trout","training set",37.93857909,4.20159,10.15557334,0]
["LC50","DEHP, Di(2-ethylhexyl)phthalate","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.32,2,"Rainbow Trout","training set",31.09787614,6.40139,6.468531202,0]
["LC50","Pyriproxyfen","CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3",0.325,2,"Rainbow Trout","training set",26.68338741,6.12697,27.41599576,0]
["LC50","2,3,4,6-Tetrachlorophenol","Oc1c(Cl)cc(Cl)c(Cl)c1Cl",0.334,2,"Rainbow Trout","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","fenoxaprop-P","CC(Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1)C(=O)O",0.34,2,"Rainbow Trout","training set",34.94527539,5.76606,15.30864862,0.02558]
["LC50","Isoxadifen-ethyl","CCOC(=O)C1=NOC(C1)(c2ccccc2)c3ccccc3",0.34,2,"Rainbow Trout","training set",24.68338741,2.92969,21.44769668,0]
["LC50","Indoxacarb","COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4",0.352,2,"Rainbow Trout","training set",54.72030648,4.61837,8.776534256,0]
["LC50","1-Methyl-N-[2-(4-methyl-2-pentanyl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide","CC(C)CC(C)c1sccc1NC(=O)c2cn(C)nc2C(F)(F)F",0.356,2,"Rainbow Trout","training set",36.48829539,5.58958,4.706991856,0.02529]
["LC50","Potassium dimethyldithiocarbamate","CN(C)C(=S)[S-]",0.36,2,"Rainbow Trout","training set",18.61548638,0.3798,1.694444444,0]
["LC50","Carbofuran","CNC(=O)Oc1cccc2CC(C)(C)Oc12",0.362,2,"Rainbow Trout","training set",18.68338741,2.21708,7.323735828,0.03346]
["LC50","2,3,5,6-Tetra chloronitrobenzene","[O-][N+](=O)c1c(Cl)c(Cl)cc(Cl)c1Cl",0.37,2,"Rainbow Trout","training set",45.760718,4.62929,7.418532236,0]
["LC50","Butralin","CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]",0.37,2,"Rainbow Trout","training set",25.17781705,4.29079,2.862871788,0.02742]
["LC50","PHENANTHRENE","c1ccc2c(c1)ccc3ccccc23",0.375,2,"Rainbow Trout","training set",14,3.993,26.66666667,0]
["LC50","Acetochlor","CCOCN(C(=O)CCl)c1c(C)cccc1CC",0.38,2,"Rainbow Trout","training set",27.62186828,3.65851,9.749184435,0]
["LC50","Sertraline","CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c3ccccc13",0.38,2,"Rainbow Trout","training set",35.78588012,4.8218,24.04623668,0.02327]
["LC50","2,4-DNP","Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",0.39,2,"Rainbow Trout","training set",17.59230578,1.85908,0.919259259,0.05403]
["LC50","Butyl(2,4-dichlorophenoxy) acetate","CCCCOC(=O)COc1ccc(Cl)cc1Cl",0.4,2,"Rainbow Trout","training set",34.74930692,4.45018,9.376322261,0]
["LC50","Hexadeca-7,11-dien-1-yl acetate","CCCC\\C=C\\CCC=CCCCCCCOC(=O)C",0.4,2,"Rainbow Trout","training set",21.54893807,5.66907,9.029117198,0]
["LC50","Dinonylnaphthalenesulfonic acid, Ammonium salt","CCCCCCCCCc1ccc2c(cc(CCCCCCCCC)cc2c1)S(=O)(=O)[O-]",0.4,2,"Rainbow Trout","training set",40.45116015,8.84399,13.67763704,0]
["LC50","Pirimiphos-methyl","CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1",0.404,2,"Rainbow Trout","training set",34.18151485,2.78261,4.015974129,0]
["LC50","Didecyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC",0.409,2,"Rainbow Trout","training set",23.3599803,7.3442,0,0]
["LC50","Chlorendate dimethyl","COC(=O)C1C(C(=O)OC)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl",0.42,2,"Rainbow Trout","training set",70.37557559,3.57038,2.944758755,0]
["LC50","2-Mercaptobenzothiazole","Sc1nc2ccccc2s1",0.42,2,"Rainbow Trout","training set",22.61548638,2.44778,13.16425583,0.04485]
["LC50","Fluoxastrobin","CO\\N=C(\\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F",0.435,2,"Rainbow Trout","training set",46.52726043,5.63236,16.51435876,0]
["LC50","Methiocarb","CNC(=O)Oc1cc(C)c(SC)c(C)c1",0.436,2,"Rainbow Trout","training set",23.03667141,1.76932,8.151834425,0.03417]
["LC50","Phoracetim","CC(=N)NP(=S)(Oc1ccc(Cl)cc1)Oc2ccc(Cl)cc2",0.44,2,"Rainbow Trout","training set",51.47296533,5.63137,21.36626133,0.04762]
["LC50","2,4-D-butotyl","CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl",0.452,2,"Rainbow Trout","training set",38.52377596,4.46678,9.224962137,0]
["LC50","Dithiopyr","CSC(=O)c1c(CC(C)C)c(C(=O)SC)c(nc1C(F)F)C(F)(F)F",0.46,2,"Rainbow Trout","training set",46.67464514,5.0437,-5.058615993,0]
["LC50","Fenoxaprop-P-ethyl","CCOC(=O)[C@@H](C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",0.46,2,"Rainbow Trout","training set",36.94527539,6.24456,16.46312513,0]
["LC50","Fludioxonil","FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N",0.47,2,"Rainbow Trout","training set",23.27298695,2.50759,10.69031226,0.03439]
["LC50","Azoxystrobin","CO\\C=C(\\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2",0.47,2,"Rainbow Trout","training set",34.95228608,5.38345,21.28451553,0]
["LC50","Dibutyl (2E)-but-2-enedioate","CCCCOC(=O)\\C=C\\C(=O)OCCCC",0.48,2,"Rainbow Trout","training set",19.09787614,2.38928,1.203910987,0]
["LC50","Cyhalofop-butyl","CCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1",0.49,2,"Rainbow Trout","training set",30.95990058,5.16728,12.34891352,0]
["LC50","Ethofumesate","CCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C",0.5,2,"Rainbow Trout","training set",29.00009822,3.07228,7.03945258,0]
["LC50","Pencycuron","Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1",0.5,2,"Rainbow Trout","training set",32.20737955,5.17528,21.88576156,0.02075]
["LC50","Dichlorprop","CC(Oc1ccc(Cl)cc1Cl)C(=O)O",0.5,2,"Rainbow Trout","training set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","Pyridalyl","FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1",0.5,2,"Rainbow Trout","training set",67.04131946,7.44397,14.49529602,0]
["LC50","1,3,5-Trinitrobenzene","[O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",0.52,2,"Rainbow Trout","training set",20.72675512,1.55009,-0.073888889,0]
["LC50","Trifenmorph","C1CN(CCO1)C(c2ccccc2)(c3ccccc3)c4ccccc4",0.52,2,"Rainbow Trout","training set",26.13444934,3.5042,36.44638889,0]
["LC50","Hexaflumuron","FC(F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",0.5355,2,"Rainbow Trout","training set",56.48153236,5.66828,-0.453601853,0.05063]
["LC50","2-Chlorobiphenyl","Clc1ccccc1c2ccccc2",0.54,2,"Rainbow Trout","training set",20.71294991,4.0554,23.41868957,0]
["LC50","1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro- 1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","CC(C)C1=CC2=C(CC1)C3(C)CCCC(C)(C3CC2)C(=O)O",0.55,2,"Rainbow Trout","training set",23.54893807,5.43657,6.597669307,0.02042]
["LC50","Ronnel","COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl",0.55,2,"Rainbow Trout","training set",53.24042367,4.71429,10.12209303,0]
["LC50","Dicloran","Nc1c(Cl)cc(cc1Cl)[N+](=O)[O-]",0.56,2,"Rainbow Trout","training set",29.69479849,2.90469,6.008155007,0.10125]
["LC50","4,4'-Sulfinylbis(2-aminobutanoic acid)","NC(CCS(=O)CCC(N)C(=O)O)C(=O)O",0.56,2,"Rainbow Trout","training set",26.72005882,-0.56131,-2.215980201,0.19261]
["LC50","Aldicarb","CNC(=O)O\\N=C\\C(C)(C)SC",0.56,2,"Rainbow Trout","training set",20.39665171,1.21748,1.202158184,0.04744]
["LC50","Thiabendazole","c1ccc2[nH]c(nc2c1)c3cscn3",0.56,2,"Rainbow Trout","training set",21.20769394,3.06328,16.49506346,0.03365]
["LC50","N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","CC(F)c1nc(N)nc(NC2C(C)Cc3ccc(C)cc23)n1",0.572,2,"Rainbow Trout","training set",25.30194565,3.04061,10.69288661,0.06499]
["LC50","2,4,6-Trichlorophenol","Oc1c(Cl)cc(Cl)cc1Cl",0.5726049999999999,2,"Rainbow Trout","training set",33.91331876,3.72299,8.735473251,0.06203]
["LC50","Triflumizole","CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2",0.58,2,"Rainbow Trout","training set",37.07349226,3.79089,9.151549484,0]
["LC50","Dinitramine","CCN(CC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.59,2,"Rainbow Trout","training set",31.04392976,4.05199,-5.129485072,0.06367]
["LC50","1-Phenanthrenecarboxylic acid, dichloro-1,2,3,4,4a,9,10, 10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)C(Cl)CC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",0.6,2,"Rainbow Trout","training set",40.97483789,5.41579,11.73110932,0]
["LC50","1-Phenanthrenecarboxylic acid, chloro-1,2,3,4,4a,9,10,10a- octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","COC(=O)[C@@]1(Cl)CCC[C@@]2(C)[C@H]1CCc3cc(ccc23)C(C)C",0.6,2,"Rainbow Trout","training set",32.26188798,5.19849,11.61396534,0]
["LC50","Tri-allate","CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl",0.62,2,"Rainbow Trout","training set",46.4010521,4.20318,4.062647987,0]
["LC50","Di-isodecyl phthalate (DIDP)","CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C",0.62,2,"Rainbow Trout","training set",35.09787614,7.96179,6.433250745,0]
["LC50","Chlorfenson","Clc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1",0.62,2,"Rainbow Trout","training set",41.87705996,4.77578,17.49633669,0]
["LC50","Ethyl dimethyl oleyl ammonium bromide","CCCCCCCCC=CCCCCCCCC[N+](C)(C)CC",0.65,2,"Rainbow Trout","training set",23.3599803,7.04639,4.845099308,0]
["LC50","Crotonaldehyde","C\\C=C\\C=O",0.65,2,"Rainbow Trout","training set",5.774469036,0.92148,3.881944444,0]
["LC50","Triclopyr-butotyl","CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl",0.65,2,"Rainbow Trout","training set",47.59670617,4.51518,6.111629288,0]
["LC50","Fenoxycarb","CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1",0.66,2,"Rainbow Trout","training set",25.45785644,4.20337,18.68743743,0.02424]
["LC50","Ethyl-4,4'-dichlorobenzilate","CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.67,2,"Rainbow Trout","training set",38.74930692,3.45249,17.9648178,0.02613]
["LC50","ACENAPHTHENE","C1Cc2cccc3cccc1c23",0.67,2,"Rainbow Trout","training set",12,2.9384,19.20101852,0]
["LC50","Isopropyl(2,4-dichlorophenoxy) acetate","CC(C)OC(=O)COc1ccc(Cl)cc1Cl",0.69,2,"Rainbow Trout","training set",33.74930692,4.05848,9.293080532,0]
["LC50","Dimethyl dioctyl ammonium chloride","CCCCCCCC[N+](C)(C)CCCCCCCC",0.7,2,"Rainbow Trout","training set",19.3599803,5.7838,0,0]
["LC50","Tetraethyl pyrophosphate","CCOP(=O)(OCC)OP(=O)(OCC)OCC",0.7,2,"Rainbow Trout","training set",33.72211085,1.4052,0,0]
["LC50","Ethoxylated C14-15 alcohols","CCCCCCCCCCCCCCCOCC",0.7,2,"Rainbow Trout","training set",18.77446904,6.1141,0,0]
["LC50","4-Chlorobiphenyl","Clc1ccc(cc1)c2ccccc2",0.72,2,"Rainbow Trout","training set",20.71294991,4.0554,23.38443008,0]
["LC50","Clorophene","Oc1ccc(Cl)cc1Cc2ccccc2",0.72,2,"Rainbow Trout","training set",23.48741894,3.8741,20.13903514,0.03105]
["LC50","Quizalofop-ethyl","CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1",0.72,2,"Rainbow Trout","training set",37.53078665,6.04656,18.7980943,0]
["LC50","Oxydemeton methyl","CCS(=O)CCSP(=O)(OC)OC",0.73,2,"Rainbow Trout","training set",34.00379602,1.7748,0,0]
["LC50","Sodium 2-mercaptobenzothiolate","[S-]C1Nc2ccccc2S1",0.73,2,"Rainbow Trout","training set",22.61548638,2.0347,11.98783951,0.04485]
["LC50","Metaflumizone","FC(F)(F)Oc1ccc(NC(=O)N\\N=C(/Cc2ccc(cc2)C#N)\\c3cccc(c3)C(F)(F)F)cc1",0.732,2,"Rainbow Trout","training set",48.00112411,6.56938,15.96978314,0.03541]
["LC50","Amitraz","CN(\\C=N\\c1ccc(C)cc1C)\\C=N\\c2ccc(C)cc2C",0.74,2,"Rainbow Trout","training set",23.0799409,3.27447,22.88039875,0]
["LC50","Fenamidone","CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3",0.74,2,"Rainbow Trout","training set",29.98216298,3.78288,22.36002424,0.02181]
["LC50","Phenol, 3,4,5-trichloro-2-methoxy-","COc1c(O)cc(Cl)c(Cl)c1Cl",0.75,2,"Rainbow Trout","training set",36.68778779,3.73159,7.045195473,0.05379]
["LC50","Cybutryne","CSc1nc(NC2CC2)nc(NC(C)(C)C)n1",0.75,2,"Rainbow Trout","training set",24.92765454,3.59377,2.50787037,0.05614]
["LC50","Methyl trithion","COP(=S)(OC)SCSc1ccc(Cl)cc1",0.76,2,"Rainbow Trout","training set",49.29556089,3.74379,12.7317744,0]
["LC50","Bifenazate","COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2",0.76,2,"Rainbow Trout","training set",25.04336771,4.07018,18.52445901,0.04508]
["LC50","Terrazole","CCOc1nc(ns1)C(Cl)(Cl)Cl",0.77,2,"Rainbow Trout","training set",42.7610324,2.33989,2.250882202,0]
["LC50","Dehydroabietic acid","CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1",0.77,2,"Rainbow Trout","training set",23.54893807,5.13879,10.58871523,0.02042]
["LC50","PARATHION","CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.78,2,"Rainbow Trout","training set",34.01049232,3.36259,6.690565721,0]
["LC50","Thiobencarb","CCN(CC)C(=O)SCc1ccc(Cl)cc1",0.79,2,"Rainbow Trout","training set",30.97515228,3.12859,12.08578443,0]
["LC50","2,4,6-Trinitrotoluene (TNT)","Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",0.8,2,"Rainbow Trout","training set",21.72675512,2.19471,-0.767222222,0]
["LC50","1-Cyclohexene-1-carboxylic acid, 4-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]-, methyl ester, (4R)-","COC(=O)C1=CCC(CC1)C(C)CC(=O)C=C(C)C",0.8,2,"Rainbow Trout","training set",21.32340711,3.53367,5.508303957,0]
["LC50","Isopropalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(C)C)[N+](=O)[O-]",0.803,2,"Rainbow Trout","training set",26.17781705,4.53269,3.300182351,0]
["LC50","Difenoconazole","CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl",0.81,2,"Rainbow Trout","training set",45.82924783,5.23038,22.93729364,0]
["LC50","Fluorene","C1c2ccccc2c3ccccc13",0.82,2,"Rainbow Trout","training set",13,3.1186,23.06314815,0]
["LC50","Butyl benzyl phthalate (BBP)","CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2",0.82,2,"Rainbow Trout","training set",26.09787614,3.62939,16.27319973,0]
["LC50","Prodiamine","CCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.829,2,"Rainbow Trout","training set",33.04392976,4.83219,-4.998747166,0.05644]
["LC50","Hexachloroethane","ClC(Cl)(Cl)C(Cl)(Cl)Cl",0.84,2,"Rainbow Trout","training set",54.27769945,3.7268,0,0]
["LC50","Bendiocarb","CNC(=O)Oc1cccc2OC(C)(C)Oc12",0.87,2,"Rainbow Trout","training set",19.45785644,2.01088,5.993735828,0.03627]
["LC50","1,4-Dichlorobenzene","Clc1ccc(Cl)cc1",0.88,2,"Rainbow Trout","training set",23.42589982,2.9934,11.97389575,0]
["LC50","3-Chlorobiphenyl","Clc1cccc(c1)c2ccccc2",0.883,2,"Rainbow Trout","training set",20.71294991,4.0554,23.39890262,0]
["LC50","Fluenethyl","FCCOC(=O)Cc1ccc(cc1)c2ccccc2",0.884,2,"Rainbow Trout","training set",22.05098221,3.69109,20.40784967,0]
["LC50","2-Methyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-one","CN1SC2=C(CCC2)C1=O",0.89,2,"Rainbow Trout","training set",17.26220238,0.57588,3.182355967,0]
["LC50","Coumaphos","CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C",0.89,2,"Rainbow Trout","training set",45.36346192,4.47427,9.462197206,0]
["LC50","Dichlorprop butoxyethyl ester","CCCCOCCOC(=O)C(C)Oc1ccc(Cl)cc1Cl",0.9,2,"Rainbow Trout","training set",39.52377596,4.85528,9.245937194,0]
["LC50","2-Chloro-4-phenylphenol","Oc1ccc(c(Cl)c1)c2ccccc2",0.91,2,"Rainbow Trout","training set",22.48741894,4.13159,19.94011562,0.03358]
["LC50","12,14-Dichlorodehydroabietic acid","CC(C)c1c(Cl)cc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1Cl",0.91,2,"Rainbow Trout","training set",40.97483789,6.44559,9.946912434,0.02084]
["LC50","1,3-Dichloro-5,5-dimethylhydantoin","CC1(C)N(Cl)C(=O)N(Cl)C1=O",0.91,2,"Rainbow Trout","training set",28.69479849,0.93479,-0.125257202,0]
["LC50","4-Chloro-3-methylphenol","Cc1cc(O)ccc1Cl",0.917,2,"Rainbow Trout","training set",17.48741894,2.44421,8.475651578,0.05614]
["LC50","2,4,5-T-butotyl","CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl",0.93,2,"Rainbow Trout","training set",47.23672587,5.12018,9.041048334,0]
["LC50","Propetamphos","CCNP(=S)(OC)O\\C(=C\\C(=O)OC(C)C)\\C",0.944,2,"Rainbow Trout","training set",32.23602328,1.80768,1.600089723,0.03377]
["LC50","Methyl disulfide","CSSC",0.96,2,"Rainbow Trout","training set",16.25550608,1.6274,0,0]
["LC50","1,3-Dichloropropene","ClC\\C=C\\Cl",0.986,2,"Rainbow Trout","training set",20.42589982,1.90389,4.530435528,0]
["LC50","N-{2-[1,1'-Bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide","Cn1cc(C(=O)Nc2ccccc2C3CC3C4CC4)c(n1)C(F)F",1,2,"Rainbow Trout","training set",28.85849822,4.81078,9.773678351,0.02299]
["LC50","2,2-Dibromo-3-nitrilopropionamide","NC(=O)C(Br)(Br)C#N",1,2,"Rainbow Trout","training set",96.01061122,0.54759,1.59850823,0.1225]
["LC50","Di-n-propyl isocinchomeronate (MGK Repellent 326)","CCCOC(=O)c1ccc(nc1)C(=O)OCCC",1,2,"Rainbow Trout","training set",21.45785644,2.18359,3.891986437,0]
["LC50","[1R-1 alpha, 4a beta, 10a alpha]-8-Chloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid","CC(C)c1ccc2c(CC[C@H]3[C@@](C)(CCC[C@]23C)C(=O)O)c1Cl",1.03,1,"Rainbow Trout","training set",32.26188798,5.79219,10.25915642,0.02069]
["LC50","Ethoxylated C12-15 alcohols","CCCCCCCCCCCCCOCC",1.03,1,"Rainbow Trout","training set",16.77446904,5.3339,0,0]
["LC50","8-Fluoro-1-octanol","OCCCCCCCCF",1.05,1,"Rainbow Trout","training set",12.27651317,2.2888,0,0.05346]
["LC50","Oxadiazon","CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl",1.05,1,"Rainbow Trout","training set",40.46926752,5.22188,8.098924455,0]
["LC50","3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide","CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl",1.09,1,"Rainbow Trout","training set",90.03283018,4.97439,17.02444014,0.0385]
["LC50","Ethoprop","CCCSP(=O)(OCC)SCCC",1.1,1,"Rainbow Trout","training set",32.45485795,3.4374,0,0]
["LC50","Benzalkonium chloride","CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",1.15,1,"Rainbow Trout","training set",22.3599803,5.8444,12.35529135,0]
["LC50","Sulfallate","CCN(CC)C(=S)SCC(=C)Cl",1.15,1,"Rainbow Trout","training set",32.32843629,3.02499,7.521216441,0]
["LC50","Chlorflurenol-methyl","COC(=O)C1(O)c2ccccc2c3ccc(Cl)cc13",1.16,1,"Rainbow Trout","training set",29.03635701,2.43779,16.93420547,0.02786]
["LC50","Akton","CCOP(=S)(OCC)O\\C(=C\\Cl)\\c1cc(Cl)ccc1Cl",1.2,1,"Rainbow Trout","training set",57.24042367,5.33259,14.31970518,0]
["LC50","Pyridate","CCCCCCCCSC(=O)Oc1cc(Cl)nnc1c2ccccc2",1.2,1,"Rainbow Trout","training set",41.10960162,6.37178,14.84215455,0]
["LC50","Sethoxydim","CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O",1.2,1,"Rainbow Trout","training set",30.81114045,4.66198,1.316727713,0.02325]
["LC50","1,2,4,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)cc1Cl",1.2,1,"Rainbow Trout","training set",40.85179963,4.3002,11.71631001,0]
["LC50","Fenhexamid","CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl",1.24,1,"Rainbow Trout","training set",36.33481819,5.44188,7.261885673,0.05466]
["LC50","Di-n-butylphtalate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",1.24,1,"Rainbow Trout","training set",23.09787614,3.56879,6.186673805,0]
["LC50","Dichlofenthion","CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl",1.25,1,"Rainbow Trout","training set",46.52747376,4.84109,10.43057825,0]
["LC50","2,4,5-T 3-(2-butoxyethoxy)propyl ester","CCCCOCCOCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl",1.25,1,"Rainbow Trout","training set",52.0111949,5.52688,9.041340158,0]
["LC50","Benzaldehyde","O=Cc1ccccc1",1.269,1,"Rainbow Trout","training set",8.774469036,1.46749,10.66018519,0]
["LC50","Methamidophos","COP(=O)(N)SC",1.28,1,"Rainbow Trout","training set",20.68708521,-0.2792,0,0.15238]
["LC50","Potassium dodecanoate","CCCCCCCCCCCC(=O)[O-]",1.3,1,"Rainbow Trout","training set",15.54893807,2.89109,-0.909309449,0]
["LC50","Isoxathion","CCOP(=S)(OCC)Oc1cc(on1)c2ccccc2",1.3,1,"Rainbow Trout","training set",35.23602328,4.06818,13.756821,0]
["LC50","Glyphosate","OC(=O)CNCP(=O)(O)O",1.3,1,"Rainbow Trout","training set",19.88273928,-1.61671,-1.125200617,0.22952]
["LC50","Glyphosate-isopropylammonium","OP(=O)(O)CNCC(=O)[O-]",1.3,1,"Rainbow Trout","training set",19.88273928,-2.95141,-1.375200617,0.18538]
["LC50","2-Bromo-4-hydroxyacetophenone","Oc1ccc(cc1)C(=O)CBr",1.3,1,"Rainbow Trout","training set",55.80702886,1.93819,7.545855222,0.04545]
["LC50","1,2,4-TRICHLOROBENZENE","Clc1ccc(Cl)c(Cl)c1",1.32,1,"Rainbow Trout","training set",32.13884972,3.6468,11.85843621,0]
["LC50","2,3,5,6-Tetrachloro-4-[(methylthio)carbonyl]benzoic acid, Methyl ester","COC(=O)c1c(Cl)c(Cl)c(C(=O)SC)c(Cl)c1Cl",1.4,1,"Rainbow Trout","training set",57.30295978,4.55839,6.999926689,0]
["LC50","Bromadiolone","OC(CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3)c4ccc(cc4)c5ccc(Br)cc5",1.4,1,"Rainbow Trout","training set",81.35596693,7.47097,38.40867517,0.02646]
["LC50","Benzyl benzoate","O=C(OCc1ccccc1)c2ccccc2",1.4,1,"Rainbow Trout","training set",17.54893807,2.67249,19.91498819,0]
["LC50","Diundecyl phthalate","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",1.4,1,"Rainbow Trout","training set",37.09787614,9.03019,6.538708159,0]
["LC50","Chlorbromuron","CON(C)C(=O)Nc1ccc(Br)c(Cl)c1",1.4,1,"Rainbow Trout","training set",68.23993937,3.32568,9.639765605,0.03786]
["LC50","Phenmedipham","COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1",1.41,1,"Rainbow Trout","training set",25.81783674,4.20269,15.04429904,0.04798]
["LC50","1,1'-methylenedi-2-naphthol","Oc1ccc2ccccc2c1Cc3c(O)ccc4ccccc34",1.41,1,"Rainbow Trout","training set",24.54893807,5.60329,29.64447531,0.03733]
["LC50","Fluazifop butyl","CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1",1.41,1,"Rainbow Trout","training set",34.96398886,5.89767,8.555970639,0]
["LC50","2-Methylnapthalene","Cc1ccc2ccccc2c1",1.456,1,"Rainbow Trout","training set",11,2.86782,18.8825,0]
["LC50","Imazalil","Clc1ccc(C(Cn2ccnc2)OCC=C)c(Cl)c1",1.48,1,"Rainbow Trout","training set",35.92032945,4.12408,22.19263299,0]
["LC50","Biphenyl","c1ccc(cc1)c2ccccc2",1.5,1,"Rainbow Trout","training set",12,3.402,23.33333333,0]
["LC50","3,5,6-Trichloro-2-pyridinol","Oc1nc(Cl)c(Cl)cc1Cl",1.5,1,"Rainbow Trout","training set",34.27329906,3.11799,6.014962277,0.06567]
["LC50","Juvabione","COC(=O)C1=CCC(CC1)C(C)CC(=O)CC(C)C",1.5,1,"Rainbow Trout","training set",21.32340711,3.68738,2.940143467,0]
["LC50","cis-Thiocarboxime","CNC(=O)O\\N=C(\\C)/SCCC#N",1.5,1,"Rainbow Trout","training set",21.75663201,1.38889,2.447874885,0.04505]
["LC50","cis-9,10-Epoxystearic Acid","CCCCCCCCC1OC1CCCCCCCC(=O)O",1.5,1,"Rainbow Trout","training set",23.32340711,5.55359,-0.66767007,0.02316]
["LC50","Fenbuconazole","Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1",1.5,1,"Rainbow Trout","training set",33.15287111,4.09209,28.20750213,0]
["LC50","Propylbenzene","CCCc1ccccc1",1.55,1,"Rainbow Trout","training set",9,2.6391,12.01601852,0]
["LC50","Naphthalene","c1ccc2ccccc2c1",1.6,1,"Rainbow Trout","training set",10,2.8398,19.33333333,0]
["LC50","Carfentrazone-ethyl","CCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl",1.6,1,"Rainbow Trout","training set",49.33538024,4.75108,1.62602975,0]
["LC50","Propanedinitrile","N#CCC#N",1.63,1,"Rainbow Trout","training set",5.719960603,0.48987,3.3125,0]
["LC50","Cinnamaldehyde","O=C\\C=C\\c1ccccc1",1.67,1,"Rainbow Trout","training set",10.77446904,1.94988,14.77529337,0]
["LC50","Alkylbenzenesulfonate, linear","CCCCCCCCCCC(C)c1ccc(cc1)S(=O)(=O)[O-]",1.68,1,"Rainbow Trout","training set",30.45116015,5.73889,7.706654944,0]
["LC50","Prothioconazole","OC(CN1NC=NC1=S)(Cc2ccccc2Cl)C3(Cl)CC3",1.69,1,"Rainbow Trout","training set",44.40806279,2.5184,14.22767337,0.04971]
["LC50","1,3-Dinitrobenzene","[O-][N+](=O)c1cccc(c1)[N+](=O)[O-]",1.7,1,"Rainbow Trout","training set",15.81783674,1.78289,4.045740741,0]
["LC50","1,3-Dimethylnaphthalene","Cc1cc(C)c2ccccc2c1",1.7,1,"Rainbow Trout","training set",12,2.89584,18.3662963,0]
["LC50","Isoxaflutole","CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F",1.7,1,"Rainbow Trout","training set",38.0917419,3.91339,1.282579942,0]
["LC50","Desmedipham","CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1",1.7,1,"Rainbow Trout","training set",25.81783674,4.56477,15.6675246,0.04798]
["LC50","Bromuconazole","Clc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2",1.7,1,"Rainbow Trout","training set",80.53840055,3.72829,14.84312214,0]
["LC50","1,2-Dibromo-2,4-dicyanobutane","BrCC(Br)(CCC#N)C#N",1.75,1,"Rainbow Trout","training set",97.23614219,2.40857,4.478451646,0]
["LC50","Noviflumuron","FC(C(F)(F)F)C(F)(F)Oc1c(Cl)cc(NC(=O)NC(=O)c2c(F)cccc2F)c(F)c1Cl",1.77,1,"Rainbow Trout","training set",64.98766478,6.44268,-7.332637065,0.04797]
["LC50","N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl}-2-(trifluoromethyl)benzamide","FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1",1.78,1,"Rainbow Trout","training set",44.21964438,4.086,3.627340972,0.02755]
["LC50","Nerolidol","CC(=CCC\\C(=C\\CCC(C)(O)C=C)\\C)C",1.8,1,"Rainbow Trout","training set",16.77446904,4.17487,12.48889376,0.02635]
["LC50","Farnesol","CC(=CCC\\C(=C\\CC\\C(=C\\CO)\\C)\\C)C",1.8,1,"Rainbow Trout","training set",16.77446904,4.17647,10.61889637,0.02635]
["LC50","abietyl alcohol","CC(C)C1=CC2=CCC3C(C)(CO)CCCC3(C)C2CC1",1.8,1,"Rainbow Trout","training set",21.77446904,4.96628,8.286513868,0.01984]
["LC50","Piperonylbutoxide","CCCCOCCOCCOCc1cc2OCOc2cc1CCC",1.8,1,"Rainbow Trout","training set",27.87234518,3.87899,8.211357783,0]
["LC50","2,7,8,9-Tricyclazole","Cc1cccc2sc3nncn3c12",1.81,1,"Rainbow Trout","training set",20.20769394,2.7824,13.90662373,0]
["LC50","Disulfoton","CCOP(=S)(OCC)SCCSCC",1.85,1,"Rainbow Trout","training set",39.58261099,3.4408,0,0]
["LC50","1,2-Ethanediamine, N-((2-(1-nitroethyl)phenyl)methyl)-, monopotassium salt","C[C@H](c1ccccc1CNCCN)[N+](=O)[O-]",1.87,1,"Rainbow Trout","training set",18.62887897,0.251,9.125521936,0.09013]
["LC50","Chloramine-T","Cc1ccc(cc1)S(=O)(=O)[N-]Cl",1.89,1,"Rainbow Trout","training set",27.74962132,2.44471,8.401579918,0]
["LC50","N-(ALPHA-(NITROETHYL)BENZYL) ETHYLENEDIAMINE","CC(C(NCCN)c1ccccc1)[N+](=O)[O-]",1.9,1,"Rainbow Trout","training set",18.62887897,0.4591,10.32051154,0.09013]
["LC50","4-Chlorophenol","Oc1ccc(Cl)cc1",1.9026880000000002,1,"Rainbow Trout","training set",16.48741894,2.41619,9.008058985,0.06462]
["LC50","Diuron","CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",1.95,1,"Rainbow Trout","training set",30.92032945,3.28498,9.889138917,0.04066]
["LC50","2,4-D butyric acid","OC(=O)CCCOc1ccc(Cl)cc1Cl",1.97,1,"Rainbow Trout","training set",32.74930692,3.97168,9.154589168,0.0403]
["LC50","PYRENE","c1cc2ccc3cccc4ccc(c1)c2c34",2,1,"Rainbow Trout","training set",16,4.584,30,0]
["LC50","Trichloromelamine","ClNc1nc(NCl)nc(NCl)n1",2,1,"Rainbow Trout","training set",37.29873153,2.78427,1.996532922,0.15429]
["LC50","Carboxin","CC1=C(SCCO1)C(=O)Nc2ccccc2",2,1,"Rainbow Trout","training set",24.03667141,3.38017,12.2659469,0.03162]
["LC50","Bromoxynil","Oc1c(Br)cc(cc1Br)C#N",2.09,1,"Rainbow Trout","training set",98.65063092,2.85509,9.008878601,0.04318]
["LC50","Fenarimol","OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl",2.1,1,"Rainbow Trout","training set",38.92032945,3.2611,26.14875724,0.0232]
["LC50","Diphenylamine","N(c1ccccc1)c2ccccc2",2.2,1,"Rainbow Trout","training set",13.3599803,4.03029,22.52944444,0.03077]
["LC50","Di-n-hexyl phthalate (DnHP)","CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",2.2,1,"Rainbow Trout","training set",27.09787614,5.12919,6.342393111,0]
["LC50","Bitertanol","CC(C)(C)C(O)C(Oc1ccc(cc1)c2ccccc2)n3cncn3",2.2,1,"Rainbow Trout","training set",27.62887897,4.59769,23.90174767,0.01959]
["LC50","Tebupirimfos","CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C",2.22,1,"Rainbow Trout","training set",34.82153455,3.91469,4.950794919,0]
["LC50","Hexachlorobenzene","Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",2.3,1,"Rainbow Trout","training set",58.27769945,5.607,11.2272428,0]
["LC50","Strychnine","O=C1C[C@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@H]3[C@@H]2[C@@H]5N1c7ccccc67",2.3,1,"Rainbow Trout","training set",27.26889867,2.77967,15.5882057,0]
["LC50","Flumioxazin","Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O",2.3,1,"Rainbow Trout","training set",31.31988088,2.69486,9.073335907,0]
["LC50","Nitrapyrin","Clc1cccc(n1)C(Cl)(Cl)Cl",2.3,1,"Rainbow Trout","training set",42.21177993,3.6805,9.313684842,0]
["LC50","Triticonazole","CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3",2.3,1,"Rainbow Trout","training set",31.56735985,3.38349,17.61882432,0.02263]
["LC50","Pinoxaden","CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O",2.35,1,"Rainbow Trout","training set",32.81783674,3.2379,8.898840992,0]
["LC50","Fenoxaprop ethyl","CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",2.4,1,"Rainbow Trout","training set",36.94527539,6.24456,16.46312513,0]
["LC50","Cyprodinil","Cc1cc(nc(Nc2ccccc2)n1)C3CC3",2.41,1,"Rainbow Trout","training set",18.0799409,4.5908,16.06070242,0.02614]
["LC50","Dipropretryn","CCSc1nc(NC(C)C)nc(NC(C)C)n1",2.43,1,"Rainbow Trout","training set",24.92765454,3.83977,2.469444444,0.05614]
["LC50","2-Chlorobenzaldehyde","Clc1ccccc1C=O",2.45,1,"Rainbow Trout","training set",17.48741894,2.12089,10.64349108,0]
["LC50","[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate","CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C",2.54,1,"Rainbow Trout","training set",31.23232548,2.55443,8.537270432,0.01989]
["LC50","P-XYLENE","Cc1ccc(C)cc1",2.6,1,"Rainbow Trout","training set",8,1.74264,11.14,0]
["LC50","Dimethenamid","COCC(C)N(C(=O)CCl)c1c(C)csc1C",2.6,1,"Rainbow Trout","training set",32.74962132,2.73883,6.714171811,0]
["LC50","2,4-DICHLOROPHENOL","Oc1ccc(Cl)cc1Cl",2.608,1,"Rainbow Trout","training set",25.20036885,3.06959,8.892599451,0.06376]
["LC50","Cumene","CC(C)c1ccccc1",2.7,1,"Rainbow Trout","training set",9,2.81,11.93407407,0]
["LC50","Boscalid","Clc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl",2.7,1,"Rainbow Trout","training set",39.92032945,5.92458,27.60746048,0.02199]
["LC50","Verapamil","COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC",2.72,1,"Rainbow Trout","training set",36.81783674,5.15929,19.51880509,0]
["LC50","Trinitroglycerin","[O-][N+](=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-]",2.8,1,"Rainbow Trout","training set",23.05016222,-1.4431,0,0]
["LC50","Diphacinone","O=C(C(c1ccccc1)c2ccccc2)C3C(=O)c4ccccc4C3=O",2.82,1,"Rainbow Trout","training set",28.32340711,4.03469,26.30561099,0]
["LC50","Diethatyl-ethyl","CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC",2.85,1,"Rainbow Trout","training set",31.39633732,3.70728,8.829128095,0]
["LC50","2-Hydroxyethyl octyl sulfide","CCCCCCCCSCCO",2.9,1,"Rainbow Trout","training set",18.90222207,3.0724,0,0.03739]
["LC50","Prometryn","CSc1nc(NC(C)C)nc(NC(C)C)n1",2.9,1,"Rainbow Trout","training set",23.92765454,3.44967,2.413240741,0.06019]
["LC50","Fluometuron","CN(C)C(=O)Nc1cccc(c1)C(F)(F)F",2.96,1,"Rainbow Trout","training set",22.00056206,2.65588,3.341830121,0.04158]
["LC50","3,5-Dinitroaniline","Nc1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",2.99,1,"Rainbow Trout","training set",17.17781705,1.36509,2.217962963,0.09709]
["LC50","2-Undecanone","CCCCCCCCCC(=O)C",3,1,"Rainbow Trout","training set",12.77446904,3.94999,0.336627955,0]
["LC50","Chlorpropham","CC(C)OC(=O)Nc1cccc(Cl)c1",3.02,1,"Rainbow Trout","training set",23.62186828,3.49498,9.466350781,0.03914]
["LC50","Picloram, technical grade","Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl",3.1,1,"Rainbow Trout","training set",38.4077484,2.29059,2.76159465,0.13832]
["LC50","MCPA-2-ethylhexyl","CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C",3.2,1,"Rainbow Trout","training set",31.03635701,5.29581,9.024191191,0]
["LC50","Ryanodine","CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]3(O)[C@@]4(C)C[C@]5(O)O[C@@]6([C@H](O)[C@@H](C)CC[C@]46O)[C@@]3(O)[C@@]15C",3.2,1,"Rainbow Trout","training set",42.33020162,-1.8706,0,0]
["LC50","Oryzalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]",3.26,1,"Rainbow Trout","training set",35.21448846,2.00869,-0.256324851,0.05449]
["LC50","Xylene","Cc1cccc(C)c1",3.3,1,"Rainbow Trout","training set",8,1.74264,11.125,0]
["LC50","Terbuthylazine","CCNc1nc(Cl)nc(NC(C)(C)C)n1",3.4,1,"Rainbow Trout","training set",24.51285141,2.97758,2.199444444,0.06812]
["LC50","Thiodicarb","CS\\C(=N\\OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)\\C",3.45,1,"Rainbow Trout","training set",43.92105646,1.84777,0.855383411,0]
["LC50","Vernolate","CCCSC(=O)N(CCC)CCC",3.5,1,"Rainbow Trout","training set",20.26220238,2.80469,0.551435185,0]
["LC50","Mexacarbate","CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1",3.65,1,"Rainbow Trout","training set",18.26889867,2.20742,7.169644274,0.03211]
["LC50","Looplure inhibitor","CCCCC=CCCCCCCO",3.7,1,"Rainbow Trout","training set",13.77446904,3.60179,4.601337947,0.03278]
["LC50","Geraniol","CC(=CCC\\C(=C\\CO)\\C)C",3.7,1,"Rainbow Trout","training set",11.77446904,2.52378,6.708227041,0.03914]
["LC50","Oxamyl","CNC(=O)O\\N=C(/SC)\\C(=O)N(C)C",3.7,1,"Rainbow Trout","training set",23.53110105,-0.14522,-0.410619069,0.0446]
["LC50","Flufenpyr-ethyl","CCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl",3.7,1,"Rainbow Trout","training set",44.53896321,4.82016,-1.453782357,0]
["LC50","4-Nitrophenol","Oc1ccc(cc1)[N+](=O)[O-]",3.8,1,"Rainbow Trout","training set",12.68338741,1.72129,5.05962963,0.06091]
["LC50","Hexaconazole","CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl",3.8,1,"Rainbow Trout","training set",37.28030976,3.3218,13.57515332,0.027]
["LC50","3-Methylphenol","Cc1cccc(O)c1",3.88,1,"Rainbow Trout","training set",8.774469036,1.79081,8.576111111,0.05509]
["LC50","Metolachlor","CCc1cccc(C)c1N(C(C)COC)C(=O)CCl",3.9,1,"Rainbow Trout","training set",28.62186828,3.69941,9.934618108,0]
["LC50","Butafenacil","CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C",3.9,1,"Rainbow Trout","training set",49.58585714,3.66997,3.850676216,0]
["LC50","Tetraconazole","FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl",3.91,1,"Rainbow Trout","training set",46.28848631,4.2432,11.77714346,0]
["LC50","Nicotine","CN1CCC[C@H]1c2cccnc2",4,1,"Rainbow Trout","training set",12.7199606,1.5072,9.350778534,0]
["LC50","Azadirachtin","COC(=O)[C@@]1(O)OC[C@@]23[C@H](C[C@@H](OC(=O)C)[C@]4(CO[C@@H]([C@@H](O)[C@](C)([C@H]12)[C@]56O[C@@]5(C)[C@H]7C[C@@H]6O[C@@H]8OC=C[C@]78O)[C@H]34)C(=O)OC)OC(=O)\\C(=C\\C)\\C",4,1,"Rainbow Trout","training set",63.39150457,-3.48362,0,0]
["LC50","Hexythiazox","C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3",4,1,"Rainbow Trout","training set",39.10960162,4.23759,11.3649233,0.02262]
["LC50","butamifos","CCOP(=S)(NC(C)CC)Oc1cc(C)ccc1[N+](=O)[O-]",4.1,1,"Rainbow Trout","training set",36.59600358,3.38041,6.269210505,0.0267]
["LC50","Triadimefon","CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2",4.1,1,"Rainbow Trout","training set",30.34182888,3.97778,12.60192066,0]
["LC50","Lithium perfluorooctane sulfonate","[O-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",4.2,1,"Rainbow Trout","training set",62.98591051,4.8123,0,0]
["LC50","Tributyl phosphate","CCCCOP(=O)(OCCCC)OCCCC",4.2,1,"Rainbow Trout","training set",25.74828994,3.5646,0,0]
["LC50","Methoxyfenozide","COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C",4.2,1,"Rainbow Trout","training set",30.04336771,3.38806,14.72819147,0.01839]
["LC50","Mefenpyr-diethyl","CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C1)C(=O)OCC",4.2,1,"Rainbow Trout","training set",43.24373656,4.20538,8.956587362,0]
["LC50","Iprodione","CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2",4.2,1,"Rainbow Trout","training set",39.82924783,3.00508,7.253755686,0.02873]
["LC50","Sodium dedecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)[O-]",4.2,1,"Rainbow Trout","training set",26.22562918,3.6979,0,0]
["LC50","Myclobutanil","CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2",4.2,1,"Rainbow Trout","training set",29.15287111,3.64949,16.68408429,0]
["LC50","Fluridone","CN1C=C(C(=O)C(=C1)c2cccc(c2)C(F)(F)F)c3ccccc3",4.2,1,"Rainbow Trout","training set",29.64058175,4.12927,17.71571244,0]
["LC50","MCPA-sodium","Cc1cc(Cl)ccc1OCCCC(=O)[O-]",4.3,1,"Rainbow Trout","training set",25.03635701,2.06631,8.391068008,0]
["LC50","Formetanate hydrochloride","CNC(=O)Oc1cccc(c1)\\N=C\\N(C)C",4.4,1,"Rainbow Trout","training set",18.62887897,1.62267,9.38125769,0.03358]
["LC50","Tebuconazole","CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2",4.4,1,"Rainbow Trout","training set",30.56735985,3.3415,14.58749998,0.02392]
["LC50","Tepraloxydim","CCC(=NOC\\C=C\\Cl)C1=C(O)CC(CC1=O)C2CCOCC2",4.45,1,"Rainbow Trout","training set",34.17080635,3.82557,5.071356528,0.02419]
["LC50","Atrazine","CCNc1nc(Cl)nc(NC(C)C)n1",4.5,1,"Rainbow Trout","training set",23.51285141,2.58748,2.22287037,0.07398]
["LC50","Cycloate","CCSC(=O)N(CC)C1CCCCC1",4.5,1,"Rainbow Trout","training set",21.26220238,2.94719,0.575833333,0]
["LC50","2-methoxy-3,5,6-trichloropyridine","COC1NC(Cl)C(Cl)CC1Cl",4.6,1,"Rainbow Trout","training set",35.27329906,1.7319,0,0.05776]
["LC50","Polyethylene glycol nonylphenyl ether","CCCCCCCCCc1ccccc1OCCO",4.7,1,"Rainbow Trout","training set",20.54893807,4.85159,10.36701091,0.02404]
["LC50","dichlormate","CNC(=O)OCc1cccc(Cl)c1Cl",4.9,1,"Rainbow Trout","training set",31.33481819,2.10789,9.873226455,0.0424]
["LC50","Dichlobenil","Clc1cccc(Cl)c1C#N",4.93,1,"Rainbow Trout","training set",25.78588012,2.93129,11.8665192,0]
["LC50","Tetrachloroethylene","ClC(=C(Cl)Cl)Cl",4.99,1,"Rainbow Trout","training set",36.85179963,2.99439,3.796982167,0]
["LC50","Benzenesulfonic acid, C10-13-alkyl derivs., sodium salts","CCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-]",5,1,"Rainbow Trout","training set",29.45116015,5.34879,7.816502789,0]
["LC50","Dimethametryn","CCNc1nc(NC(C)C(C)C)nc(SC)n1",5,1,"Rainbow Trout","training set",24.92765454,3.69727,2.445566893,0.05614]
["LC50","Phenol","Oc1ccccc1",5.02,1,"Rainbow Trout","training set",7.774469036,1.76279,9.034444444,0.06369]
["LC50","Erbon","CC(Cl)(Cl)C(=O)OCCOc1cc(Cl)c(Cl)cc1Cl",5.2,1,"Rainbow Trout","training set",59.88815665,5.49728,9.850272626,0]
["LC50","Benzene","c1ccccc1",5.3,1,"Rainbow Trout","training set",6,1.6866,12,0]
["LC50","Tebufenozide","CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C",5.38,1,"Rainbow Trout","training set",28.26889867,3.85913,16.93964666,0.01814]
["LC50","2,4-D-3-butoxypropyl ester","CCCCOCCCOC(=O)COc1ccc(Cl)cc1Cl",5.4,1,"Rainbow Trout","training set",39.52377596,4.85688,9.289508126,0]
["LC50","Flutolanil","CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1",5.4,1,"Rainbow Trout","training set",29.41505079,5.02699,9.866082808,0.02623]
["LC50","N-Butyl-1-butanamine","CCCCNCCCC",5.5,1,"Rainbow Trout","training set",9.359980301,2.1762,0,0.04444]
["LC50","1-Decanol","CCCCCCCCCCO",5.6,1,"Rainbow Trout","training set",11.77446904,3.1194,0,0.03914]
["LC50","[1S-(1 alpha, 2 alpha, 5 alpha)]-2,6,6-Trimethylbicyclo[3.1.1]heptane","CC1CCC2CC1C2(C)C",5.7,1,"Rainbow Trout","training set",10,3.0786,0,0]
["LC50","N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide","COc1ncc(F)c2nc(nn12)S(=O)(=O)Nc3c(F)cccc3F",5.72,1,"Rainbow Trout","training set",38.75719407,3.27536,-1.710081514,0.02918]
["LC50","Toluene","Cc1ccccc1",5.8,1,"Rainbow Trout","training set",7,1.71462,11.58333333,0]
["LC50","MCPA-isooctyl","CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1C",5.8,1,"Rainbow Trout","training set",31.03635701,5.29581,9.006235531,0]
["LC50","piperophos","CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C",6,1,"Rainbow Trout","training set",41.58930729,4.10279,0.425534717,0]
["LC50","Methyleugenol","COc1ccc(CC=C)cc1OC",6,1,"Rainbow Trout","training set",14.54893807,2.85928,14.10554556,0]
["LC50","DIMETHOATE","CNC(=O)CSP(=S)(OC)OC",6.2,1,"Rainbow Trout","training set",32.58930729,0.88739,0.177111626,0.05021]
["LC50","Dimethomorph","COc1ccc(cc1OC)\\C(=C\\C(=O)N2CCOCC2)\\c3ccc(Cl)cc3",6.2,1,"Rainbow Trout","training set",38.17080635,3.69888,21.25997692,0]
["LC50","Dicrotophos","COP(=O)(OC)OC(=CC(=O)N(C)C)C",6.3,1,"Rainbow Trout","training set",24.88273928,0.57598,1.199944798,0]
["LC50","Dimethenamid-P","COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C",6.3,1,"Rainbow Trout","training set",32.74962132,2.73883,6.714171811,0]
["LC50","RDX (Cyclonite)","[O-][N+](=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-]",6.4,1,"Rainbow Trout","training set",21.80669602,-2.0694,0,0]
["LC50","Fatty alcohols","CCCCCCCCO",6.5,1,"Rainbow Trout","training set",9.774469036,2.3392,0,0.04852]
["LC50","Chlorthal-dimethyl","COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl",6.6,1,"Rainbow Trout","training set",51.94967577,3.84179,5.248042503,0]
["LC50","alpha-Terpineol","CC1=CCC(CC1)C(C)(C)O",6.6,1,"Rainbow Trout","training set",11.77446904,2.42989,3.733402778,0.03914]
["LC50","Fenson","Clc1ccc(OS(=O)(=O)c2ccccc2)cc1",6.6,1,"Rainbow Trout","training set",33.16411005,4.12238,17.51634403,0]
["LC50","2-(4,5-Dihydro-4-methyl-4-(1-methylethyl)-5-oxo-1H-imidazol-2-yl)-3-pyridinecarboxylic acid with 2-propanamine (1:1)","CC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O",6.7,1,"Rainbow Trout","training set",22.40334801,1.03929,3.538707483,0.05564]
["LC50","Sulcofuron-sodium","[O-]S(=O)(=O)c1cc(Cl)ccc1Oc2ccc(Cl)cc2NC(=O)Nc3ccc(Cl)c(Cl)c3",6.8,1,"Rainbow Trout","training set",72.57185845,8.25336,21.18878981,0.03918]
["LC50","Cyclohexane, 1,2-dimethyl-, (1R,2S)-rel-","C[P+]1CCCC[P+](C)(C)C1",7,1,"Rainbow Trout","training set",21.3008276,4.07658,0,0]
["LC50","Nitrofen (technical grade)","[O-][N+](=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1",7,1,"Rainbow Trout","training set",36.10928722,5.61558,16.54030817,0]
["LC50","Polyethylene glycol mono(1,1,3,3-tetramethylbutyl)phenyl ether","CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1",7.2,1,"Rainbow Trout","training set",19.54893807,4.27229,10.35644038,0.02554]
["LC50","Benzidine","Nc1ccc(cc1)c2ccc(N)cc2",7.4,1,"Rainbow Trout","training set",14.7199606,3.67469,19.44893634,0.10159]
["LC50","Pebulate","CCCCN(CC)C(=O)SCCC",7.4,1,"Rainbow Trout","training set",20.26220238,2.80469,0.544259259,0]
["LC50","CRESOL, PARA-","Cc1ccc(O)cc1",7.46166,1,"Rainbow Trout","training set",8.774469036,1.79081,8.591111111,0.05509]
["LC50","Pyridaphenthion","CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)c2ccccc2",7.5,1,"Rainbow Trout","training set",37.59600358,3.57477,13.18266527,0]
["LC50","Triclopyr","OC(=O)COc1nc(Cl)c(Cl)cc1Cl",7.5,1,"Rainbow Trout","training set",39.82223713,3.23988,5.258404457,0.04932]
["LC50","1,2-Dimethylbenzene","Cc1ccccc1C",7.6,1,"Rainbow Trout","training set",8,1.74264,11.09259259,0]
["LC50","Flutriafol","OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F",7.8,1,"Rainbow Trout","training set",26.85849822,1.57969,13.48601106,0.02568]
["LC50","2-Ethylhexyl (2R)-2-(2,4-dichlorophenoxy)propanoate","CCCCC(CC)COC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl",7.9,1,"Rainbow Trout","training set",39.74930692,6.25498,9.480289705,0]
["LC50","Methoprotryne","COCCCNc1nc(NC(C)C)nc(SC)n1",8,1,"Rainbow Trout","training set",26.70212358,3.07777,2.36998714,0.05685]
["LC50","Siduron","CC1CCCCC1NC(=O)Nc2ccccc2",8.1,1,"Rainbow Trout","training set",18.49442964,3.58488,10.30647935,0.05181]
["LC50","isoprothiolane","CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C",8.1,1,"Rainbow Trout","training set",33.35338222,2.74128,0.732170782,0]
["LC50","Thiophanate methyl","COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",8.3,1,"Rainbow Trout","training set",38.79330342,1.99028,9.387328069,0.0979]
["LC50","Chlorimuron-ethyl","CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(Cl)cc(OC)n2",8.4,1,"Rainbow Trout","training set",46.92743836,2.75137,5.920766505,0.04586]
["LC50","Halofenozide","CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2",8.6,1,"Rainbow Trout","training set",32.98184858,3.89409,18.22730079,0.02214]
["LC50","Cyanazine","CCNc1nc(Cl)nc(NC(C)(C)C#N)n1",9,1,"Rainbow Trout","training set",25.87283172,2.74237,3.932354655,0.06587]
["LC50","2,4-DIMETHYLPHENOL","Cc1ccc(O)c(C)c1",9.2,1,"Rainbow Trout","training set",9.774469036,1.87354,8.058703704,0.04852]
["LC50","Forchlorfenuron","Clc1cc(NC(=O)Nc2ccccc2)ccn1",9.2,1,"Rainbow Trout","training set",26.56735985,4.17717,17.00818224,0.05853]
["LC50","Napropamide","CCN(CC)C(=O)C(C)Oc1cccc2ccccc12",9.4,1,"Rainbow Trout","training set",21.90891837,4.21018,16.87636674,0]
["LC50","Glutaraldehyde","O=CCCCC=O",9.5,1,"Rainbow Trout","training set",8.548938071,0.78839,1.645833333,0]
["LC50","Trimedlure","CC1CC(Cl)CCC1C(=O)OC(C)(C)C",9.6,1,"Rainbow Trout","training set",24.26188798,3.60559,0.019934842,0]
["LC50","3-Chloro-4-methylaniline hydrochloride","Cc1ccc(N)cc1Cl",9.7,1,"Rainbow Trout","training set",17.07293021,3.05851,9.750096022,0.09466]
["LC50","4-Chloropyridine 1-oxide","[O-][n+]1ccc(Cl)cc1",10,1,"Rainbow Trout","training set",16.84739924,0.9734,8.00383059,0]
["LC50","Mecoprop","CC(Oc1ccc(Cl)cc1C)C(=O)O",10,1,"Rainbow Trout","training set",24.03635701,3.00931,7.85464235,0.04088]
["LC50","Simazine","CCNc1nc(Cl)nc(NCC)n1",10,1,"Rainbow Trout","training set",22.51285141,2.19898,2.23037037,0.08088]
["LC50","Thuringiensin","Nc1ncnc2c1ncn2[C@@H]3O[C@H](CO[C@H]4[C@H](O)[C@@H](O)[C@@H](OC(C(O)C(OP(=O)(O)O)C(O)C(=O)O)C(=O)O)O[C@@H]4CO)[C@@H](O)[C@H]3O",10,1,"Rainbow Trout","training set",69.16522698,-5.63612,-1.480217147,0.16212]
["LC50","Methanone, [4-(dodecyloxy)-2-hydroxyphenyl]phenyl-","CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1",10,1,"Rainbow Trout","training set",30.32340711,6.89129,15.17726601,0.01663]
["LC50","Merphos","CCCCSP(SCCCC)SCCCC",10,1,"Rainbow Trout","training set",40.03367292,6.8132,0,0]
["LC50","Chloramben","Nc1cc(Cl)cc(C(=O)O)c1Cl",10,1,"Rainbow Trout","training set",29.33481819,2.24219,5.680500686,0.13508]
["LC50","4-Chloropyridine hydrochloride","Clc1ccncc1",10,1,"Rainbow Trout","training set",15.07293021,1.735,9.168552812,0]
["LC50","Pronamide","CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C",10.6,0,"Rainbow Trout","training set",32.56034915,3.18298,17.20222113,0.03286]
["LC50","Aniline","Nc1ccccc1",10.6,0,"Rainbow Trout","training set",7.359980301,2.37709,10.30888889,0.10159]
["LC50","Isolane","CC(C)n1nc(C)cc1OC(=O)N(C)C",10.7,0,"Rainbow Trout","training set",17.62887897,2.51629,2.684959373,0]
["LC50","Bicyclo[2.2.1]heptane-2-carbonitrile, 5-chloro-6-[[[(methylamino)carbonyl]oxy]imino]-, (1R,2S,4S,5S)-rel-","CNC(=O)O\\N=C/1\\[C@@H](Cl)[C@H]2C[C@@H](C#N)[C@@H]1C2",11,0,"Rainbow Trout","training set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Triforine","ClC(Cl)(Cl)C(NC=O)N1CCN(CC1)C(NC=O)C(Cl)(Cl)Cl",11,0,"Rainbow Trout","training set",71.26655872,1.72249,1.768111545,0.06079]
["LC50","Chlorfenac","OC(=O)Cc1c(Cl)ccc(Cl)c1Cl",11,0,"Rainbow Trout","training set",37.68778779,3.50779,8.817135858,0.0483]
["LC50","p-Chloroaniline","Nc1ccc(Cl)cc1",11,0,"Rainbow Trout","training set",16.07293021,3.03049,10.28250343,0.10714]
["LC50","Cyclanilide","OC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl",11,0,"Rainbow Trout","training set",35.10928722,3.63068,7.856528143,0.06732]
["LC50","Tetrasul","Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1",11,0,"Rainbow Trout","training set",53.97955267,5.88449,24.80352176,0]
["LC50","S-Metolachlor","CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl",11.9,0,"Rainbow Trout","training set",28.62186828,3.69941,9.934618108,0]
["LC50","Diethyl Phthalate","CCOC(=O)c1ccccc1C(=O)OCC",12,0,"Rainbow Trout","training set",19.09787614,2.00839,5.903932351,0]
["LC50","Prometon","COc1nc(NC(C)C)nc(NC(C)C)n1",12,0,"Rainbow Trout","training set",18.57437054,2.33118,1.343796296,0.06366]
["LC50","Fluroxypyr-meptyl","CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl",12,0,"Rainbow Trout","training set",42.97131166,5.12528,0.69740883,0.05143]
["LC50","Glufosinate-ammonium","CP(=O)(O)CCC(N)C(=O)[O-]",12.27,0,"Rainbow Trout","training set",20.10827024,-1.35552,-1.370570988,0.14935]
["LC50","Cyanic acid, potassium salt","[O-]C#N",12.5,0,"Rainbow Trout","training set",4.134449337,-1.10601,0.5,0]
["LC50","Sulfometuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2",12.5,0,"Rainbow Trout","training set",36.44001942,2.26992,6.355192835,0.04652]
["LC50","2-Methylquinoline, Sulfate (1:1)","Cc1ccc2ccccc2n1",12.8,0,"Rainbow Trout","training set",11.3599803,2.66801,15.61796296,0]
["LC50","Primisulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2",13,0,"Rainbow Trout","training set",49.99713405,2.90207,-0.555051984,0.0471]
["LC50","Tranid","CNC(=O)O\\N=C\\1/[C@@H](Cl)[C@@H]2C[C@H](C#N)[C@H]1C2",13,0,"Rainbow Trout","training set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Chlordimeform","CN(C)C=Nc1ccc(Cl)cc1C",13.2,0,"Rainbow Trout","training set",21.43291051,2.16121,12.05410049,0]
["LC50","Ethyl 1-naphthaleneacetate","CCOC(=O)Cc1cccc2ccccc12",14,0,"Rainbow Trout","training set",17.54893807,3.17929,17.17994268,0]
["LC50","Terbumeton","CCNc1nc(NC(C)(C)C)nc(OC)n1",14,0,"Rainbow Trout","training set",18.57437054,2.33278,1.32787037,0.06366]
["LC50","Methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate","COC(=O)c1nc(nc(N)c1Cl)C2CC2",14,0,"Rainbow Trout","training set",25.34182888,2.15497,1.827395405,0.07387]
["LC50","Triadimenol","CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2",14,0,"Rainbow Trout","training set",30.34182888,3.53569,12.97070483,0.02719]
["LC50","2-(2,4,5-Trichlorophenoxy)propionic acid","CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O",14.8,0,"Rainbow Trout","training set",40.46225683,4.23338,8.11799234,0.04315]
["LC50","Paraquat dichloride","C[n+]1ccc(cc1)c2cc[n+](C)cc2",15,0,"Rainbow Trout","training set",14.7199606,3.45158,19.21981481,0]
["LC50","Chloroform","ClC(Cl)Cl",15.1,0,"Rainbow Trout","training set",27.13884972,1.9864,0,0]
["LC50","Flurprimidol","CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c2cncnc2",15.82,0,"Rainbow Trout","training set",28.77503109,3.19409,9.986413255,0.02861]
["LC50","Dicyclopentadiene","C1C=CC2C3CC(C=C3)C12",15.9,0,"Rainbow Trout","training set",10,2.23698,9.695092593,0]
["LC50","4-(4-(Acetyloxy)phenyl)-2-butanone","CC(=O)CCc1ccc(OC(=O)C)cc1",16,0,"Rainbow Trout","training set",17.32340711,2.86818,8.649645692,0]
["LC50","Warfarin","CC(=O)CC(C1=C(O)c2ccccc2OC1=O)c3ccccc3",16,0,"Rainbow Trout","training set",26.09787614,4.18957,16.91977686,0.02222]
["LC50","Spiroxamine","CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1",17,0,"Rainbow Trout","training set",22.90891837,4.0663,0,0]
["LC50","Acifluorfen sodium","[O-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",17,0,"Rainbow Trout","training set",40.4514078,3.40988,2.38436104,0]
["LC50","Dimethylamine","CNC",17,0,"Rainbow Trout","training set",3.359980301,-0.1644,0,0.13333]
["LC50","2,4,5-T, Isooctyl ester, 64%","CCCC(CC)CCOC(=O)COc1cc(Cl)c(Cl)cc1Cl",17,0,"Rainbow Trout","training set",47.46225683,6.51988,9.263376895,0]
["LC50","Citronella oil","CC(CCC=C(C)C)CC=O",17.3,0,"Rainbow Trout","training set",11.77446904,3.11798,4.594811036,0]
["LC50","Ethoxyquin","CCOc1ccc2NC(C)(C)C=C(C)c2c1",18,0,"Rainbow Trout","training set",17.13444934,4.79358,13.14827098,0.02782]
["LC50","Secbumeton","CCNc1nc(NC(C)CC)nc(OC)n1",18,0,"Rainbow Trout","training set",18.57437054,2.33278,1.383385299,0.06366]
["LC50","Carbonodithioic acid, O-pentyl ester, potassium salt","CCCCCOC(=S)[S-]",18,0,"Rainbow Trout","training set",22.02997511,2.025,1.426947279,0]
["LC50","Metalaxyl","COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C",18.4,0,"Rainbow Trout","training set",23.45785644,2.09923,7.552943122,0]
["LC50","Decane, 1-bromo-","CCCCCCCCCCBr",18.7,0,"Rainbow Trout","training set",54.25809079,4.522,0,0]
["LC50","Thidiazuron","O=C(Nc1ccccc1)Nc2cnns2",19,0,"Rainbow Trout","training set",23.34214328,2.98027,12.39605183,0.06771]
["LC50","Clomazone","CC1(C)CON(Cc2ccccc2Cl)C1=O",19,0,"Rainbow Trout","training set",25.62186828,2.53439,10.86087117,0]
["LC50","Clethodim","CCSC(C)CC1CC(=C(C(=NOC\\C=C\\Cl)CC)C(=O)C1)O",19,0,"Rainbow Trout","training set",39.52409035,4.93067,5.209611411,0.02328]
["LC50","Cyproconazole","CC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3",19,0,"Rainbow Trout","training set",29.56735985,2.5243,13.96259074,0.02536]
["LC50","Oxycarboxin","CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1",19.9,0,"Rainbow Trout","training set",27.58560948,3.14257,8.809305254,0.03197]
["LC50","Carbamazepine","NC(=O)N1c2ccccc2C=Cc3ccccc13",19.9,0,"Rainbow Trout","training set",19.49442964,3.22067,22.50854497,0.0487]
["LC50","Bronopol","OCC(Br)(CO)[N+](=O)[O-]",20,0,"Rainbow Trout","training set",55.71594723,-0.8021,0,0.14411]
["LC50","Bis(2-ethylhexyl) phosphate","CCCCC(CC)COP(=O)(O)OCC(CC)CCCC",20,0,"Rainbow Trout","training set",29.74828994,4.5728,0,0.02439]
["LC50","N-(3-Chloroallyl)hexaminium chloride","Cl\\C=C\\C[N+]12CN3CN(CN(C3)C1)C2",20.5,0,"Rainbow Trout","training set",23.15287111,0.17369,4.729672602,0]
["LC50","Decanamide, N,N-dimethyl-","CCCCCCCCCC(=O)N(C)C",21,0,"Rainbow Trout","training set",15.13444934,3.44919,0.262553881,0]
["LC50","Methyl esters of fatty acids (100% C8 - C12)","CCCCCCCC(=O)OC",21,0,"Rainbow Trout","training set",12.54893807,2.75379,-0.081945862,0]
["LC50","N-Benzyladenine","C(Nc1[nH]cnc2ncnc12)c3ccccc3",21.4,0,"Rainbow Trout","training set",18.79990151,1.95398,16.78884062,0.05449]
["LC50","Methyl 2-aminobenzoate","COC(=O)c1ccccc1N",22.9,0,"Rainbow Trout","training set",12.90891837,1.02379,7.245462963,0.08858]
["LC50","Sulprofos","CCCSP(=S)(OCC)Oc1ccc(SC)cc1",23,0,"Rainbow Trout","training set",43.58261099,5.36289,11.70616595,0]
["LC50","1,3,5-Triethylhexahydro-s-triazine","CCN1CN(CC)CN(CC)C1",23.3,0,"Rainbow Trout","training set",13.0799409,0.8382,0,0]
["LC50","Docusate sodium","CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]",24,0,"Rainbow Trout","training set",39.54903629,4.35719,-1.930201787,0]
["LC50","Nitrobenzene","[O-][N+](=O)c1ccccc1",24.252670000000002,0,"Rainbow Trout","training set",10.90891837,2.01569,8.07037037,0]
["LC50","Debacarb","CCOCCOCCOC(=O)Nc1nc2ccccc2[nH]1",25,0,"Rainbow Trout","training set",25.17781705,2.28587,8.937241352,0.05245]
["LC50","Diethylamine","CCNCC",25,0,"Rainbow Trout","training set",5.359980301,0.6158,0,0.08]
["LC50","Versatic 10","CCCCCCCCCC(=O)O",26,0,"Rainbow Trout","training set",13.54893807,3.44559,-0.663372045,0.0406]
["LC50","Paclobutrazol","CC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n2cncn2",27.8,0,"Rainbow Trout","training set",29.56735985,3.1223,14.45014928,0.02536]
["LC50","tert-Butylamine","CC(C)(C)N",28,0,"Rainbow Trout","training set",5.359980301,0.7436,0,0.13714]
["LC50","Dicamba","COc1c(Cl)ccc(Cl)c1C(=O)O",28,0,"Rainbow Trout","training set",30.74930692,2.66859,5.841287723,0.04874]
["LC50","1-Naphthaleneacetic acid","OC(=O)Cc1cccc2ccccc12",28,0,"Rainbow Trout","training set",15.54893807,2.70079,15.7432157,0.03397]
["LC50","4-Methoxyphenol","COc1ccc(O)cc1",28.5522,0,"Rainbow Trout","training set",10.54893807,1.77139,7.588981481,0.05704]
["LC50","Linalool","CC(=CCCC(C)(O)C=C)C",28.8,0,"Rainbow Trout","training set",11.77446904,2.52218,8.567708333,0.03914]
["LC50","Pirimicarb","CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C",29,0,"Rainbow Trout","training set",19.98885928,1.67762,1.94585034,0]
["LC50","1-iodohexadecane","CCCCCCCCCCCCCCCCI",30,0,"Rainbow Trout","training set",127.6386626,6.9027,0,0]
["LC50","Thiacloprid","Clc1ccc(CN2CCSC2=NC#N)cn1",30.2,0,"Rainbow Trout","training set",31.28062415,1.74528,11.66629405,0]
["LC50","HMX (Octogen)","[O-][N+](=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",32,0,"Rainbow Trout","training set",29.07559469,-2.7592,0,0]
["LC50","Acequinocyl","CCCCCCCCCCCCC1=C(OC(=O)C)C(=O)c2ccccc2C1=O",33,0,"Rainbow Trout","training set",31.09787614,6.35388,6.59165383,0]
["LC50","Chlorotoluron","CN(C)C(=O)Nc1ccc(C)c(Cl)c1",35,0,"Rainbow Trout","training set",23.20737955,2.6596,9.458837554,0.03739]
["LC50","2-Chloroethanol","OCCCl",35.6,0,"Rainbow Trout","training set",12.48741894,0.2175,0,0.15262]
["LC50","Bromacil","CCC(C)N1C(=O)NC(=C(Br)C1=O)C",36,0,"Rainbow Trout","training set",59.52698946,1.48728,1.254488431,0.0381]
["LC50","N-Methylpyrrolidine","CN1CCCC1",36.5,0,"Rainbow Trout","training set",6.359980301,0.712,0,0]
["LC50","Diisopropylamine","CC(C)NC(C)C",37,0,"Rainbow Trout","training set",7.359980301,1.3928,0,0.05714]
["LC50","Dimethoxane","CC1CC(OC(=O)C)OC(C)O1",37,0,"Rainbow Trout","training set",15.09787614,1.28089,-0.318240741,0]
["LC50","1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol","OCCN1CN(CCO)CN(CCO)C1",42,0,"Rainbow Trout","training set",18.40334801,-2.2446,0,0.10556]
["LC50","Aldoxycarb","CNC(=O)O\\N=C\\C(C)(C)S(=O)(=O)C",42,0,"Rainbow Trout","training set",23.94558978,0.97988,0.404481397,0.04635]
["LC50","Metribuzin","CSC1=NN=C(C(=O)N1N)C(C)(C)C",42,0,"Rainbow Trout","training set",22.34214328,0.95498,0.94337963,0.07351]
["LC50","Cyclohexylamine","NC1CCCCC1",44,0,"Rainbow Trout","training set",7.359980301,1.2778,0,0.10159]
["LC50","2-Amino-4,6-dinitrophenol","Nc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",46.2,0,"Rainbow Trout","training set",18.95228608,1.44128,-0.982592593,0.13403]
["LC50","Terbacil","CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C",46.2,0,"Rainbow Trout","training set",23.98184858,1.33118,1.019764232,0.04104]
["LC50","Endothall","OC(=O)C1C2CCC(O2)C1C(=O)O",49,0,"Rainbow Trout","training set",16.87234518,0.18309,-2.111851852,0.09265]
["LC50","Crufomate","CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C",49,0,"Rainbow Trout","training set",34.04675112,3.14919,9.173427081,0.03037]
["LC50","Acephate","COP(=O)(NC(=O)C)SC",50,0,"Rainbow Trout","training set",24.46155425,0.49389,-0.218710562,0.06152]
["LC50","Diflubenzuron","Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2",50,0,"Rainbow Trout","training set",33.98593686,3.77818,6.902124412,0.05651]
["LC50","Propionic acid","CCC(=O)O",51,0,"Rainbow Trout","training set",6.548938071,0.71489,-0.74537037,0.11778]
["LC50","Sodium fluoroacetate","[O-]C(=O)CF",54,0,"Rainbow Trout","training set",8.05098221,-1.06031,-1.662037037,0]
["LC50","Dimethyl phthalate","COC(=O)c1ccccc1C(=O)OC",56,0,"Rainbow Trout","training set",17.09787614,1.22819,5.647037037,0]
["LC50","Potassium 2-(2,4-dichlorophenoxy)propanoate","CC(Oc1ccc(Cl)cc1Cl)C(=O)[O-]",57,0,"Rainbow Trout","training set",31.74930692,2.24528,7.887768924,0]
["LC50","Formulated fenaminosulf","CN(C)c1ccc(cc1)N=NS(=O)(=O)[O-]",60,0,"Rainbow Trout","training set",24.53110105,1.81039,8.022914725,0]
["LC50","2-((Hydroxymethyl)amino)ethanol","OCCNCO",60.3,0,"Rainbow Trout","training set",7.908918372,-1.4819,0,0.24074]
["LC50","Eugenol","COc1cc(CC=C)ccc1O",60.8,0,"Rainbow Trout","training set",13.54893807,2.42608,12.47719104,0.0406]
["LC50","flubendiamide","Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(C(F)(F)F)C(F)(F)F",65.1,0,"Rainbow Trout","training set",169.0985613,6.77681,2.444259101,0.03538]
["LC50","Trinexapac-ethyl","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1",65.7,0,"Rainbow Trout","training set",21.87234518,1.47988,-1.544513705,0.03226]
["LC50","imazosulfuron","COC1CC(NC(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)N1)OC",69,0,"Rainbow Trout","training set",46.87292993,0.30417,7.230002494,0.08595]
["LC50","Carbonodithioic acid, O-(2-methylpropyl) ester, sodium salt","CC(C)COC(=S)[S-]",70,0,"Rainbow Trout","training set",21.02997511,1.4908,1.406203704,0]
["LC50","N,N-Diethyl-3-methyl-benzamide","CCN(CC)C(=O)c1cccc(C)c1",71.25,0,"Rainbow Trout","training set",15.13444934,2.16501,9.759024943,0]
["LC50","2,4-Pentanedione","CC(=O)CC(=O)C",71.6,0,"Rainbow Trout","training set",8.548938071,0.78839,-0.125,0]
["LC50","Codlelure","C\\C=C\\C=C\\CCCCCCCO",72,0,"Rainbow Trout","training set",13.77446904,3.30398,8.419915398,0.03278]
["LC50","N-methylneodecanamide","CCC(C)(CCC(C)C)C(=O)NC",72,0,"Rainbow Trout","training set",14.13444934,2.81879,0.176527778,0.03498]
["LC50","4-Chlorophenylurea","NC(=O)Nc1ccc(Cl)cc1",72,0,"Rainbow Trout","training set",20.20737955,2.02868,9.202036057,0.12959]
["LC50","Lufenuron","FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",73.1,0,"Rainbow Trout","training set",62.48562064,6.30358,-1.912341384,0.04814]
["LC50","Disodium cyanodithioimidocarbonate","[S-]C(=NC#N)[S-]",74,0,"Rainbow Trout","training set",18.97546668,-0.11882,2.898148148,0]
["LC50","2-Octanol","CCCCCCC(C)O",75,0,"Rainbow Trout","training set",9.774469036,2.3376,0,0.04852]
["LC50","Cumylphenyl diphenyl phosphate","CC(C)c1cc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc(c1)c4ccccc4",75,0,"Rainbow Trout","training set",40.74828994,8.39197,38.4926692,0]
["LC50","2-Ethyl-1-hexanol","CCCCC(CC)CO",75,0,"Rainbow Trout","training set",9.774469036,2.1951,0,0.04852]
["LC50","Naptalam","OC(=O)c1ccccc1C(=O)Nc2cccc3ccccc23",76.1,0,"Rainbow Trout","training set",24.68338741,4.35878,20.58044635,0.04356]
["LC50","Propoxycarbazone-sodium","CCCOC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C",77.2,0,"Rainbow Trout","training set",39.98895749,2.23247,1.335672872,0]
["LC50","Limonene","CC(=C)C1CCC(=CC1)C",80,0,"Rainbow Trout","training set",10,3.16128,9.228556311,0]
["LC50","6-Chloro-2-picolinic acid","OC(=O)c1cccc(Cl)n1",82,0,"Rainbow Trout","training set",19.62186828,1.40159,5.103473937,0.06017]
["LC50","Quinclorac","OC(=O)c1c(Cl)ccc2cc(Cl)cnc12",83.5,0,"Rainbow Trout","training set",32.33481819,3.20819,10.8978295,0.03877]
["LC50","Cloransulam-methyl","CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC",86,0,"Rainbow Trout","training set",49.01499377,3.19556,4.464373439,0.02352]
["LC50","Cyromazine","Nc1nc(N)nc(NC2CC2)n1",87.9,0,"Rainbow Trout","training set",14.15988181,0.82587,0.790555556,0.17647]
["LC50","Iodosulfuron-methyl-sodium","COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc2nc(C)nc(OC)n2",88.1,0,"Rainbow Trout","training set",150.2131313,3.17098,2.936986948,0.02305]
["LC50","2-Methyl-4-chlorophenoxyacetic acid","Cc1cc(Cl)ccc1OCC(=O)O",89,0,"Rainbow Trout","training set",23.03635701,2.62081,7.833667293,0.04498]
["LC50","Indole-3-butyric acid","OC(=O)CCCc1c[nH]c2ccccc12",90.5,0,"Rainbow Trout","training set",16.90891837,2.73238,12.81361371,0.06222]
["LC50","Nonanoic acid","CCCCCCCCC(=O)O",91,0,"Rainbow Trout","training set",12.54893807,3.05549,-0.666211551,0.04495]
["LC50","Mesosulfuron-methyl","COC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",91.5,0,"Rainbow Trout","training set",54.0256289,1.50697,2.27239219,0.05715]
["LC50","Topramezone","Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O",94.6,0,"Rainbow Trout","training set",36.08003912,1.8548,5.649467776,0.02354]
["LC50","Amitrole","Nc1nc[nH]n1",95,0,"Rainbow Trout","training set",7.439921205,-0.68981,1.712962963,0.22222]
["LC50","Sulfosulfuron","CCS(=O)(=O)c1nc2ccccn2c1S(=O)(=O)NC(=O)Nc3nc(OC)cc(OC)n3",95,0,"Rainbow Trout","training set",50.83667113,3.04865,5.309190077,0.04047]
["LC50","4,4-Dimethyloxazolidine","CC1(C)COCN1",95.2,0,"Rainbow Trout","training set",8.134449337,0.3423,0,0.07083]
["LC50","Mepiquat chloride","C[N+]1(C)CCCCC1",96,0,"Rainbow Trout","training set",8.359980301,1.2467,0,0]
["LC50","Flucarbazone-sodium","COC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)C(=O)N1C",96.7,0,"Rainbow Trout","training set",42.72062087,2.56427,-0.937537722,0]
["LC50","Glycine, N,N-bis(carboxymethyl)-, trisodium salt","[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-]",98,0,"Rainbow Trout","training set",18.00679451,-7.30081,-4.701388889,0]
["LC50","Polyethylene glycol isooctdecyl ether","CC(C)CCCCCCCCCCCCCCCOCCO",98,0,"Rainbow Trout","training set",23.54893807,6.1127,0,0.02042]
["LC50","Dinotefuran","CN\\C(=N\\[N+](=O)[O-])\\NCC1CCOC1",99.5,0,"Rainbow Trout","training set",17.76332831,-0.19951,0.182314815,0.08482]
["LC50","Propamocarb hydrochloride","CCCOC(=O)NCCCN(C)C",100,0,"Rainbow Trout","training set",15.26889867,0.67229,-0.304994331,0.04139]
["LC50","Tris(1-aziridinyl)phosphine oxide","O=P(N1CC1)(N2CC2)N3CC3",100,0,"Rainbow Trout","training set",18.50482374,-1.3005,0,0]
["LC50","Fosamine ammonium","CCOP(=O)([O-])C(=O)N",100,0,"Rainbow Trout","training set",18.10827024,-1.72701,-1.303070988,0.13872]
["LC50","4-Methyl-2,6-dioctadecylphenol","CCCCCCCCCCCCCCCCCCc1cc(C)cc(CCCCCCCCCCCCCCCCCC)c1O",100,0,"Rainbow Trout","training set",44.77446904,15.39881,8.788870057,0.00928]
["LC50","Ethylene glycol monomethyl ether","COCCO",100,0,"Rainbow Trout","training set",6.548938071,-0.3749,0,0.11778]
["LC50","N-(5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)-3-pyridinesulfonamide","COc1cc(OC)n2nc(NS(=O)(=O)c3c(OC)nccc3C(F)(F)F)nc2n1",100,0,"Rainbow Trout","training set",45.66611244,3.00267,-0.75274786,0.02465]
["LC50","Chlormequat chloride","C[N+](C)(C)CCCl",100,0,"Rainbow Trout","training set",15.07293021,0.9314,0,0]
["LC50","2,6-difluorobenzoic acid","OC(=O)c1c(F)cccc1F",100,0,"Rainbow Trout","training set",15.55302635,1.63139,-1.723148148,0.06183]
["LC50","Resorcinol","Oc1cccc(O)c1",100,0,"Rainbow Trout","training set",9.548938071,1.46839,6.027222222,0.11833]
["LC50","Acetamiprid","CN(Cc1ccc(Cl)nc1)C(=NC#N)C",100,0,"Rainbow Trout","training set",24.15287111,1.69068,10.78928215,0]
["LC50","Bentazone-sodium","CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O",100,0,"Rainbow Trout","training set",25.17112075,1.72119,6.716884921,0]
["LC50","Thifensulfuron-methyl","COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",100,0,"Rainbow Trout","training set",43.7022218,1.65229,1.652842579,0.05077]
["LC50","Thiamethoxam","CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]",100,0,"Rainbow Trout","training set",35.96401156,0.61689,5.07399337,0]
["LC50","Triasulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1",100,0,"Rainbow Trout","training set",45.51294963,2.61328,5.79000428,0.04721]
["LC50","2-(4,5-Dihydro-4-methyl-4-isopropyl-5-oxo-1H-imidazol-2-yl)-5-methyl-3-pyridinecarboxylic acid monoammonium salt","CC(C)[C@@]1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)[O-]",100,0,"Rainbow Trout","training set",23.40334801,-0.26739,2.332895776,0.02738]
["LC50","Sodium (2,4-dichlorophenoxy)acetate","[O-]C(=O)COc1ccc(Cl)cc1Cl",100,0,"Rainbow Trout","training set",30.74930692,1.85678,7.866793868,0]
["LC50","2,4-D ACID","OC(=O)COc1ccc(Cl)cc1Cl",100,0,"Rainbow Trout","training set",30.74930692,3.19148,8.26879075,0.04874]
["LC50","(Z)-9-Tricosene","CCCCCCCCCCCCCC=CCCCCCCCC",100,0,"Rainbow Trout","training set",23,8.92049,4.85703971,0]
["LC50","Maleic hydrazide","O=C1NNC(=O)C=C1",100,0,"Rainbow Trout","training set",10.26889867,-1.13632,1.728425926,0.13833]
["LC50","Hymexazol","CC1=CC(=O)NO1",100,0,"Rainbow Trout","training set",8.908918372,-0.30052,1.821759259,0.08452]
["LC50","(Z)-4-Tridecen-1-yl acetate","CCCCCCCCC=CCCCOC(=O)C",100,0,"Rainbow Trout","training set",18.54893807,4.79658,4.281860355,0]
["LC50","7-dodecen-1-yl acetate","CCCCC=CCCCCCCOC(=O)C",100,0,"Rainbow Trout","training set",17.54893807,4.40648,4.419666337,0]
["LC50","Metronidazole","Cc1ncc([N+](=O)[O-])n1CCO",100,0,"Rainbow Trout","training set",15.40334801,1.0976,1.641342593,0.05321]
["LC50","Fluroxypyr","Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl",100,0,"Rainbow Trout","training set",34.97131166,2.30778,-0.316293969,0.12873]
["LC50","Aminopyralid","Nc1cc(Cl)nc(C(=O)O)c1Cl",100,0,"Rainbow Trout","training set",29.69479849,1.63719,3.051995885,0.14175]
["LC50","Foramsulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1",100.9,0,"Rainbow Trout","training set",44.70891809,2.06556,3.25805632,0.05816]
["LC50","Triazole Acetic Acid","[O-]C(=O)Cn1cncn1",101,0,"Rainbow Trout","training set",11.62887897,-1.73811,1.41587963,0]
["LC50","Penoxsulam","COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12",102,0,"Rainbow Trout","training set",51.31022042,4.24297,-0.912051942,0.02317]
["LC50","Clopyralid, monoethanolamine salt","OC(=O)c1nc(Cl)ccc1Cl",103.5,0,"Rainbow Trout","training set",28.33481819,2.05499,4.940514403,0.05837]
["LC50","Clothianidin","CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1",105.8,0,"Rainbow Trout","training set",32.18954252,0.24689,4.850571932,0.08224]
["LC50","Glycine, N-(hydroxymethyl)-, monosodium salt","OCNCC(=O)[O-]",106,0,"Rainbow Trout","training set",9.683387408,-2.49041,-1.213842593,0.1746]
["LC50","Picric acid","Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",109.6,0,"Rainbow Trout","training set",22.50122415,1.62628,-3.316111111,0.04767]
["LC50","Mefluidide-potassium","CC(=O)Nc1cc([N-]S(=O)(=O)C(F)(F)F)c(C)cc1C",109.8,0,"Rainbow Trout","training set",33.67725316,4.37263,3.001717753,0.03502]
["LC50","Diclosulam","CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl",110,0,"Rainbow Trout","training set",52.17900561,4.69406,8.223102917,0.02623]
["LC50","Acrylamide","NC(=O)C=C",110,0,"Rainbow Trout","training set",6.134449337,-0.18222,3.659722222,0.18095]
["LC50","Fosthiazate","CCOP(=O)(SC(C)CC)N1CCSC1=O",111,0,"Rainbow Trout","training set",36.58930729,2.28459,0.307264494,0]
["LC50","Imazethapyr","CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",112,0,"Rainbow Trout","training set",24.40334801,1.60169,3.196448491,0.04928]
["LC50","2-Chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydro-1(2H)-pyrimidinyl]benzamide","CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl",112,0,"Rainbow Trout","training set",57.16114589,3.27767,-5.837308218,0.02239]
["LC50","Mesotrione","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]",114,0,"Rainbow Trout","training set",34.90901659,2.02749,-0.357076378,0]
["LC50","Flazasulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1",115,0,"Rainbow Trout","training set",43.30613214,2.24877,-0.714215872,0.05171]
["LC50","Oxytetracycline hydrochloride (internal use)","CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(=C(O)[C@]2(O)C(=O)C(=C1O)C(=O)N)C(=O)c4c(O)cccc4[C@@]3(C)O",116,0,"Rainbow Trout","training set",40.69018192,-1.49843,-4.537685411,0.12358]
["LC50","Nithiazine","[O-][N+](=O)\\C=C/1\\NCCCS1",117,0,"Rainbow Trout","training set",18.39665171,0.57369,2.122752058,0.06]
["LC50","Ethephon","OP(=O)(O)CCCl",120,0,"Rainbow Trout","training set",22.68677081,0.04129,0,0.17732]
["LC50","Sulfentrazone","CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl",120,0,"Rainbow Trout","training set",51.32106944,4.26647,4.760886799,0.03074]
["LC50","Amicarbazone","CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N",120.4,0,"Rainbow Trout","training set",20.34883958,1.07328,-0.844343348,0.09118]
["LC50","Metalaxyl-M","COCC(=O)N([C@H](C)C(=O)OC)c1c(C)cccc1C",121,0,"Rainbow Trout","training set",23.45785644,2.09923,7.552943122,0]
["LC50","S-Methoprene","COC(C)(C)CCC[C@H](C)C\\C=C\\C(=C\\C(=O)OC(C)C)\\C",121,0,"Rainbow Trout","training set",24.32340711,5.14827,6.338367225,0]
["LC50","Imazamox","COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",122,0,"Rainbow Trout","training set",26.17781705,0.84619,2.597578027,0.04949]
["LC50","6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid","Nc1nc(nc(C(=O)O)c1Cl)C2CC2",122,0,"Rainbow Trout","training set",24.34182888,2.06657,0.658089849,0.11369]
["LC50","(3,5-Dimethyl-1H-pyrazol-1-yl)methanol","Cc1cc(C)n(CO)n1",123,0,"Rainbow Trout","training set",10.49442964,0.46924,3.868055556,0.05741]
["LC50","Pymetrozine","CC1=NNC(=O)N(C1)\\N=C\\c2cccnc2",128,0,"Rainbow Trout","training set",18.57437054,0.71227,9.937228993,0.0337]
["LC50","L-Lactic acid","C[C@H](O)C(=O)O",130,0,"Rainbow Trout","training set",8.323407107,-0.31431,-1.185185185,0.19583]
["LC50","Dicamba-potassium","COc1c(Cl)ccc(Cl)c1C(=O)[O-]",130,0,"Rainbow Trout","training set",30.74930692,1.33389,5.247398834,0]
["LC50","Disodium 4,4'-bis(2-sulfostyryl)biphenyl","[O-]S(=O)(=O)c1ccccc1\\C=C\\c2ccc(cc2)c3ccc(\\C=C\\c4ccccc4S(=O)(=O)[O-])cc3",130,0,"Rainbow Trout","training set",52.90232029,5.79547,38.8176161,0]
["LC50","2,6-Dichlorobenzoic acid","OC(=O)c1c(Cl)cccc1Cl",140,0,"Rainbow Trout","training set",27.97483789,2.65999,7.58920439,0.05534]
["LC50","Tetraacetylethylenediamine","CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C",140,0,"Rainbow Trout","training set",19.81783674,0.01029,-1.612762661,0]
["LC50","Dichlormid","ClC(Cl)C(=O)N(CC=C)CC=C",141,0,"Rainbow Trout","training set",28.56034915,2.07697,11.06398694,0]
["LC50","Tebuthiuron","CNC(=O)N(C)c1nnc(s1)C(C)(C)C",143,0,"Rainbow Trout","training set",23.34214328,2.14147,2.013090042,0.03597]
["LC50","Hexazinone","CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C",146.7,0,"Rainbow Trout","training set",20.98885928,1.21978,-0.281148668,0]
["LC50","Daminozide","CN(C)NC(=O)CCC(=O)O",149.3,0,"Rainbow Trout","training set",14.04336771,-0.32211,-1.239531368,0.1049]
["LC50","Ethanolamine","NCCO",150,0,"Rainbow Trout","training set",5.134449337,-1.0626,0,0.29643]
["LC50","Metsulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",150,0,"Rainbow Trout","training set",38.57446876,1.59079,3.211544034,0.04744]
["LC50","Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N'-bis(hydroxymethyl)-","OCNC(=O)N(CO)C1N(CO)C(=O)N(CO)C1=O",150,0,"Rainbow Trout","training set",25.86120445,-4.01451,-3.006177721,0.15972]
["LC50","Prosulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1",160,0,"Rainbow Trout","training set",43.5316631,3.49058,3.748305832,0.04732]
["LC50","2,4-D, ethanolamine salt","[O-]C(=O)COC1CCC(Cl)CC1Cl",180,0,"Rainbow Trout","training set",30.74930692,0.75409,-1.091209968,0]
["LC50","Morpholine","C1COCCN1",180,0,"Rainbow Trout","training set",7.134449337,-0.3938,0,0.08492]
["LC50","Diamidafos","CNP(=O)(NC)Oc1ccccc1",180,0,"Rainbow Trout","training set",20.91931247,0.77129,9.77109183,0.07521]
["LC50","Fenuron","CN(C)C(=O)Nc1ccccc1",204,0,"Rainbow Trout","training set",13.49442964,1.97818,10.07166289,0.04081]
["LC50","Dichlorprop-P","C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)O",214,0,"Rainbow Trout","training set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","D&C Red No. 19","CCN(CC)c1ccc2C(=C3C=CC(=[N+](CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O",217,0,"Rainbow Trout","training set",36.04336771,4.86936,26.04523268,0.01453]
["LC50","Proxan-sodium","CC(C)OC(=S)[S-]",217,0,"Rainbow Trout","training set",20.02997511,1.2432,1.388888889,0]
["LC50","Oxazolidine E","CCC12COCN1COC2",221,0,"Rainbow Trout","training set",11.90891837,0.4126,0,0]
["LC50","1,2-Dichloroethane","ClCCCl",225,0,"Rainbow Trout","training set",19.42589982,1.464,0,0]
["LC50","2,2,2-Trichloroethanol","OCC(Cl)(Cl)Cl",228.58200000000002,0,"Rainbow Trout","training set",29.91331876,1.3489,0,0.12438]
["LC50","2,6-Dichlorobenzamide","NC(=O)c1c(Cl)cccc1Cl",235,0,"Rainbow Trout","training set",27.56034915,2.06069,8.776982167,0.09704]
["LC50","Chlorsulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",250,0,"Rainbow Trout","training set",41.73848059,2.64908,7.008160283,0.05294]
["LC50","Potassium oleate","CCCCCCCCC=CCCCCCCCC(=O)[O-]",260,0,"Rainbow Trout","training set",21.54893807,4.93388,3.727759859,0]
["LC50","Imazaquin","CC(C)C1(C)N=C(NC1=O)c2nc3ccccc3cc2C(=O)O",280,0,"Rainbow Trout","training set",26.40334801,2.19249,9.260111437,0.04417]
["LC50","Ammonium isobutyrate","CC(C)C(=O)[O-]",283,0,"Rainbow Trout","training set",7.548938071,-0.37381,-0.990740741,0]
["LC50","Diethylene glycol dinitrate","[O-][N+](=O)OCCOCCO[N+](=O)[O-]",284.1,0,"Rainbow Trout","training set",19.14124385,-0.8624,0,0]
["LC50","2-(Hydroxymethyl)-2-nitro-1,3-propanediol","OCC(CO)(CO)[N+](=O)[O-]",300,0,"Rainbow Trout","training set",14.23232548,-2.1622,0,0.19]
["LC50","Flumetsulam","Cc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F",300,0,"Rainbow Trout","training set",34.48068089,3.21039,3.716256771,0.02931]
["LC50","alpha-D-Glucopyranoside, 2-ethylhexyl","CCCCC(CC)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O",310,0,"Rainbow Trout","training set",24.64681421,0.0193,0,0.105]
["LC50","Oxadixyl","COCC(=O)N(N1CCOC1=O)c2c(C)cccc2C",320,0,"Rainbow Trout","training set",23.81783674,1.26903,7.417473309,0]
["LC50","Kinoprene","CC(C)CCCC(C)C\\C=C\\C(=C\\C(=O)OCC#C)\\C",351,0,"Rainbow Trout","training set",21.54893807,4.68366,13.358529,0]
["LC50","Rimsulfuron","CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",390,0,"Rainbow Trout","training set",47.47669083,2.39076,2.897941787,0.04548]
["LC50","Cloprop-sodium","CC(Oc1cccc(Cl)c1)C(=O)[O-]",399,0,"Rainbow Trout","training set",23.03635701,1.59188,8.023813268,0]
["LC50","1-Pentanol","CCCCCO",400,0,"Rainbow Trout","training set",6.774469036,1.1689,0,0.0754]
["LC50","FD & C blue no. 1","CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-]",412,0,"Rainbow Trout","training set",77.07344104,5.54515,37.67041093,0]
["LC50","Ethylene thiourea","S=C1NCCN1",502,0,"Rainbow Trout","training set",12.84771364,-0.5359,1.37962963,0.14444]
["LC50","1,3-Dimethylol-5,5-dimethylhydantoin","CC1(C)N(CO)C(=O)N(CO)C1=O",514,0,"Rainbow Trout","training set",16.81783674,-1.47321,-1.172175926,0.09299]
["LC50","Ethametsulfuron-methyl","CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1",600,0,"Rainbow Trout","training set",40.93444906,1.93986,2.980001134,0.06382]
["LC50","Diisopropyl Methylphosphonate (DIMP)","CC(C)OP(=O)(C)OC(C)C",631,0,"Rainbow Trout","training set",18.97382091,2.29769,0,0]
["LC50","Triflusulfuron-methyl","COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc2nc(OCC(F)(F)F)nc(n2)N(C)C",640,0,"Rainbow Trout","training set",50.44058148,2.58929,0.087069035,0.04123]
["LC50","Fomesafen-sodium","CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",680,0,"Rainbow Trout","training set",51.71361018,5.60068,2.796917339,0]
["LC50","Methylpentynol","CCC(C)(O)C#C",780,0,"Rainbow Trout","training set",7.774469036,0.86019,7.163333333,0.06369]
["LC50","Haloxyfop","CC(Oc1ccc(Oc2ncc(cc2Cl)C(F)(F)F)cc1)C(=O)O",800,0,"Rainbow Trout","training set",39.67693877,5.29237,7.138456424,0.02849]
["LC50","Diethylene glycol monomethyl ether","COCCOCCO",960,0,"Rainbow Trout","training set",10.32340711,-0.3583,0,0.07639]
["LC50","Maleic hydrazide, potassium salt","[O-]C1=CCC(=O)N=N1",1000,0,"Rainbow Trout","training set",10.26889867,-0.26932,0.420555556,0]
["LC50","Nicosulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1",1000,0,"Rainbow Trout","training set",40.93444906,1.21816,3.126427829,0.04397]
["LC50","Chloramben-ammonium","Nc1cc(Cl)cc(C(=O)[O-])c1Cl",1000,0,"Rainbow Trout","training set",29.33481819,0.90749,5.086611797,0.09649]
["LC50","3-Pyridinecarboxylic acid, 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-, potassium salt","CCN1C(=CC(=O)C(=C1c2ccc(Cl)cc2)C(=O)[O-])C",1035,0,"Rainbow Trout","training set",30.39633732,1.58677,9.950769836,0]
["LC50","2-Methyl-1-propanol","CC(C)CO",1326.7838,0,"Rainbow Trout","training set",5.774469036,0.6347,0,0.09222]
["LC50","Fluorescein sodium","[O-]c1ccc2c(Oc3cc([O-])ccc3C24OC(=O)c5ccccc45)c1",1372,0,"Rainbow Trout","training set",28.87234518,0.63887,17.74545044,0]
["LC50","1,2-Bis(2,4,6-tribromophenoxy)ethane","Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1",1410,0,"Rainbow Trout","training set",283.0974828,8.72098,21.73540677,0]
["LC50","Benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, sodium salt","[O-]S(=O)(=O)c1cc(ccc1\\C=C\\c2ccccc2)n3nc4ccc5ccccc5c4n3",1780,0,"Rainbow Trout","training set",40.53110105,5.29987,34.29543769,0]
["LC50","Butanedioic acid, (carboxymethoxy)-, trisodium salt","[O-]C(=O)COC(CC(=O)[O-])C(=O)[O-]",2300,0,"Rainbow Trout","training set",18.42128325,-6.82751,-5.136485261,0]
["LC50","Dikegulac","CC1(C)OC[C@@H]2O[C@]3(OC(C)(C)O[C@H]3[C@@H]2O1)C(=O)[O-]",5000,0,"Rainbow Trout","training set",24.42128325,-0.63171,-1.459369331,0]
["LC50","1-Propene, 2-methyl-, homopolymer","CC(=C)C",5600,0,"Rainbow Trout","training set",4,1.50859,4.722222222,0]
["LC50","DIMETHYL FORMAMIDE","CN(C)C=O",7100,0,"Rainbow Trout","training set",6.134449337,-0.06171,0.75,0]
["LC50","2-Methyl-1,3-pentanediol","CCC(O)C(C)CO",9450,0,"Rainbow Trout","training set",9.548938071,0.3857,0,0.11833]
["LC50","2-Methyl-2,4-pentanediol","CC(O)CC(C)(C)O",9451.2366,0,"Rainbow Trout","training set",9.548938071,0.5282,0,0.11833]
["LC50","Diethylene glycol monoethyl ether","CCOCCOCCO",13400,0,"Rainbow Trout","training set",11.32340711,0.0318,0,0.06556]
["LC50","Ethylene Glycol","OCCO",18500,0,"Rainbow Trout","training set",5.548938071,-1.029,0,0.26111]
["LC50","Edifas B","OCC(O)C(O)C(O)C(O)C=O",20000,0,"Rainbow Trout","training set",16.64681421,-3.14491,0.025774754,0.23039]
["LC50","RU-11679","CC1(C)[C@H](C=C2CCCC2)[C@H]1C(=O)OCc3coc(Cc4ccccc4)c3",0.0001,2,"Rainbow Trout","test set",29.32340711,5.29998,20.71285602,0]
["LC50","Bifenthrin","Cc1c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)cccc1c3ccccc3",0.00015,2,"Rainbow Trout","test set",42.7680204,6.251,20.15104098,0]
["LC50","Fenvalerate","CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.000172,2,"Rainbow Trout","test set",40.39633732,6.90588,30.31861424,0]
["LC50","Deltamethrin","CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00025,2,"Rainbow Trout","test set",117.199569,6.64227,24.35837101,0]
["LC50","Endrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.0002971098,2,"Rainbow Trout","test set",66.05216848,4.40759,4.29111797,0]
["LC50","Cyhalothrin","CC1(C)[C@H](\\C=C(/Cl)\\C(F)(F)F)[C@@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00054,2,"Rainbow Trout","test set",45.90246973,6.69607,19.03219729,0]
["LC50","DDT","Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.0015,2,"Rainbow Trout","test set",57.56474954,6.4788,25.17135067,0]
["LC50","Sulfotepp","CCOP(=S)(OCC)OP(=S)(OCC)OCC",0.0018,2,"Rainbow Trout","test set",44.42867886,2.9392,0,0]
["LC50","Rotenone","COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C",0.0019,2,"Rainbow Trout","test set",33.64681421,4.59946,17.57423163,0]
["LC50","Etofenprox","CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2",0.0027,2,"Rainbow Trout","test set",30.32340711,6.53329,30.97333411,0]
["LC50","alpha.-Cypermethrin","CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2",0.0028,2,"Rainbow Trout","test set",46.10928722,6.33007,24.08538787,0]
["LC50","Fenazaquine","CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1",0.0039,2,"Rainbow Trout","test set",24.49442964,5.35918,23.37013327,0]
["LC50","p,p'-Ethyl-DDD","CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2",0.0044,2,"Rainbow Trout","test set",35.42589982,5.7303,24.55157366,0]
["LC50","Chlorfenapyr","CCOCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F",0.00744,2,"Rainbow Trout","test set",79.97160275,5.34939,11.03725393,0]
["LC50","Terbufos","CCOP(=S)(OCC)SCSC(C)(C)C",0.0076,2,"Rainbow Trout","test set",40.58261099,4.1769,0,0]
["LC50","FLUORANTHENE","c1ccc2c(c1)c3cccc4cccc2c34",0.0077,2,"Rainbow Trout","test set",16,4.584,30,0]
["LC50","Phenthoate","CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1",0.0086,2,"Rainbow Trout","test set",40.00379602,3.10469,10.97166783,0]
["LC50","Fluchloralin","CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0096,2,"Rainbow Trout","test set",39.39689937,3.91579,-2.81022401,0]
["LC50","Methidathion","COC1=NN(CSP(=S)(OC)OC)C(=O)S1",0.01,2,"Rainbow Trout","test set",43.85150966,1.78428,0.993097828,0]
["LC50","Famoxadone","CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3",0.012,2,"Rainbow Trout","test set",31.81783674,4.85767,26.52727054,0.01856]
["LC50","Chlordecone","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",0.02,2,"Rainbow Trout","test set",98.90396811,4.85209,0.990691015,0]
["LC50","Azinphos-ethyl","CCOP(=S)(OCC)SCN1N=Nc2ccccc2C1=O",0.02,2,"Rainbow Trout","test set",42.30926789,3.76829,8.630524585,0]
["LC50","Fonofos","CCOP(=S)(CC)Sc1ccccc1",0.02,2,"Rainbow Trout","test set",32.68038891,3.86668,12.90114671,0]
["LC50","1,2-Benzenedicarboxaldehyde","O=Cc1ccccc1C=O",0.02,2,"Rainbow Trout","test set",11.54893807,1.27999,8.878703704,0]
["LC50","2-(Thiocyanomethylthio)benzothiazole","N#CSCSc1nc2ccccc2s1",0.02012,2,"Rainbow Trout","test set",33.10321972,3.46467,15.68547519,0]
["LC50","Carbendazim","COC(=O)Nc1nc2ccccc2[nH]1",0.024,2,"Rainbow Trout","test set",16.62887897,1.86257,9.034259732,0.0744]
["LC50","Poly(iminoimidocarbonyliminoimidocarbonyliminohexamethylene) hydrochloride","CCCCCCNC(=N)NC(=N)N",0.02545,2,"Rainbow Trout","test set",14.79990151,0.57156,-0.101799388,0.1749]
["LC50","cis-Captafol","ClC(Cl)C(Cl)(Cl)SN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O",0.027,2,"Rainbow Trout","test set",56.88847104,3.68098,4.638625696,0]
["LC50","Tolylfluanid","CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccc(C)cc1",0.03,2,"Rainbow Trout","test set",50.45234871,3.51311,9.151512801,0]
["LC50","N-Benzoyl-N-(3,4-dichlorophenyl)-L-alanine ethyl ester","CCOC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(Cl)c(Cl)c2",0.032,2,"Rainbow Trout","test set",42.10928722,5.35278,18.46000806,0]
["LC50","Juglone","Oc1cccc2C(=O)C=CC(=O)c12",0.034,2,"Rainbow Trout","test set",15.32340711,1.22198,6.509722222,0.04121]
["LC50","Fluazinam","[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",0.036,2,"Rainbow Trout","test set",57.975962,6.18378,-5.632472798,0.02796]
["LC50","Bromethalin","CN(c1c(Br)cc(Br)cc1Br)c2c(cc(cc2C(F)(F)F)[N+](=O)[O-])[N+](=O)[O-]",0.038,2,"Rainbow Trout","test set",165.4582218,7.09779,4.815686977,0]
["LC50","Dichlone","ClC1=C(Cl)C(=O)c2ccccc2C1=O",0.049,2,"Rainbow Trout","test set",30.97483789,2.64938,10.06102111,0]
["LC50","Difethialone","OC1=C(C2CC(Cc3ccccc23)c4ccc(cc4)c5ccc(Br)cc5)C(=O)Sc6ccccc16",0.051,2,"Rainbow Trout","test set",85.9347819,8.63088,45.42893065,0.01259]
["LC50","Methyl isothiocyanate","CN=C=S",0.0512,2,"Rainbow Trout","test set",10.48773334,-0.2075,2.731481481,0]
["LC50","2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride, homopolymer","C[N+](C)(CC=C)CC=C",0.066,2,"Rainbow Trout","test set",9.359980301,1.28718,11.22444444,0]
["LC50","3-Iodo-2-propynyl butylcarbamate","CCCCNC(=O)OCC#CI",0.067,2,"Rainbow Trout","test set",124.547581,1.58618,5.267896573,0.04161]
["LC50","Hydramethylnon","CC1(C)CNC(=NN=C(\\C=C\\c2ccc(cc2)C(F)(F)F)\\C=C\\c3ccc(cc3)C(F)(F)F)NC1",0.076,2,"Rainbow Trout","test set",45.45218604,5.23187,15.79490869,0.03442]
["LC50","Diiodomethyl 4-methylphenyl sulfone","Cc1ccc(cc1)S(=O)(=O)C(I)I",0.13,2,"Rainbow Trout","test set",241.9540163,3.15581,9.230199415,0]
["LC50","1,3-Dibromo-5,5-dimethylhydantoin","CC1(C)N(Br)C(=O)N(Br)C1=O",0.16,2,"Rainbow Trout","test set",99.78508026,1.24699,-0.01408179,0]
["LC50","Dazomet","CN1CSC(=S)N(C)C1",0.16,2,"Rainbow Trout","test set",21.97546668,0.7967,1.896388889,0]
["LC50","1,2-Benzisothiazolin-3-one","O=C1NSc2ccccc12",0.167,2,"Rainbow Trout","test set",17.26220238,0.83858,10.24756173,0.04939]
["LC50","Adogen 283","CC(C)CCCCCCCCCCNCCCCCCCCCCC(C)C",0.19,2,"Rainbow Trout","test set",27.3599803,8.9098,0,0.01481]
["LC50","Kresoxim-methyl","CON=C(C(=O)OC)c1ccccc1COc2ccccc2C",0.19,2,"Rainbow Trout","test set",26.45785644,3.26701,17.94267792,0]
["LC50","Fenazaflor","FC(F)(F)c1nc2cc(Cl)c(Cl)cc2n1C(=O)Oc3ccccc3",0.21,2,"Rainbow Trout","test set",46.20093091,5.97706,11.3115786,0]
["LC50","(2-chlorobenzylidene)propanedinitrile","Clc1ccccc1C=C(C#N)C#N",0.22,2,"Rainbow Trout","test set",21.43291051,2.65406,15.50281781,0]
["LC50","Tris(2,3-dibromopropyl)phosphate","BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr",0.22,2,"Rainbow Trout","test set",288.2968347,4.6395,0,0]
["LC50","Buprofezin","CC(C)N1\\C(=N\\C(C)(C)C)\\SCN(C1=O)c2ccccc2",0.26,2,"Rainbow Trout","test set",28.98216298,4.30728,12.14703418,0]
["LC50","Quinoxyfen","Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1",0.27,2,"Rainbow Trout","test set",38.06239329,6.04007,20.01292338,0]
["LC50","Triphenyl phosphate","O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3",0.299,2,"Rainbow Trout","test set",31.74828994,5.55317,28.08249318,0]
["LC50","2,4-D-2-butoxymethylethyl ester","CCCCOC(C)COC(=O)COc1ccc(Cl)cc1Cl",0.304,2,"Rainbow Trout","test set",39.52377596,4.85528,9.224358676,0]
["LC50","S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE","CCCCSP(=O)(SCCCC)SCCCC",0.31,2,"Rainbow Trout","test set",41.80814195,6.6944,0,0]
["LC50","Potassium dichloroisocyanurate","[O-]C1=NC(=O)N(Cl)C(=O)N1Cl",0.316,2,"Rainbow Trout","test set",29.82924783,-0.63642,-1.956659808,0]
["LC50","Fluopicolide","FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1",0.349,2,"Rainbow Trout","test set",52.13941178,4.73829,10.84220964,0.02929]
["LC50","4-Chloro-3,5-dimethylphenol","Cc1cc(O)cc(C)c1Cl",0.36,2,"Rainbow Trout","test set",18.48741894,2.47223,7.901577503,0.04957]
["LC50","Tetrachlorvinphos","COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl",0.43,2,"Rainbow Trout","test set",58.60008957,4.43879,12.58569068,0]
["LC50","Furanace","OCc1cccc(\\C=C\\c2oc(cc2)[N+](=O)[O-])n1",0.489,2,"Rainbow Trout","test set",21.81783674,2.42127,12.52595252,0.03236]
["LC50","Chlorfenvinphos","CCOP(=O)(OCC)O\\C(=C\\Cl)\\c1ccc(Cl)cc1Cl",0.51,2,"Rainbow Trout","test set",51.88713967,4.56559,12.86940541,0]
["LC50","Tridiphane","Clc1cc(Cl)cc(c1)C2(CC(Cl)(Cl)Cl)CO2",0.53,2,"Rainbow Trout","test set",55.33921857,4.6381,11.91580072,0]
["LC50","Fenthion","COP(=S)(OC)Oc1ccc(SC)c(C)c1",0.55,2,"Rainbow Trout","test set",36.22932698,2.99181,10.30397574,0]
["LC50","Fluorodifen","[O-][N+](=O)c1ccc(Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F)cc1",0.554,2,"Rainbow Trout","test set",32.0984382,4.75368,3.735959946,0]
["LC50","2-(2,4,5-Trichlorophenoxy)propanoic acid, 2-Butoxypropyl ester","CCCCO[C@@H](C)COC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl",0.64,2,"Rainbow Trout","test set",49.23672587,5.89718,9.048827338,0]
["LC50","Bensulide","CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",0.72,2,"Rainbow Trout","test set",50.49152936,3.95709,9.241527924,0.02403]
["LC50","Trichloroguaiacol","COc1c(O)c(Cl)cc(Cl)c1Cl",0.75,2,"Rainbow Trout","test set",36.68778779,3.73159,7.041121399,0.05379]
["LC50","4-(2-Nitrobutyl)morpholine","CCC(CN1CCOCC1)[N+](=O)[O-]",0.75,2,"Rainbow Trout","test set",16.04336771,0.2329,0,0]
["LC50","BIS(2-ETHYLHEXYL)ADIPATE","CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",0.78,2,"Rainbow Trout","test set",29.09787614,6.29989,-0.279762131,0]
["LC50","1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-","CC(C)c1ccc2c(CCC3C(C)(CO)CCCC23C)c1",0.8,2,"Rainbow Trout","test set",21.77446904,4.8126,11.80103012,0.01984]
["LC50","Terbutryn","CCNc1nc(NC(C)(C)C)nc(SC)n1",0.82,2,"Rainbow Trout","test set",23.92765454,3.45127,2.397314815,0.06019]
["LC50","Trimethacarb","CNC(=O)Oc1cc(C)c(C)c(C)c1",1,2,"Rainbow Trout","test set",15.90891837,1.58764,7.355986867,0.03587]
["LC50","Allyl alcohol","OCC=C",1.06,1,"Rainbow Trout","test set",4.774469036,0.09089,4.659722222,0.11833]
["LC50","Isoxaben","CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",1.1,1,"Rainbow Trout","test set",27.81783674,4.99547,8.864707312,0.02244]
["LC50","Tetradiafon","Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl",1.2,1,"Rainbow Trout","test set",57.52849074,5.64689,18.08523987,0]
["LC50","4-Aminophenol","Nc1ccc(O)cc1",1.2004299999999999,1,"Rainbow Trout","test set",9.134449337,1.34499,7.316666667,0.14886]
["LC50","Ipconazole","CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn3cncn3",1.53,1,"Rainbow Trout","test set",32.56735985,3.5875,14.93842907,0.02147]
["LC50","1,2-Dichlorobenzene","Clc1ccccc1Cl",1.61,1,"Rainbow Trout","test set",23.42589982,2.9934,11.92648834,0]
["LC50","Dodecylbenzenesulfonic acid, Na salt","CCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-]",1.68,1,"Rainbow Trout","test set",30.45116015,5.73889,7.835214774,0]
["LC50","Decyl isononyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCC(C)C",1.8,1,"Rainbow Trout","test set",22.3599803,6.81,0,0]
["LC50","Isofenphos","CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",1.8,1,"Rainbow Trout","test set",37.23602328,3.16679,7.934151716,0.02437]
["LC50","3,4-Dichloroaniline","Nc1ccc(Cl)c(Cl)c1",1.9442400000000002,1,"Rainbow Trout","test set",24.78588012,3.68389,10.1670439,0.10851]
["LC50","Dichloro-1-propene, mixt. with 1,2-dichloropropane","CCC",1.97,1,"Rainbow Trout","test set",3,1.4163,0,0]
["LC50","BUTYLATE","CCSC(=O)N(CC(C)C)CC(C)C",2.1,1,"Rainbow Trout","test set",21.26220238,2.90659,0.527685185,0]
["LC50","1,3-Propanediamine, N-(3-aminopropyl)-N-dodecyl-","CCCCCCCCCCCCN(CCCN)CCCN",2.26,1,"Rainbow Trout","test set",22.0799409,3.9069,0,0.07314]
["LC50","Propanil","CCC(=O)Nc1ccc(Cl)c(Cl)c1",2.3,1,"Rainbow Trout","test set",29.56034915,4.17588,10.1857522,0.04252]
["LC50","Flamprop-methyl","COC(=O)C(C)N(C(=O)c1ccccc1)c2ccc(F)c(Cl)c2",2.4,1,"Rainbow Trout","test set",34.89838145,4.44838,13.40197339,0]
["LC50","N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine","C(Nc1ncnc2c1ncn2C3CCCCO3)c4ccccc4",2.4,1,"Rainbow Trout","test set",25.57437054,3.72718,17.19809537,0.02168]
["LC50","3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro-2-biphenylyl)-1H-pyrazole-4-carboxamide","Cn1cc(C(=O)Nc2ccccc2c3cc(F)c(F)c(F)c3)c(n1)C(F)F",2.4,1,"Rainbow Trout","test set",36.36463063,5.42998,2.611900998,0.02426]
["LC50","Octadecanoic acid, 9,10-dichloro-","CCCCCCCC[C@H](Cl)[C@H](Cl)CCCCCCCC(=O)O",2.5,1,"Rainbow Trout","test set",38.97483789,7.00099,-0.643474069,0.02313]
["LC50","Methazole","CN1C(=O)ON(C1=O)c2ccc(Cl)c(Cl)c2",2.5,1,"Rainbow Trout","test set",34.46926752,3.04188,7.893128114,0]
["LC50","o-Phenylphenol","Oc1ccccc1c2ccccc2",2.75,1,"Rainbow Trout","test set",13.77446904,3.47819,19.43605253,0.03278]
["LC50","Vinclozolin","CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C",2.84,1,"Rainbow Trout","test set",36.10928722,3.47257,12.7898304,0]
["LC50","SD-7727","CS(=O)(=O)Oc1ccc(Cl)cc1Cl",2.95,1,"Rainbow Trout","test set",36.87705996,2.84569,8.68731233,0]
["LC50","Furfural","O=Cc1occc1",3.06,1,"Rainbow Trout","test set",8.548938071,1.06049,5.778240741,0]
["LC50","Linuron","CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1",3.085,1,"Rainbow Trout","test set",32.69479849,3.21658,9.455060775,0.04044]
["LC50","Ametryn","CCNc1nc(NC(C)C)nc(SC)n1",3.2,1,"Rainbow Trout","test set",22.92765454,3.06117,2.420740741,0.06484]
["LC50","Thiazopyr","COC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F",3.4,1,"Rainbow Trout","test set",41.90687241,4.3173,-4.17597301,0]
["LC50","Fenpropimorph","CC(CN1C[C@@H](C)O[C@@H](C)C1)Cc2ccc(cc2)C(C)(C)C",3.46,1,"Rainbow Trout","test set",23.13444934,4.2719,12.06956064,0]
["LC50","Flufenacet","CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2",3.49,1,"Rainbow Trout","test set",38.76480857,4.89697,4.028595124,0]
["LC50","Benzothiazole 2-methyl mercapto","CSc1nc2ccccc2s1",3.7,1,"Rainbow Trout","test set",23.61548638,2.88098,13.40625514,0]
["LC50","Propoxur","CNC(=O)Oc1ccccc1OC(C)C",3.7,1,"Rainbow Trout","test set",17.68338741,2.29078,7.543455215,0.03625]
["LC50","Chloroneb","COc1cc(Cl)c(OC)cc1Cl",3.7,1,"Rainbow Trout","test set",28.97483789,3.51139,8.809821674,0]
["LC50","Ethylbenzene","CCc1ccccc1",4.2,1,"Rainbow Trout","test set",8,2.249,11.86490741,0]
["LC50","2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide","COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C",4.4,1,"Rainbow Trout","test set",40.17080635,3.46237,32.80994046,0.01811]
["LC50","Chlorobenzene","Clc1ccccc1",4.7,1,"Rainbow Trout","test set",14.71294991,2.34,12.00028121,0]
["LC50","Monocrotophos","CNC(=O)C=C(C)OP(=O)(OC)OC",5.2,1,"Rainbow Trout","test set",23.88273928,0.23378,1.038509613,0.04587]
["LC50","Phosphamidon","CCN(CC)C(=O)\\C(=C(/C)\\OP(=O)(OC)OC)\\Cl",6,1,"Rainbow Trout","test set",35.59568919,1.92268,0.875781561,0]
["LC50","Styrene","C=Cc1ccccc1",6.592695,1,"Rainbow Trout","test set",8,2.14689,16.66666667,0]
["LC50","Simetryn","CCNc1nc(NCC)nc(SC)n1",7,1,"Rainbow Trout","test set",21.92765454,2.67267,2.428240741,0.07024]
["LC50","2,4-D, 2-ethylhexyl ester","CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl",7.2,1,"Rainbow Trout","test set",38.74930692,5.86648,9.459314648,0]
["LC50","Ethyl 4-aminobenzoate","CCOC(=O)c1ccc(N)cc1",7.2,1,"Rainbow Trout","test set",13.90891837,1.41389,7.505276361,0.08016]
["LC50","Metaldehyde","CC1OC(C)OC(C)OC(C)O1",7.3,1,"Rainbow Trout","test set",15.09787614,1.4504,0,0]
["LC50","Norflurazon","CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F",8.1,1,"Rainbow Trout","test set",34.07349226,3.05367,6.067030839,0.03332]
["LC50","CRESOL, ORTHO-","Cc1ccccc1O",8.4,1,"Rainbow Trout","test set",8.774469036,1.84552,8.543703704,0.05509]
["LC50","Catechol","Oc1ccccc1O",8.9,1,"Rainbow Trout","test set",9.548938071,1.46839,5.994814815,0.11833]
["LC50","Potassium ethyl xanthate","CCOC(=S)[S-]",9.8,1,"Rainbow Trout","test set",19.02997511,0.8547,1.391203704,0]
["LC50","Mepronil","CC(C)Oc1cccc(NC(=O)c2ccccc2C)c1",10,1,"Rainbow Trout","test set",21.90891837,4.37731,17.96780514,0.02365]
["LC50","Pyrimethanil","Cc1cc(C)nc(Nc2ccccc2)n1",10.14,0,"Rainbow Trout","test set",16.0799409,3.79613,15.46288738,0.03]
["LC50","Diquat","C1C[n+]2ccccc2c3cccc[n+]13",11.2,0,"Rainbow Trout","test set",14.7199606,3.39118,19.59685185,0]
["LC50","Picloram-potassium","Nc1c(Cl)c(Cl)nc(C(=O)[O-])c1Cl",13,0,"Rainbow Trout","test set",38.4077484,0.95589,2.230205761,0.09836]
["LC50","Ethyl dipropylthiocarbamate","CCCN(CCC)C(=O)SCC",19.96,0,"Rainbow Trout","test set",19.26220238,2.41459,0.533518519,0]
["LC50","Benzonitrile, 4-hydroxy-","Oc1ccc(cc1)C#N",22.6328,0,"Rainbow Trout","test set",10.13444934,1.33009,8.793703704,0.05296]
["LC50","Halosulfuron-methyl","COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",26.7,0,"Rainbow Trout","test set",49.421868,1.50856,-0.753825195,0.04743]
["LC50","2-Hydroxypropyl methanethiosulfonate","CC(O)CSS(=O)(=O)C",28,0,"Rainbow Trout","test set",23.57891318,1.1408,0,0.07148]
["LC50","Dioxacarb","CNC(=O)Oc1ccccc1C2OCCO2",29.2,0,"Rainbow Trout","test set",19.45785644,1.26259,7.819734505,0.03627]
["LC50","Nitralin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]",30,0,"Rainbow Trout","test set",34.85450816,3.89359,0.431452927,0]
["LC50","Metham sodium","CNC(=S)[S-]",34.1,0,"Rainbow Trout","test set",17.61548638,0.0376,1.606481481,0.09778]
["LC50","Metobromuron","CON(C)C(=O)Nc1ccc(Br)cc1",36,0,"Rainbow Trout","test set",59.52698946,2.67228,9.783641109,0.0381]
["LC50","Propham","CC(C)OC(=O)Nc1ccccc1",38,0,"Rainbow Trout","test set",14.90891837,2.84158,9.534557823,0.03919]
["LC50","Ethyl 3-aminobenzoate methanesulfonic acid salt","CCOC(=O)c1cccc(N)c1",40.9,0,"Rainbow Trout","test set",13.90891837,1.41389,7.457058768,0.08016]
["LC50","Phosphoric acid, nonylphenyl diphenyl ester","CC(C)CC(C)CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1",56,0,"Rainbow Trout","test set",40.74828994,8.72897,28.50950949,0]
["LC50","Diphenamid","CN(C)C(=O)C(c1ccccc1)c2ccccc2",60,0,"Rainbow Trout","test set",19.13444934,3.12389,21.9542517,0]
["LC50","Cyanamide","NC#N",81.13719999999999,0,"Rainbow Trout","test set",3.719960603,-0.50761,1.25,0.26667]
["LC50","Imidacloprid","[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2",83,0,"Rainbow Trout","test set",28.06178949,0.76929,8.288522858,0.03601]
["LC50","Mefluidide","CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C",93,0,"Rainbow Trout","test set",33.67725316,3.41983,3.334217753,0.06686]
["LC50","(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanonato","Cc1nn(C)c(O)c1C(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F",96,0,"Rainbow Trout","test set",38.4517222,3.3802,-1.692861788,0.02846]
["LC50","Flonicamid","FC(F)(F)c1ccncc1C(=O)NCC#N",97.9,0,"Rainbow Trout","test set",22.36054236,1.07889,1.431788627,0.04305]
["LC50","4-Hydroxybenzoic acid","OC(=O)c1ccc(O)cc1",99.44640000000001,0,"Rainbow Trout","test set",12.32340711,1.05879,4.629814815,0.105]
["LC50","Carbonodithioic acid, O-(1-methylpropyl) ester, sodium salt","CCC(C)OC(=S)[S-]",100,0,"Rainbow Trout","test set",21.02997511,1.6333,1.406805556,0]
["LC50","Ancymidol","COc1ccc(cc1)C(O)(C2CC2)c3cncnc3",100,0,"Rainbow Trout","test set",21.26889867,1.5573,14.80825586,0.02614]
["LC50","tert-Amyl methyl ether","CCC(C)(C)OC",100,0,"Rainbow Trout","test set",7.774469036,1.8214,0,0]
["LC50","cis-7,8-Epoxy-2-methyloctadecane","CCCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C",100,0,"Rainbow Trout","test set",20.77446904,6.501,0,0]
["LC50","Bentazone","CC(C)N1C(=O)c2ccccc2NS1(=O)=O",100,0,"Rainbow Trout","test set",25.17112075,1.12789,7.066746032,0.03591]
["LC50","Bispyribac-sodium","COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1",102,0,"Rainbow Trout","test set",38.63567349,3.02945,4.99987156,0]
["LC50","Methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]sulfamoyl}-5-methyl-3-thiophenecarboxylate","COC(=O)c1csc(C)c1S(=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O",104,0,"Rainbow Trout","test set",44.11671053,0.0785,-0.844065032,0.02692]
["LC50","Orthosulfamuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1",122,0,"Rainbow Trout","test set",41.93444906,1.79116,6.237668203,0.06099]
["LC50","Gibberellic acid","C[C@]12[C@@H](O)C=C[C@@]3(OC1=O)[C@@H]4CC[C@]5(O)C[C@]4(CC5=C)[C@H]([C@H]23)C(=O)O",150,0,"Rainbow Trout","test set",29.64681421,1.11337,6.528000598,0.06257]
["LC50","Bensulfuron-methyl","COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",150,0,"Rainbow Trout","test set",40.98895749,1.57278,6.1943025,0.04389]
["LC50","Asulam","COC(=O)NS(=O)(=O)c1ccc(N)cc1",175,0,"Rainbow Trout","test set",24.94558978,0.42538,5.221014608,0.11259]
["LC50","Streptomycin A","CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O",180,0,"Rainbow Trout","test set",51.81349054,-7.50787,-1.151738092,0.2]
["LC50","Asulam-sodium","COC(=O)[N-]S(=O)(=O)c1ccc(N)cc1",180,0,"Rainbow Trout","test set",24.94558978,1.20948,4.924070164,0.07948]
["LC50","Fenridazone-sodium","CC1=CC(=O)C(=NN1c2ccc(Cl)cc2)C(=O)[O-]",266.5,0,"Rainbow Trout","test set",28.75631762,1.42597,8.620501644,0]
["LC50","Methanol, (((1-methyl-2-(5-methyl-3-oxazolidinyl)ethoxy)methoxy)methoxy)-","CC(CN1COC(C)C1)OCOCOCO",280,0,"Rainbow Trout","test set",20.23232548,-0.0323,0,0.03909]
["LC50","MCPA-sodium","Cc1cc(Cl)ccc1OCC(=O)[O-]",310,0,"Rainbow Trout","test set",23.03635701,1.28611,7.431670411,0]
["LC50","Ethyl acetate","CCOC(=O)C",425.3,0,"Rainbow Trout","test set",7.548938071,0.80329,-0.210648148,0]
["LC50","Butylene carbonate","CCC1COC(=O)O1",460,0,"Rainbow Trout","test set",10.32340711,0.52979,-0.530694444,0]
["LC50","1H-1,2,4-Triazole","c1nc[nH]n1",498,0,"Rainbow Trout","test set",6.079940904,-0.6772,2.958333333,0.10667]
["LC50","Bromacil lithium salt","CCC(C)N1C(=O)[N-]C(=C(Br)C1=O)C",661,0,"Rainbow Trout","test set",59.52698946,2.27138,0.917682876,0]
["LC50","Ammonium perfluorooctanoate","[O-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F",707,0,"Rainbow Trout","test set",49.07960016,3.34429,-4.528821373,0]
["LC50","Pyrithiobac-sodium","COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1",1000,0,"Rainbow Trout","test set",38.65853969,1.46857,9.560649686,0]
["LC50","Tribenuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2",1000,0,"Rainbow Trout","test set",39.57446876,1.54209,3.488235502,0.02337]
["LC50","Acetone","CC(=O)C",8000,0,"Rainbow Trout","test set",4.774469036,0.82919,0.166666667,0]
["LC50","Polypropylene glycol","CC(O)CO",10000,0,"Rainbow Trout","test set",6.548938071,-0.6405,0,0.20191]

{"sheet":"Global","index":3,"n_rows":1658,"n_cols":11,"rows_kept":1658,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["endpoint","PREFERRED_NAME","Canonical_Smiles","toxicity(mg/L)","Label","common_name","Data sets","ATSm1","CrippenLogP","SwHBa","ETA_dEpsilon_D"]
["LC50","Antimycin A","CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)c2cccc(c2O)NC=O)C)OC(=O)CC(C)C",2.8e-05,2,"Fathead Minnow","training set",46.69018192,4.31438,0.843733733,0.04267]
["LC50","gamma-Cyhalothrin","CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3)/C=C(/C(F)(F)F)Cl)C",2.86e-05,2,"Bluegill","training set",45.90246973,6.69607,19.03219729,0]
["LC50","1,2,3,4,5-Pentachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1Cl",3.22e-05,2,"Fathead Minnow","training set",49.56474954,4.9536,11.48510974,0]
["LC50","Endosulfan","C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.00017,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Endrin","C1[C@H]2[C@H]3[C@@H]([C@@H]1[C@@H]4[C@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl",0.00019,2,"Bluegill","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Flucythrinate","CC(C)[C@@H](c1ccc(cc1)OC(F)F)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3",0.00019,2,"Fathead Minnow","training set",39.46194472,6.85388,25.39998259,0]
["LC50","2,2',3,3',4,4',5,5'-OCTACHLOROBIPHENYL (PCB-194)","Clc1c(cc(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl",0.0002,2,"Fathead Minnow","training set",81.70359926,8.6292,22.97180149,0]
["LC50","Deltamethrin","CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3)C=C(Br)Br)C",0.00025,2,"Rainbow Trout","training set",117.199569,6.64227,24.35837101,0]
["LC50","Resmethrin","CC(=CC1C(C1(C)C)C(=O)OCc2cc(oc2)Cc3ccccc3)C",0.00028,2,"Rainbow Trout","training set",27.32340711,4.76578,20.1040615,0]
["LC50","AROCLOR 1254","c1cc(c(c(c1)Cl)Cl)c2ccc(c(c2Cl)Cl)Cl",0.00032,2,"Rainbow Trout","training set",55.56474954,6.669,23.32106098,0]
["LC50","Cypermethrin","CC1(C(C1C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C",0.00039,2,"Rainbow Trout","training set",46.10928722,6.33007,24.08538787,0]
["LC50","Cyhalothrin","CC1([C@@H]([C@@H]1C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3)/C=C(/C(F)(F)F)Cl)C",0.00046,2,"Bluegill","training set",45.90246973,6.69607,19.03219729,0]
["LC50","ENDOSULFAN, ALPHA","C1[C@H]2[C@@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.0005,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Fenpyroximate","Cc1c(c(n(n1)C)Oc2ccccc2)/C=N/OCc3ccc(cc3)C(=O)OC(C)(C)C",0.00059,2,"Rainbow Trout","training set",35.17781705,5.48569,21.98912542,0]
["LC50","2,3,4,2',3',4'-hexachlorobiphenyl","c1cc(c(c(c1c2ccc(c(c2Cl)Cl)Cl)Cl)Cl)Cl",0.0006,2,"Fathead Minnow","training set",64.27769945,7.3224,23.22416442,0]
["LC50","Fluvalinate","CC(C)C(C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F",0.00061,2,"Bluegill","training set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Dieldrin","C1[C@H]2[C@@H]3[C@H]([C@@H]1[C@@H]4[C@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl",0.00062,2,"Rainbow Trout","training set",66.05216848,4.40759,4.29111797,0]
["LC50","Bioresmethrin","CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2cc(oc2)Cc3ccccc3)C",0.00062,2,"Rainbow Trout","training set",27.32340711,4.76578,20.1040615,0]
["LC50","Pyridaben","CC(C)(C)c1ccc(cc1)CSc2cnn(c(=O)c2Cl)C(C)(C)C",0.00072,2,"Rainbow Trout","training set",39.33513258,5.11478,16.33382685,0]
["LC50","Terbufos","CCOP(=S)(OCC)SCSC(C)(C)C",0.00077,2,"Bluegill","training set",40.58261099,4.1769,0,0]
["LC50","tau-Fluvalinate","CC(C)[C@H](C(=O)OC(C#N)c1cccc(c1)Oc2ccccc2)Nc3ccc(cc3Cl)C(F)(F)F",0.00091,2,"Rainbow Trout","training set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","tolfenpyrad","CCc1c(c(n(n1)C)C(=O)NCc2ccc(cc2)Oc3ccc(cc3)C)Cl",0.000941,2,"Bluegill","training set",37.34182888,5.32628,22.27928385,0.01881]
["LC50","Chlorpyrifos","CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl",0.001,2,"Rainbow Trout","training set",55.60040397,4.79389,7.168587176,0]
["LC50","PHORATE","CCOP(=S)(OCC)SCSCC",0.001,2,"Bluegill","training set",38.58261099,3.3983,0,0]
["LC50","AROCLOR 1016","c1cc(cc(c1)Cl)c2cc(cc(c2)Cl)Cl",0.00108,2,"Rainbow Trout","training set",38.13884972,5.3622,23.46116365,0]
["LC50","Azinphos-ethyl","CCOP(=S)(OCC)SCn1c(=O)c2ccccc2nn1",0.0011,2,"Bluegill","training set",42.30926789,3.76829,8.630524585,0]
["LC50","Metofluthrin","C/C=C[C@@H]1[C@H](C1(C)C)C(=O)OCc2c(c(c(c(c2F)F)COC)F)F",0.0012,2,"Rainbow Trout","training set",33.33158366,3.76198,-5.069558821,0]
["LC50","DDT","c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)(Cl)Cl)Cl",0.0012,2,"Bluegill","training set",57.56474954,6.4788,25.17135067,0]
["LC50","Anthracene","c1ccc2cc3ccccc3cc2c1",0.00127,2,"Bluegill","training set",14,3.993,26.66666667,0]
["LC50","2,2',4,4',5,5'-Hexachlorobiphenyl","c1c(c(cc(c1Cl)Cl)Cl)c2cc(c(cc2Cl)Cl)Cl",0.0013,2,"Fathead Minnow","training set",64.27769945,7.3224,23.31897924,0]
["LC50","4-Bromo-2-(4-chlorophenyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile","c1cc(ccc1c2c(c(c([nH]2)C(F)(F)F)Br)C#N)Cl",0.0013,2,"Rainbow Trout","training set",75.19713372,4.73959,10.89235665,0.03288]
["LC50","Phenothrin","CC(=CC1[C@H](C1(C)C)C(=O)OCc2cccc(c2)Oc3ccccc3)C",0.0014,2,"Rainbow Trout","training set",28.32340711,6.08187,23.02645806,0]
["LC50","Tralomethrin","CC1([C@H]([C@H]1C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3)[C@H](C(Br)(Br)Br)Br)C",0.0016,2,"Rainbow Trout","training set",205.7157506,7.68688,20.83386226,0]
["LC50","Sulfotepp","CCOP(=S)(OCC)OP(=S)(OCC)OCC",0.0016,2,"Bluegill","training set",44.42867886,2.9392,0,0]
["LC50","Fospirate","COP(=O)(OC)Oc1c(cc(c(n1)Cl)Cl)Cl",0.0017,2,"Rainbow Trout","training set",48.24711997,3.34229,6.077234977,0]
["LC50","Toxaphene","C=C1C(C2(C(C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)(CCl)CCl",0.0018,2,"Rainbow Trout","training set",79.70359926,5.30389,6.743732853,0]
["LC50","3-tert-Butyl-2',5-dichloro-4'-nitro-2,6-cresotanilide","Cc1c(cc(c(c1C(=O)Nc2ccc(cc2Cl)[N+](=O)[O-])O)C(C)(C)C)Cl",0.00191,2,"Rainbow Trout","training set",45.24373656,6.0378,10.24529938,0.04296]
["LC50","2,2',3,3',4,4',6-HEPTACHLOROBIPHENYL (PCB-171)","Clc1c(c(Cl)c(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl",0.002,2,"Fathead Minnow","training set",72.99064935,7.9758,23.14073003,0]
["LC50","3,3',4,4'-Tetrachlorobinphenyl","c1cc(c(cc1c2ccc(c(c2)Cl)Cl)Cl)Cl",0.002,2,"Fathead Minnow","training set",46.85179963,6.0156,23.37584803,0]
["LC50","Fenpropathrin","CC1(C(C1(C)C)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)C",0.0022,2,"Bluegill","training set",28.68338741,5.49488,20.14804811,0]
["LC50","Chlorethoxyfos","CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl",0.0023,2,"Bluegill","training set",59.95337358,3.9062,0,0]
["LC50","Etofenprox","CCOc1ccc(cc1)C(C)(C)COCc2cccc(c2)Oc3ccccc3",0.00236,2,"Bluegill","training set",30.32340711,6.53329,30.97333411,0]
["LC50","OXYCHLORDANE","C12C(C(C3(C1O3)Cl)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl",0.00245,2,"Fathead Minnow","training set",81.4780683,4.94539,4.283113855,0]
["LC50","Aldrin","C1[C@@H]2C=C[C@@H]1[C@@H]3[C@H]2[C@]4(C(=C([C@]3(C4(Cl)Cl)Cl)Cl)Cl)Cl",0.0026,2,"Rainbow Trout","training set",64.27769945,5.12258,9.610066033,0]
["LC50","4,5-Dichloro-2-octyl-3(2H)-isothiazolone","CCCCCCCCn1c(=O)c(c(s1)Cl)Cl",0.0027,2,"Rainbow Trout","training set",38.68810219,3.51528,3.454189039,0]
["LC50","Malathion","CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC",0.0028,2,"Rainbow Trout","training set",41.55273409,2.02629,-0.591585884,0]
["LC50","alpha.-Cypermethrin","CC1([C@@H]([C@@H]1C(=O)O[C@@H](C#N)c2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C",0.0028,2,"Rainbow Trout","training set",46.10928722,6.33007,24.08538787,0]
["LC50","Pyrithione sodium","c1ccn(c(=S)c1)[O-].[Na+]",0.0028,2,"Fathead Minnow","training set",15.26220238,0.53538,7.897078189,0]
["LC50","CHLORDANE, TECHNICAL","C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.0029,2,"Rainbow Trout","training set",79.70359926,5.60899,4.383623114,0]
["LC50","Guthion","COP(=S)(OC)SCn1c(=O)c2ccccc2nn1",0.0029,2,"Rainbow Trout","training set",40.30926789,2.98809,8.566849387,0]
["LC50","N-Vinylcarbazole","C=Cn1c2ccccc2c3c1cccc3",0.003,2,"Fathead Minnow","training set",15.3599803,4.30019,27.53703704,0]
["LC50","Flumetralin","CCN(Cc1c(cccc1Cl)F)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0032,2,"Bluegill","training set",45.89894351,4.94009,0.929488215,0]
["LC50","PYRETHRUM","CC1C(C=C(C1=O)CC=CC=C)OC(=O)C2C(C2(C)C)C=C(C)C",0.0032,2,"Rainbow Trout","training set",26.32340711,4.35275,14.76684682,0]
["LC50","Phenthoate","CCOC(=O)C(c1ccccc1)SP(=S)(OC)OC",0.0033,2,"Bluegill","training set",40.00379602,3.10469,10.97166783,0]
["LC50","ENDOSULFAN, BETA","C1[C@@H]2[C@H](CO[S@](=O)O1)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.0033,2,"Rainbow Trout","training set",73.72885959,3.71469,3.902666149,0]
["LC50","Tetramethrin","CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C",0.0037,2,"Rainbow Trout","training set",27.45785644,3.05117,3.626018387,0]
["LC50","Isazophos-methyl","CC(C)n1c(nc(n1)OP(=S)(OC)OC)Cl",0.00383,2,"Bluegill","training set",38.89446476,2.88948,1.448635641,0]
["LC50","Fenazaquine","CC(C)(C)c1ccc(cc1)CCOc2c3ccccc3ncn2",0.0039,2,"Rainbow Trout","training set",24.49442964,5.35918,23.37013327,0]
["LC50","Salicylanilide","c1ccc(cc1)NC(=O)c2ccccc2O",0.0041,2,"Fathead Minnow","training set",17.90891837,3.21298,16.20466301,0.05787]
["LC50","p,p'-Ethyl-DDD","CCc1ccc(cc1)C(c2ccc(cc2)CC)C(Cl)Cl",0.0044,2,"Rainbow Trout","training set",35.42589982,5.7303,24.55157366,0]
["LC50","Milbemectin","CCC1C(CC[C@@]2(O1)C[C@@H]3C[C@H](O2)CC=C(CC(C=CC=C4/CO[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)/C)C",0.0045,2,"Rainbow Trout","training set",44.42128325,4.86295,11.74150732,0.02622]
["LC50","Fonofos","CCOP(=S)(CC)Sc1ccccc1",0.0051,2,"Bluegill","training set",32.68038891,3.86668,12.90114671,0]
["LC50","Chloropicrin","C([N+](=O)[O-])(Cl)(Cl)Cl",0.00514,2,"Rainbow Trout","training set",32.0477681,1.4498,0,0]
["LC50","Heptachlor Epoxide","C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl",0.0053,2,"Bluegill","training set",72.76511839,4.37889,4.25861454,0]
["LC50","Octadecanoic acid, cadmium salt","[Cd+2].[O-]C(=O)CCCCCCCCCCCCCCCCC",0.006,2,"Rainbow Trout","training set",21.54893807,5.23169,-0.903061016,0]
["LC50","FLUORANTHENE","c1ccc-2c(c1)-c3cccc4c3c2ccc4",0.00683,2,"Fathead Minnow","training set",16,4.584,30,0]
["LC50","Hexachlorocyclopentadiene (HCCPD)","C1(=C(C(C(=C1Cl)Cl)(Cl)Cl)Cl)Cl",0.007,2,"Fathead Minnow","training set",57.27769945,4.40468,7.84585048,0]
["LC50","CIS-CHLORDANE","C1[C@H]2[C@@H]([C@H]([C@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.00709,2,"Bluegill","training set",79.70359926,5.60899,4.383623114,0]
["LC50","Chlorfenapyr","CCOCn1c(c(c(c1C(F)(F)F)Br)C#N)c2ccc(cc2)Cl",0.00744,2,"Rainbow Trout","training set",79.97160275,5.34939,11.03725393,0]
["LC50","American Cyanamid 12009","CCCSCSP(=S)(OCC)OCC",0.0075,2,"Bluegill","training set",39.58261099,3.7884,0,0]
["LC50","(E)-Anethole (trans-Anethole)","C/C=C/c1ccc(cc1)OC",0.00769,2,"Fathead Minnow","training set",11.77446904,3.04638,14.13462207,0]
["LC50","2-(Thiocyanomethylthio)benzothiazole","c1ccc2c(c1)nc(s2)SCSC#N",0.0087,2,"Bluegill","training set",33.10321972,3.46467,15.68547519,0]
["LC50","Octachloro-2-pinene","CC1C2(C(C(C2(Cl)Cl)(C(C1(Cl)Cl)(Cl)Cl)Cl)(C)C)Cl",0.0087,2,"Bluegill","training set",79.70359926,6.1528,0,0]
["LC50","Fluchloralin","CCCN(CCCl)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0096,2,"Rainbow Trout","training set",39.39689937,3.91579,-2.81022401,0]
["LC50","Allethrin","CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C",0.0097,2,"Rainbow Trout","training set",24.32340711,4.01446,10.29486438,0]
["LC50","Photodieldrin","C12C3C(C4C1C5(C(C3(C4(C5(Cl)Cl)Cl)Cl)Cl)Cl)C6C2O6",0.011,2,"Bluegill","training set",66.05216848,3.6169,0,0]
["LC50","Dinobuton","CCC(C)c1cc(cc(c1OC(=O)OC(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.011,2,"Bluegill","training set",29.14124385,3.75708,-0.327561991,0]
["LC50","Mevinphos","C/C(=CC(=O)OC)/OP(=O)(OC)OC",0.0119,2,"Rainbow Trout","training set",24.29722801,0.66078,0.614898502,0]
["LC50","Famoxadone","CC1(C(=O)N(C(=O)O1)Nc2ccccc2)c3ccc(cc3)Oc4ccccc4",0.012,2,"Rainbow Trout","training set",31.81783674,4.85767,26.52727054,0.01856]
["LC50","Dioxathion","CCOP(=S)(OCC)SC1C(OCCO1)SP(=S)(OCC)OCC",0.012,2,"Bluegill","training set",64.45865397,4.088,0,0]
["LC50","Chlorpyrifos-methyl","COP(=S)(OC)Oc1c(cc(c(n1)Cl)Cl)Cl",0.0126,2,"Rainbow Trout","training set",53.60040397,4.01369,7.095139151,0]
["LC50","Dinocap","C/C=C/C(=O)Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])CCCCCC(C)C",0.013,2,"Rainbow Trout","training set",31.36677482,5.12227,3.011161762,0]
["LC50","Thiram","CN(C)C(=S)SSC(=S)N(C)C",0.0132,2,"Fathead Minnow","training set",37.23097276,2.0608,3.905226337,0]
["LC50","Profenofos","CCCSP(=O)(OCC)Oc1ccc(cc1Cl)Br",0.0135,2,"Bluegill","training set",83.07261464,5.28989,10.0272755,0]
["LC50","4,5-Dichloro-3H-1,2-dithiol-3-one","c1(c(=O)ssc1Cl)Cl",0.014,2,"Rainbow Trout","training set",36.45587493,2.71478,3.990226337,0]
["LC50","Dilan","CCC(C(c1ccc(cc1)Cl)c2ccc(cc2)Cl)[N+](=O)[O-]",0.014,2,"Bluegill","training set",38.33481819,5.0229,21.37891166,0]
["LC50","Acrolein","C=CC=O",0.014,2,"Fathead Minnow","training set",4.774469036,0.53138,4.944444444,0]
["LC50","AROCLOR 1242","c1cc(c(c(c1)Cl)Cl)c2ccc(cc2Cl)Cl",0.015,2,"Fathead Minnow","training set",46.85179963,6.0156,23.4357638,0]
["LC50","Folpet","c1ccc2c(c1)C(=O)N(C2=O)SC(Cl)(Cl)Cl",0.015,2,"Rainbow Trout","training set",47.17552113,3.22689,8.504560343,0]
["LC50","Iodenphos","COP(=S)(OC)Oc1cc(c(cc1Cl)I)Cl",0.0162,2,"Rainbow Trout","training set",156.1661363,4.66549,10.32650762,0]
["LC50","Hexachlorocyclohexane","C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl",0.017,2,"Rainbow Trout","training set",58.27769945,3.6444,0,0]
["LC50","beta-Bromo-beta-nitrostyrene","c1ccc(cc1)/C=C(/[N+](=O)[O-])Br",0.017,2,"Bluegill","training set",57.16700916,2.33289,12.31018912,0]
["LC50","Tebufenpyrad","CCc1c(c(n(n1)C)C(=O)NCc2ccc(cc2)C(C)(C)C)Cl",0.0178,2,"Rainbow Trout","training set",32.56735985,4.30267,13.73831078,0.02147]
["LC50","Clonitralid","c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl.C(CO)N",0.0179,2,"Rainbow Trout","training set",40.24373656,4.28698,11.33703175,0.05647]
["LC50","PARATHION","CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.018,2,"Bluegill","training set",34.01049232,3.36259,6.690565721,0]
["LC50","Hexachlorocyclohexane (gamma isomer)","[C@@H]1([C@@H]([C@H]([C@H]([C@@H]([C@H]1Cl)Cl)Cl)Cl)Cl)Cl",0.018,2,"Rainbow Trout","training set",58.27769945,3.6444,0,0]
["LC50","Sodium pentachlorophenate","c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[O-].[Na+]",0.02,2,"Fathead Minnow","training set",51.33921857,5.29749,7.624183813,0]
["LC50","Chlordecone","C1(=O)C2(C3(C4(C1(C5(C2(C3(C(C45Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl",0.02,2,"Rainbow Trout","training set",98.90396811,4.85209,0.990691015,0]
["LC50","1,2-Benzenedicarboxaldehyde","c1ccc(c(c1)C=O)C=O",0.02,2,"Rainbow Trout","training set",11.54893807,1.27999,8.878703704,0]
["LC50","Brodifacoum","c1ccc2c(c1)CC(CC2c3c(c4ccccc4oc3=O)O)c5ccc(cc5)c6ccc(cc6)Br",0.02,2,"Rainbow Trout","training set",80.5814979,8.41837,41.61238444,0.01299]
["LC50","Hexachlorophene","c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl",0.021,2,"Fathead Minnow","training set",68.82663752,6.8467,15.80348474,0.05817]
["LC50","Dimethrin","Cc1ccc(c(c1)C)COC(=O)C2C(C2(C)C)C=C(C)C",0.0213,2,"Bluegill","training set",22.54893807,3.84482,13.1167712,0]
["LC50","Diazinon","CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C",0.022,2,"Bluegill","training set",33.82153455,3.84001,4.221697863,0]
["LC50","Chlorfenvinphos","CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl",0.023,2,"Bluegill","training set",51.88713967,4.56559,12.86940541,0]
["LC50","Carbendazim","COC(=O)Nc1[nH]c2ccccc2n1",0.024,2,"Rainbow Trout","training set",16.62887897,1.86257,9.034259732,0.0744]
["LC50","S-Bioallethrin","CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)CC=C",0.025,2,"Bluegill","training set",24.32340711,4.01446,10.29486438,0]
["LC50","Poly(iminoimidocarbonyliminoimidocarbonyliminohexamethylene) hydrochloride","CCCCCCNC(=N)NC(=N)N.Cl",0.02545,2,"Rainbow Trout","training set",14.79990151,0.57156,-0.101799388,0.1749]
["LC50","1,3-Dichloro-4,6-dinitrobenzene","c1c(c(cc(c1[N+](=O)[O-])Cl)Cl)[N+](=O)[O-]",0.026,2,"Rainbow Trout","training set",33.24373656,3.08969,3.682784636,0]
["LC50","cis-Captafol","C1C=CC[C@H]2[C@@H]1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl",0.027,2,"Rainbow Trout","training set",56.88847104,3.68098,4.638625696,0]
["LC50","Bis(trichloromethyl)sulfone","C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl",0.029,2,"Rainbow Trout","training set",64.95439056,4.1374,0,0]
["LC50","Bromoxynil butyrate","CCCC(=O)Oc1c(cc(cc1Br)C#N)Br",0.029,2,"Rainbow Trout","training set",104.4251,3.85499,9.449094598,0]
["LC50","Bromoxynil heptanoate","CCCCCCC(=O)Oc1c(cc(cc1Br)C#N)Br",0.029,2,"Bluegill","training set",107.4251,5.02529,9.591722687,0]
["LC50","2,2',5,5'-Tetrachlorobiphenyl","c1cc(c(cc1Cl)c2cc(ccc2Cl)Cl)Cl",0.03,2,"Fathead Minnow","training set",46.85179963,6.0156,23.5045419,0]
["LC50","Tolylfluanid","Cc1ccc(cc1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C",0.03,2,"Rainbow Trout","training set",50.45234871,3.51311,9.151512801,0]
["LC50","Malachite green","CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccccc3.[Cl-]",0.0305,2,"Bluegill","training set",25.7199606,3.92227,35.48918858,0]
["LC50","Ethalfluralin","CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.032,2,"Bluegill","training set",31.68394946,3.78918,0.956793391,0]
["LC50","N-Benzoyl-N-(3,4-dichlorophenyl)-L-alanine ethyl ester","Clc2ccc(N(C(=O)c1ccccc1)C(C(=O)OCC)C)cc2Cl",0.032,2,"Rainbow Trout","training set",42.10928722,5.35278,18.46000806,0]
["LC50","Binapacryl","CCC(C)c1cc(cc(c1OC(=O)C=C(C)C)[N+](=O)[O-])[N+](=O)[O-]",0.033,2,"Bluegill","training set",28.36677482,4.26697,2.158338871,0]
["LC50","Oxythioquinox (Chinomethionat)","Cc1ccc2c(c1)nc3c(n2)sc(=O)s3",0.0334,2,"Bluegill","training set",28.74993571,2.24699,12.27153376,0]
["LC50","2,2',5-Trichloro-1,1'-biphenyl","Clc2ccc(Cl)cc2c1c(Cl)cccc1",0.0338,2,"Fathead Minnow","training set",38.13884972,5.3622,23.49776324,0]
["LC50","Juglone","c1cc2c(c(c1)O)C(=O)C=CC2=O",0.034,2,"Rainbow Trout","training set",15.32340711,1.22198,6.509722222,0.04121]
["LC50","Spiromesifen","Cc1cc(c(c(c1)C)C2=C(C3(CCCC3)OC2=O)OC(=O)C(C)(C)C)C",0.034,2,"Bluegill","training set",29.09787614,4.04655,8.199115463,0]
["LC50","S-{4-[(Dimethoxyphosphorothioyl)sulfanyl]benzyl} O,O-dimethyl phosphorodithioate (","COP(=S)(OC)SCc1ccc(cc1)SP(=S)(OC)OC",0.034,2,"Rainbow Trout","training set",59.9097159,3.48129,12.5610505,0]
["LC50","Fluazinam","c1c(cnc(c1Cl)Nc2c(cc(c(c2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",0.036,2,"Rainbow Trout","training set",57.975962,6.18378,-5.632472798,0.02796]
["LC50","Bromethalin","CN(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F)c2c(cc(cc2Br)Br)Br",0.038,2,"Rainbow Trout","training set",165.4582218,7.09779,4.815686977,0]
["LC50","Imiprothrin","CC(=C[C@@H]1[C@H](C1(C)C)C(=O)OCN2C(=O)CN(C2=O)CC#C)C",0.038,2,"Rainbow Trout","training set",26.81783674,1.86257,9.375199081,0]
["LC50","alpha,alpha'-Dichloro-p-xylene","c1cc(ccc1CCl)CCl",0.039,2,"Fathead Minnow","training set",25.42589982,2.4852,12.13465706,0]
["LC50","Triclocarban","c1cc(ccc1NC(=O)Nc2ccc(c(c2)Cl)Cl)Cl",0.04,2,"Bluegill","training set",43.63327936,6.08897,19.86207784,0.05626]
["LC50","1-Indole-3-butanethioic acid, S-phenyl ester","c1ccc(cc1)SC(=O)CCCc2c[nH]c3c2cccc3",0.04,2,"Bluegill","training set",28.26220238,4.39977,26.3690765,0.02128]
["LC50","Demeton","CCOP(=O)(OCC)SCCSCC",0.042,2,"Bluegill","training set",34.22932698,2.6738,0,0]
["LC50","DDD","c1cc(ccc1C(c2ccc(cc2)Cl)C(Cl)Cl)Cl",0.042,2,"Bluegill","training set",48.85179963,5.9123,24.88341717,0]
["LC50","Fluthiacet-methyl","COC(=O)CSc1cc(c(cc1Cl)F)/N=c2/n3n(c(=O)s2)CCCC3",0.043,2,"Rainbow Trout","training set",49.87384813,3.47597,6.552682026,0]
["LC50","Hydroquinone","c1cc(ccc1O)O",0.044,2,"Rainbow Trout","training set",9.548938071,1.46839,6.042222222,0.11833]
["LC50","1,4-Benzoquinone","C1=CC(=O)C=CC1=O",0.045,2,"Rainbow Trout","training set",9.548938071,0.33687,4.767777778,0]
["LC50","Polixetonium chloride","CCC[N+](C)(C)CC[N+](C)(C)CCO.[Cl-].[Cl-]",0.047,2,"Rainbow Trout","training set",15.49442964,0.5415,0,0.03413]
["LC50","Dichlone","c1ccc2c(c1)C(=O)C(=C(C2=O)Cl)Cl",0.049,2,"Rainbow Trout","training set",30.97483789,2.64938,10.06102111,0]
["LC50","NALED","COP(=O)(OC)OC(C(Cl)(Cl)Br)Br",0.049,2,"Rainbow Trout","training set",123.6903713,2.6712,0,0]
["LC50","2,5-Diphenylfuran","c1ccc(cc1)c2ccc(o2)c3ccccc3",0.05,2,"Fathead Minnow","training set",17.77446904,4.63649,28.31092593,0]
["LC50","DDE","Clc1ccc(cc1)C(c2ccc(Cl)cc2)C",0.05,2,"Bluegill","training set",31.42589982,5.1285,23.96366128,0]
["LC50","Dienochlor","C1(=C(C(C(=C1Cl)Cl)(C2(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl",0.05,2,"Rainbow Trout","training set",97.12949908,7.43036,16.18753303,0]
["LC50","Difethialone","c1ccc2c(c1)CC(CC2c3c(c4ccccc4sc3=O)O)c5ccc(cc5)c6ccc(cc6)Br",0.051,2,"Rainbow Trout","training set",85.9347819,8.63088,45.42893065,0.01259]
["LC50","Methyl isothiocyanate","CN=C=S",0.0512,2,"Rainbow Trout","training set",10.48773334,-0.2075,2.731481481,0]
["LC50","Aldicarb","CC(C)(/C=N/OC(=O)NC)SC",0.052,2,"Bluegill","training set",20.39665171,1.21748,1.202158184,0.04744]
["LC50","alpha-Bromo-2',5'-dimethoxyacetophenone","COc1ccc(c(c1)C(=O)CBr)OC",0.053,2,"Fathead Minnow","training set",59.5814979,2.24979,7.412704239,0]
["LC50","Tetramine","C1N2CN3CN(S2(=O)=O)CN1S3(=O)=O",0.056,2,"Rainbow Trout","training set",30.79330342,-1.4124,0,0]
["LC50","3,3?5,5?Tetrabromobisphenol A","CC(C)(c1cc(c(c(c1)Br)O)Br)c2cc(c(c(c2)Br)O)Br",0.06,2,"Fathead Minnow","training set",195.5813012,6.61159,17.61390297,0.04224]
["LC50","Bromoxynil octanoate","CCCCCCCC(=O)Oc1c(cc(cc1Br)C#N)Br",0.061,2,"Bluegill","training set",108.4251,5.41539,9.619322198,0]
["LC50","4-Decylaniline","CCCCCCCCCCc1ccc(cc1)N",0.063,2,"Fathead Minnow","training set",17.3599803,6.06029,10.58583951,0.04458]
["LC50","Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]",0.064,2,"Rainbow Trout","training set",24.3599803,6.6246,12.37385254,0]
["LC50","Benfluralin","CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.065,2,"Bluegill","training set",31.68394946,4.08699,-2.932831921,0]
["LC50","Captan","C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl",0.065,2,"Fathead Minnow","training set",47.17552113,3.07358,4.569274796,0]
["LC50","Tridecylamine","CCCCCCCCCCCCCN",0.0654,2,"Fathead Minnow","training set",14.3599803,4.2561,0,0.05357]
["LC50","2-Propen-1-aminium, N,N-dimethyl-N-2-propenyl-, chloride, homopolymer","C[N+](C)(CC=C)CC=C.[Cl-]",0.066,2,"Rainbow Trout","training set",9.359980301,1.28718,11.22444444,0]
["LC50","4,6-Dinitro-o-cresol (DNOC)","Cc1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",0.066,2,"Rainbow Trout","training set",18.59230578,1.94181,0.291851852,0.04873]
["LC50","3-Iodo-2-propynyl butylcarbamate","CCCCNC(=O)OCC#CI",0.067,2,"Rainbow Trout","training set",124.547581,1.58618,5.267896573,0.04161]
["LC50","2-Methyl-3(2H)-isothiazolone","Cn1c(=O)ccs1",0.07,2,"Rainbow Trout","training set",14.26220238,-0.34842,3.946244856,0]
["LC50","Ethion","CCOP(=S)(OCC)SCSP(=S)(OCC)OCC",0.073,2,"Bluegill","training set",57.9097159,4.3465,0,0]
["LC50","Hydramethylnon","CC1(CNC(=NN=C(/C=C/c2ccc(cc2)C(F)(F)F)/C=C/c3ccc(cc3)C(F)(F)F)NC1)C",0.075,2,"Fathead Minnow","training set",45.45218604,5.23187,15.79490869,0.03442]
["LC50","Aminocarb","Cc1cc(ccc1N(C)C)OC(=O)NC",0.075,2,"Fathead Minnow","training set",17.26889867,2.1794,7.819965514,0.03472]
["LC50","Aspon","CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC",0.076,2,"Rainbow Trout","training set",48.42867886,4.4996,0,0]
["LC50","O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate","CCOP(=S)(c1ccccc1)Oc2ccc(cc2)[N+](=O)[O-]",0.0786,2,"Fathead Minnow","training set",36.23602328,3.93668,18.26360661,0]
["LC50","Symclosene","c1(=O)n(c(=O)n(c(=O)n1Cl)Cl)Cl",0.08,2,"Rainbow Trout","training set",38.54219773,1.32539,-1.309989712,0]
["LC50","Phoxim","CCOP(=S)(OCC)O/N=C(C#N)/c1ccccc1",0.082,2,"Bluegill","training set",33.82153455,2.96519,12.28816201,0]
["LC50","Fipronil","c1c(cc(c(c1Cl)n2c(c(c(n2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F",0.083,2,"Bluegill","training set",58.78030793,5.29938,0.901670481,0.05794]
["LC50","TETRACHLOROPHENOL","c1c(c(c(c(c1Cl)Cl)O)Cl)Cl",0.085,2,"Rainbow Trout","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","heptachloronorbornene","C1=CC2(C(C1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl",0.0856,2,"Fathead Minnow","training set",67.99064935,4.40639,5.527487997,0]
["LC50","2-Amino-4,5-dimethylphenol","Oc1cc(c(cc1N)C)C",0.087,2,"Bluegill","training set",11.13444934,1.40103,6.225185185,0.11923]
["LC50","3,5-Dimethyl-4-aminophenol","Cc1cc(cc(c1N)C)O",0.087,2,"Bluegill","training set",11.13444934,2.56403,6.210185185,0.11923]
["LC50","Dinoseb","CCC(C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-]",0.088,2,"Fathead Minnow","training set",21.59230578,3.37258,0.666851852,0.03736]
["LC50","1,2,4,5-Tetrachlorobenzene","c1c(c(cc(c1Cl)Cl)Cl)Cl",0.089,2,"Fathead Minnow","training set",40.85179963,4.3002,11.71631001,0]
["LC50","Sabadilla alkaloids","CC=C(C)/C(=O)O[C@H]1CC[C@]2([C@H]3[C@@]1(O[C@@]24C[C@]5([C@@H]6CN7C[C@H](CC[C@H]7[C@@]([C@]6([C@H](C[C@]5([C@@H]4CC3)O)O)O)(C)O)C)O)O)C",0.089,2,"Bluegill","training set",49.33020162,1.15128,1.578410703,0.07173]
["LC50","Methylene bis(thiocyanate)","C(SC#N)SC#N",0.089,2,"Rainbow Trout","training set",19.97546668,1.43867,4.435185185,0]
["LC50","Hexachlorobutadiene","C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl",0.09,2,"Fathead Minnow","training set",56.27769945,4.60978,7.605198903,0]
["LC50","dioctyl benzene-1,4-dicarboxylate","CCCCCCCCOC(=O)c1ccc(cc1)C(=O)OCCCCCCCC",0.092,2,"Fathead Minnow","training set",31.09787614,6.68959,6.79548419,0]
["LC50","3'-Chloro-3-nitrosalicylanilide","Clc2cc(NC(=O)c1cccc([N+]([O-])=O)c1O)ccc2",0.092,2,"Rainbow Trout","training set",31.53078665,3.63358,11.05512415,0.05706]
["LC50","Pentabromophenol","c1(c(c(c(c(c1Br)Br)Br)Br)Br)O",0.093,2,"Fathead Minnow","training set",229.064923,5.57529,9.156270576,0.03782]
["LC50","1-Hexadecanaminium, N,N,N-trimethyl-, chloride","CCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]",0.1,2,"Bluegill","training set",20.3599803,6.1739,0,0]
["LC50","Di-n-hexyl phthalate (DnHP)","CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC",0.1,2,"Fathead Minnow","training set",27.09787614,5.12919,6.342393111,0]
["LC50","Diisononyl Phthalate","CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",0.1,2,"Fathead Minnow","training set",33.09787614,7.18159,6.44306394,0]
["LC50","Amines, tri-C8-10-alkyl","CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC",0.1,2,"Rainbow Trout","training set",28.3599803,9.5402,0,0]
["LC50","Pentachloronitrobenzene","c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]",0.1,2,"Bluegill","training set",54.47366791,5.28269,7.142146776,0]
["LC50","2,3,6-Trinitrotoluene","O=[N+]([O-])c1c(ccc([N+]([O-])=O)c1C)[N+]([O-])=O",0.1,2,"Fathead Minnow","training set",21.72675512,2.19471,-0.821481481,0]
["LC50","Lactofen","CCOC(=O)C(C)OC(=O)c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F",0.1,2,"Bluegill","training set",49.00034588,5.15478,2.729592985,0]
["LC50","1-Dodecanamine","CCCCCCCCCCCCN",0.103,2,"Fathead Minnow","training set",13.3599803,3.866,0,0.05744]
["LC50","Diphenyl disulfide","c1ccc(cc1)SSc2ccccc2",0.11,2,"Fathead Minnow","training set",26.25550608,3.91909,25.74522634,0]
["LC50","Menadione","CC1=CC(=O)c2ccccc2C1=O",0.11,2,"Fathead Minnow","training set",14.54893807,1.90648,9.716018519,0]
["LC50","2,3,5,6-TETRACHLORO-4-(METHYLSULFONYL) PYRIDINE","CS(=O)(=O)C1C(C(NC(C1Cl)Cl)Cl)Cl",0.11,2,"Rainbow Trout","training set",52.88847104,2.4282,0,0.0502]
["LC50","m-Cumenyl methylcarbamate","CC(C)c1cccc(c1)OC(=O)NC",0.11,2,"Bluegill","training set",15.90891837,2.62698,8.836652494,0.03587]
["LC50","Methiocarb","Cc1cc(cc(c1SC)C)OC(=O)NC",0.11,2,"Bluegill","training set",23.03667141,1.76932,8.151834425,0.03417]
["LC50","1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCCCC",0.11,2,"Bluegill","training set",27.09787614,4.98509,6.327602504,0]
["LC50","dioctyl benzene-1,3-dicarboxylate","CCCCCCCCOC(=O)c1cccc(c1)C(=O)OCCCCCCCC",0.113,2,"Fathead Minnow","training set",31.09787614,6.68959,6.663103237,0]
["LC50","4-Octylaniline","CCCCCCCCc1ccc(cc1)N",0.119,2,"Fathead Minnow","training set",15.3599803,5.28009,10.54452372,0.0502]
["LC50","2,2',4,4'-Tetrachlorobiphenyl","c1cc(c(cc1Cl)Cl)c2ccc(cc2Cl)Cl",0.12,2,"Bluegill","training set",46.85179963,6.0156,23.46079795,0]
["LC50","Manool","CC1(CCC[C@]2([C@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)C)C",0.12,2,"Fathead Minnow","training set",21.77446904,5.35478,11.26948944,0.01984]
["LC50","Ditridecyl phthalate","CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",0.12,2,"Fathead Minnow","training set",41.09787614,10.59059,6.58341439,0]
["LC50","DICOFOL","c1cc(ccc1C(c2ccc(cc2)Cl)(C(Cl)(Cl)Cl)O)Cl",0.124,2,"Rainbow Trout","training set",59.33921857,5.0257,22.43385067,0.02904]
["LC50","1,2,3,5-Tetrachlorobenzene","c1c(cc(c(c1Cl)Cl)Cl)Cl",0.13,2,"Fathead Minnow","training set",40.85179963,4.3002,11.70131001,0]
["LC50","Diisooctyl phthalate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",0.13,2,"Bluegill","training set",31.09787614,6.40139,6.398598346,0]
["LC50","Cadusafos","CCC(C)SP(=O)(OCC)SC(C)CC",0.132,2,"Rainbow Trout","training set",34.45485795,4.2144,0,0]
["LC50","4-Nonylphenol, branched","CC(C)CCCCCCc1ccc(cc1)O",0.1351,2,"Bluegill","training set",16.77446904,4.91179,9.275079373,0.02635]
["LC50","Bromo-3-chloro-5,5-dimethylhydantoin","CC1(C(=O)N(C(=O)N1Br)Cl)C",0.14,2,"Rainbow Trout","training set",64.23993937,1.09089,-0.076496056,0]
["LC50","Anilazine","c1ccc(c(c1)Nc2nc(nc(n2)Cl)Cl)Cl",0.14,2,"Rainbow Trout","training set",40.57877093,4.58068,13.3762909,0.03697]
["LC50","2,3,4,6-Tetrachlorophenol","c1c(c(c(c(c1Cl)Cl)Cl)O)Cl",0.14,2,"Bluegill","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Trichloronat","CCOP(=S)(CC)Oc1cc(c(cc1Cl)Cl)Cl",0.14,2,"Rainbow Trout","training set",53.46595463,6.18128,10.60963337,0]
["LC50","Cyazofamid","Cc1ccc(cc1)c2c(nc(n2S(=O)(=O)N(C)C)C#N)Cl",0.14,2,"Bluegill","training set",37.82956222,1.82431,12.59816636,0]
["LC50","2,4,5-Trichlorophenoxyacetic acid","c1c(c(cc(c1Cl)Cl)Cl)OCC(=O)O",0.15,2,"Rainbow Trout","training set",39.46225683,3.84488,8.106276543,0.04741]
["LC50","Diclofop methyl","CC(C(=O)OC)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl",0.15,2,"Bluegill","training set",40.52377596,5.96147,18.16955827,0]
["LC50","2,2'-Methylenebis(3,4,6-trichlorophenol) monosodium salt","c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)[O-])O)Cl.[Na+]",0.155,2,"Rainbow Trout","training set",68.82663752,7.1144,15.01426564,0.03041]
["LC50","Zoxamide","CCC(C)(C(=O)CCl)NC(=O)c1cc(c(c(c1)Cl)C)Cl",0.156,2,"Rainbow Trout","training set",45.0477681,3.69621,8.701422068,0.02855]
["LC50","2,4,4'-Trichlorobiphenyl","c1cc(ccc1c2ccc(cc2Cl)Cl)Cl",0.16,2,"Fathead Minnow","training set",38.13884972,5.3622,23.45738049,0]
["LC50","NSC76676","c1c(cc(c2c1noc2)[N+](=O)[O-])[N+](=O)[O-]",0.16,2,"Fathead Minnow","training set",19.95228608,1.92409,2.534992441,0]
["LC50","1,3-Dibromo-5,5-dimethylhydantoin","CC1(C(=O)N(C(=O)N1Br)Br)C",0.16,2,"Rainbow Trout","training set",99.78508026,1.24699,-0.01408179,0]
["LC50","Dazomet","CN1CN(C(=S)SC1)C",0.16,2,"Rainbow Trout","training set",21.97546668,0.7967,1.896388889,0]
["LC50","DEHP, Di(2-ethylhexyl)phthalate","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.16,2,"Fathead Minnow","training set",31.09787614,6.40139,6.468531202,0]
["LC50","Dithianon","c1ccc2c(c1)c(=O)c3=c(c2=O)sc(c(s3)C#N)C#N",0.165,2,"Fathead Minnow","training set",34.52440475,2.93455,14.41259291,0]
["LC50","1,2-Benzisothiazol-3(2H)-one, 2-butyl-","CCCCn1c(=O)c2ccccc2s1",0.167,2,"Rainbow Trout","training set",21.26220238,1.78919,10.7943328,0]
["LC50","1,2-Benzisothiazolin-3-one","c1ccc2c(c1)c(=O)[nH]s2",0.167,2,"Rainbow Trout","training set",17.26220238,0.83858,10.24756173,0.04939]
["LC50","MGK-264","CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3",0.1687,2,"Rainbow Trout","training set",21.90891837,3.16998,4.558025951,0]
["LC50","Propachlor","CC(C)N(c1ccccc1)C(=O)CCl",0.17,2,"Rainbow Trout","training set",22.84739924,3.42778,11.11795924,0]
["LC50","Akton","CCOP(=S)(OCC)O/C(=C/Cl)/c1cc(ccc1Cl)Cl",0.17,2,"Bluegill","training set",57.24042367,5.33259,14.31970518,0]
["LC50","Bifenox","COC(=O)c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)Cl",0.18,2,"Rainbow Trout","training set",41.65822529,4.80868,12.39672463,0]
["LC50","1,2,3,4,7,7-Hexachloronorbornadiene","C1=CC2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl",0.188,2,"Fathead Minnow","training set",59.27769945,4.24048,9.383621399,0]
["LC50","3-Chloro-2-chloromethyl-1-propene","C=C(CCl)CCl",0.189,2,"Fathead Minnow","training set",21.42589982,1.94639,5.361454047,0]
["LC50","Sulfluramid","CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F",0.189,2,"Fathead Minnow","training set",64.57142177,4.8446,0,0.03381]
["LC50","Kresoxim-methyl","Cc1ccccc1OCc2ccccc2/C(=NOC)/C(=O)OC",0.19,2,"Rainbow Trout","training set",26.45785644,3.26701,17.94267792,0]
["LC50","Adogen 283","CC(C)CCCCCCCCCCNCCCCCCCCCCC(C)C",0.19,2,"Rainbow Trout","training set",27.3599803,8.9098,0,0.01481]
["LC50","Propetamphos","CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C",0.191,2,"Bluegill","training set",32.23602328,1.80768,1.600089723,0.03377]
["LC50","Pendimethalin","CCC(CC)Nc1c(cc(c(c1[N+](=O)[O-])C)C)[N+](=O)[O-]",0.199,2,"Bluegill","training set",24.17781705,3.49414,1.937225057,0.02921]
["LC50","Oxyfluorfen","CCOc1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F",0.2,2,"Bluegill","training set",39.67693877,6.03858,7.316085241,0]
["LC50","Bromofenoxim","c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O/N=C/c2cc(c(c(c2)Br)O)Br",0.2,2,"Rainbow Trout","training set",116.2429367,4.82487,9.987378155,0.02589]
["LC50","2,3,4,5-Tetrachlorophenol","c1c(c(c(c(c1Cl)Cl)Cl)Cl)O",0.205,2,"Rainbow Trout","training set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","Fenazaflor","c1ccc(cc1)OC(=O)n2c3cc(c(cc3nc2C(F)(F)F)Cl)Cl",0.21,2,"Rainbow Trout","training set",46.20093091,5.97706,11.3115786,0]
["LC50","BUTYLATE","CCSC(=O)N(CC(C)C)CC(C)C",0.21,2,"Bluegill","training set",21.26220238,2.90659,0.527685185,0]
["LC50","Undecylamine","CCCCCCCCCCCN",0.21,2,"Fathead Minnow","training set",12.3599803,3.4759,0,0.0619]
["LC50","Pindone","CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O",0.21,2,"Rainbow Trout","training set",19.32340711,2.26539,6.346113946,0]
["LC50","2,6-Diphenylpyridine","c1ccc(cc1)c2cccc(n2)c3ccccc3",0.212,2,"Fathead Minnow","training set",18.3599803,4.91759,30.95342593,0]
["LC50","Sodium dichloroisocyanurate","c1(=O)[n-]c(=O)n(c(=O)n1Cl)Cl.[Na+]",0.217,2,"Rainbow Trout","training set",29.82924783,1.24329,-1.956659808,0]
["LC50","Isoxadifen-ethyl","CCOC(=O)C1=NOC(C1)(c2ccccc2)c3ccccc3",0.22,2,"Bluegill","training set",24.68338741,2.92969,21.44769668,0]
["LC50","2-Chloro-4-phenylphenol","c1ccc(cc1)c2ccc(cc2Cl)O",0.22,2,"Bluegill","training set",22.48741894,4.13159,19.94011562,0.03358]
["LC50","Tris(2,3-dibromopropyl)phosphate","C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br",0.22,2,"Rainbow Trout","training set",288.2968347,4.6395,0,0]
["LC50","1,3,5-Trichloro-2,4-dinitrobenzene","c1c(c(c(c(c1Cl)[N+](=O)[O-])Cl)[N+](=O)[O-])Cl",0.222,2,"Fathead Minnow","training set",41.95668647,3.74309,3.368251029,0]
["LC50","PHENANTHRENE","c1ccc2c(c1)ccc3c2cccc3",0.234,2,"Bluegill","training set",14,3.993,26.66666667,0]
["LC50","1,3-Dichloropropene","C(/C=C/Cl)Cl",0.239,2,"Fathead Minnow","training set",20.42589982,1.90389,4.530435528,0]
["LC50","Cyanogen bromide","C(#N)Br",0.24,2,"Bluegill","training set",46.61807109,0.92859,1.983796296,0]
["LC50","Sodium dichloroisocyanurate dihydrate","C1(NC(=O)N(C(=O)N1Cl)Cl)[O-].O.O.[Na+]",0.24,2,"Rainbow Trout","training set",29.82924783,-1.01691,-1.004007202,0.07024]
["LC50","Alachlor","CCc1cccc(c1N(COC)C(=O)CCl)CC",0.24,2,"Rainbow Trout","training set",27.62186828,3.74808,9.943458102,0]
["LC50","NSC520046","Cn1c(=O)c2ccccc2s1",0.24,2,"Rainbow Trout","training set",18.26220238,0.61889,10.50746914,0]
["LC50","Tetraethyl pyrophosphate","CCOP(=O)(OCC)OP(=O)(OCC)OCC",0.24,2,"Fathead Minnow","training set",33.72211085,1.4052,0,0]
["LC50","Clodinafop-propargyl","C[C@H](C(=O)OCC#C)Oc1ccc(cc1)Oc2c(cc(cn2)Cl)F",0.24,2,"Bluegill","training set",36.67285049,4.92516,17.16636602,0]
["LC50","2,4,5-TRICHLOROPHENOL","c1c(c(cc(c1Cl)Cl)Cl)O",0.249,2,"Rainbow Trout","training set",33.91331876,3.72299,8.750473251,0.06203]
["LC50","Triclosan","c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl",0.25,2,"Fathead Minnow","training set",41.68778779,6.01608,17.52365045,0.03396]
["LC50","Paraoxon","CCOP(=O)(OCC)Oc1ccc(cc1)[N+](=O)[O-]",0.25,2,"Fathead Minnow","training set",28.65720831,2.59559,5.444513399,0]
["LC50","Chlorophacinone","c1ccc(cc1)C(c2ccc(cc2)Cl)C(=O)C3C(=O)c4ccccc4C3=O",0.252,2,"Rainbow Trout","training set",37.03635701,4.68809,26.34788637,0]
["LC50","Hexaflumuron","c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2)Cl)OC(C(F)F)(F)F)Cl)F",0.2556,2,"Bluegill","training set",56.48153236,5.66828,-0.453601853,0.05063]
["LC50","Buprofezin","CC(C)N1/C(=N/C(C)(C)C)/SCN(C1=O)c2ccccc2",0.26,2,"Bluegill","training set",28.98216298,4.30728,12.14703418,0]
["LC50","2,3,5,6-Tetrachloroaniline","c1c(c(c(c(c1Cl)Cl)N)Cl)Cl",0.27,2,"Fathead Minnow","training set",42.21177993,4.99069,9.793717421,0.10549]
["LC50","1,2-Diphenylhydrazine","c1ccc(cc1)NNc2ccccc2",0.27,2,"Bluegill","training set",14.7199606,3.72569,22.11148148,0.05714]
["LC50","Pyriproxyfen","CC(COc1ccc(cc1)Oc2ccccc2)Oc3ccccn3",0.27,2,"Bluegill","training set",26.68338741,6.12697,27.41599576,0]
["LC50","Quinoxyfen","c1cc(ccc1Oc2ccnc3c2c(cc(c3)Cl)Cl)F",0.27,2,"Rainbow Trout","training set",38.06239329,6.04007,20.01292338,0]
["LC50","AROCLOR 1248","c1c(cc(cc1Cl)Cl)c2cc(cc(c2)Cl)Cl",0.278,2,"Bluegill","training set",46.85179963,6.0156,23.45785539,0]
["LC50","Butachlor","CCCCOCN(c1c(cccc1CC)CC)C(=O)CCl",0.28,2,"Fathead Minnow","training set",30.62186828,4.91838,10.08802598,0]
["LC50","Adamantane","C1C2CC3CC1CC(C2)C3",0.285,2,"Fathead Minnow","training set",10,2.8326,0,0]
["LC50","1-Methyl-N-[2-(4-methyl-2-pentanyl)-3-thienyl]-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide","O=C(Nc1c(scc1)C(C)CC(C)C)c2cn(nc2C(F)(F)F)C",0.29,2,"Fathead Minnow","training set",36.48829539,5.58958,4.706991856,0.02529]
["LC50","Butyl(2,4-dichlorophenoxy) acetate","CCCCOC(=O)COc1ccc(cc1Cl)Cl",0.29,2,"Bluegill","training set",34.74930692,4.45018,9.376322261,0]
["LC50","Methyl amino-4-phenol (same as p-methylaminophenol)","Oc1ccc(NC)cc1",0.29556,2,"Rainbow Trout","training set",10.13444934,1.80449,8.226203704,0.0963]
["LC50","Isopimarol","CC1(CCC2C(=CCC3C2(CCCC3(C)CO)C)C1)C=C",0.3,2,"Rainbow Trout","training set",21.77446904,4.96628,10.4839887,0.01984]
["LC50","Pimarol","CC1(CCC2C(=C1)CCC3C2(CCCC3(C)CO)C)C=C",0.3,2,"Rainbow Trout","training set",21.77446904,4.96628,10.43435056,0.01984]
["LC50","Etoxazole","CCOc1cc(ccc1C2COC(=N2)c3c(cccc3F)F)C(C)(C)C",0.3,2,"Bluegill","training set",30.91300665,5.05459,10.85303586,0]
["LC50","2,4-D-2-butoxymethylethyl ester","CCCCOC(C)COC(=O)COc1ccc(cc1Cl)Cl",0.304,2,"Rainbow Trout","training set",39.52377596,4.85528,9.224358676,0]
["LC50","Ronnel","COP(=S)(OC)Oc1cc(c(cc1Cl)Cl)Cl",0.305,2,"Fathead Minnow","training set",53.24042367,4.71429,10.12209303,0]
["LC50","C8-18-Alkydimethylbenzyl ammonium chlorides","CCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]",0.31,2,"Bluegill","training set",20.3599803,5.0642,12.3313835,0]
["LC50","Dichlorophene","c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O",0.31,2,"Fathead Minnow","training set",33.97483789,4.2331,16.41803533,0.06009]
["LC50","Chloromethyl styrene","C=Cc1cccc(c1)CCl",0.31,2,"Fathead Minnow","training set",17.71294991,2.54619,16.83602503,0]
["LC50","Fenoxaprop ethyl","CCOC(=O)C(C)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl",0.31,2,"Bluegill","training set",36.94527539,6.24456,16.46312513,0]
["LC50","Potassium dichloroisocyanurate","c1(nc(=O)n(c(=O)n1Cl)Cl)[O-].[K+]",0.316,2,"Rainbow Trout","training set",29.82924783,-0.63642,-1.956659808,0]
["LC50","Benzalkonium chloride","CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]",0.32,2,"Bluegill","training set",22.3599803,5.8444,12.35529135,0]
["LC50","Allyl alcohol","C=CCO",0.32,2,"Fathead Minnow","training set",4.774469036,0.09089,4.659722222,0.11833]
["LC50","Aramite","CC(COc1ccc(cc1)C(C)(C)C)OS(=O)OCCCl",0.32,2,"Rainbow Trout","training set",37.93857909,4.20159,10.15557334,0]
["LC50","2,4,6-Trichlorophenol","c1c(cc(c(c1Cl)O)Cl)Cl",0.32,2,"Bluegill","training set",33.91331876,3.72299,8.735473251,0.06203]
["LC50","Phenol, 2,3,4,5-tetrachloro-6-methoxy-","Clc1c(O)c(OC)c(Cl)c(Cl)c1Cl",0.32,2,"Rainbow Trout","training set",45.4007377,4.38499,6.773995199,0.05207]
["LC50","2,3-Dinitrotoluene","Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]",0.33,2,"Bluegill","training set",16.81783674,1.86562,3.382592593,0]
["LC50","Clorophene","c1ccc(cc1)Cc2cc(ccc2O)Cl",0.33,2,"Bluegill","training set",23.48741894,3.8741,20.13903514,0.03105]
["LC50","Amitraz","Cc1ccc(c(c1)C)/N=C/N(C)/C=N/c2ccc(cc2C)C",0.34,2,"Bluegill","training set",23.0799409,3.27447,22.88039875,0]
["LC50","Indoxacarb","COC(=O)[C@]12Cc3cc(ccc3C1=NN(CO2)C(=O)N(c4ccc(cc4)OC(F)(F)F)C(=O)OC)Cl",0.352,2,"Rainbow Trout","training set",54.72030648,4.61837,8.776534256,0]
["LC50","4-Dimethylamino-3,5-xylenol","Cc1cc(cc(c1N(C)C)C)O",0.36,2,"Bluegill","training set",13.13444934,2.46663,7.308703704,0.03825]
["LC50","Triclopyr-butotyl","CCCCOCCOC(=O)COc1c(cc(c(n1)Cl)Cl)Cl",0.36,2,"Bluegill","training set",47.59670617,4.51518,6.111629288,0]
["LC50","2-Tridecanone","CCCCCCCCCCCC(=O)C",0.36,2,"Fathead Minnow","training set",14.77446904,4.73019,0.340690551,0]
["LC50","3-(4-tert-Butylphenoxy)benzaldehyde","CC(C)(C)c1ccc(cc1)Oc2cccc(c2)C=O",0.366,2,"Fathead Minnow","training set",20.54893807,5.05808,19.3105485,0]
["LC50","2,3,5,6-Tetra chloronitrobenzene","c1c(c(c(c(c1Cl)Cl)[N+](=O)[O-])Cl)Cl",0.37,2,"Rainbow Trout","training set",45.760718,4.62929,7.418532236,0]
["LC50","Fluazifop butyl","CCCCOC(=O)C(C)Oc1ccc(cc1)Oc2ccc(cn2)C(F)(F)F",0.37,2,"Fathead Minnow","training set",34.96398886,5.89767,8.555970639,0]
["LC50","Methomyl","C/C(=NOC(=O)NC)/SC",0.37,2,"Bluegill","training set",18.39665171,0.78648,0.507592593,0.06]
["LC50","Butralin","CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]",0.37,2,"Rainbow Trout","training set",25.17781705,4.29079,2.862871788,0.02742]
["LC50","Sertraline","CN[C@H]1CC[C@H](c2c1cccc2)c3ccc(c(c3)Cl)Cl",0.38,2,"Rainbow Trout","training set",35.78588012,4.8218,24.04623668,0.02327]
["LC50","Acetochlor","CCc1cccc(c1N(COCC)C(=O)CCl)C",0.38,2,"Rainbow Trout","training set",27.62186828,3.65851,9.749184435,0]
["LC50","2,4-DNP","c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])O",0.39,2,"Rainbow Trout","training set",17.59230578,1.85908,0.919259259,0.05403]
["LC50","4,4'-Sulfinylbis(2-aminobutanoic acid)","O=S(CCC(C(=O)O)N)CCC(N)C(=O)O",0.393,2,"Fathead Minnow","training set",26.72005882,-0.56131,-2.215980201,0.19261]
["LC50","Dinonylnaphthalenesulfonic acid, Ammonium salt","CCCCCCCCCc1ccc2c(c1)cc(cc2S(=O)(=O)[O-])CCCCCCCCC.[NH4+]",0.4,2,"Rainbow Trout","training set",40.45116015,8.84399,13.67763704,0]
["LC50","Pirimiphos-methyl","CCN(CC)c1nc(cc(n1)OP(=S)(OC)OC)C",0.404,2,"Rainbow Trout","training set",34.18151485,2.78261,4.015974129,0]
["LC50","Potassium dodecanoate","CCCCCCCCCCCC(=O)[O-].[K+]",0.41,2,"Bluegill","training set",15.54893807,2.89109,-0.909309449,0]
["LC50","1-Octyn-3-ol","CCCCCC(C#C)O",0.413,2,"Fathead Minnow","training set",9.774469036,1.64039,7.233631897,0.04852]
["LC50","Chlorendate dimethyl","COC(=O)C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OC",0.42,2,"Rainbow Trout","training set",70.37557559,3.57038,2.944758755,0]
["LC50","Tetrachlorvinphos","COP(=O)(OC)O/C(=CCl)/c1cc(c(cc1Cl)Cl)Cl",0.43,2,"Rainbow Trout","training set",58.60008957,4.43879,12.58569068,0]
["LC50","Fluoxastrobin","CO/N=C(c1ccccc1Oc2c(c(ncn2)Oc3ccccc3Cl)F)/C4=NOCCO4",0.435,2,"Rainbow Trout","training set",46.52726043,5.63236,16.51435876,0]
["LC50","alpha,alpha,alpha',alpha'-Tetrabromo-o-xylene","c1ccc(c(c1)C(Br)Br)C(Br)Br",0.437,2,"Fathead Minnow","training set",185.0323632,4.5812,12.99713992,0]
["LC50","Di-n-propyl isocinchomeronate (MGK Repellent 326)","CCCOC(=O)c1ccc(nc1)C(=O)OCCC",0.44,2,"Bluegill","training set",21.45785644,2.18359,3.891986437,0]
["LC50","Quinoline","c1ccc2c(c1)cccn2",0.44,2,"Fathead Minnow","training set",10.3599803,2.63999,16.15212963,0]
["LC50","Phoracetim","CC(=N)NP(=S)(Oc1ccc(cc1)Cl)Oc2ccc(cc2)Cl",0.44,2,"Rainbow Trout","training set",51.47296533,5.63137,21.36626133,0.04762]
["LC50","1,3-Propanediamine, N-(3-aminopropyl)-N-dodecyl-","CCCCCCCCCCCCN(CCCN)CCCN",0.45,2,"Bluegill","training set",22.0799409,3.9069,0,0.07314]
["LC50","2,4-D-butotyl","CCCCOCCOC(=O)COc1ccc(cc1Cl)Cl",0.452,2,"Rainbow Trout","training set",38.52377596,4.46678,9.224962137,0]
["LC50","5-Chloro-2-(4-chlorophenoxy)phenol,","c1cc(ccc1Oc2ccc(cc2O)Cl)Cl",0.46,2,"Fathead Minnow","training set",32.97483789,5.36268,17.58192376,0.03421]
["LC50","Quizalofop-ethyl","CCOC(=O)C(C)Oc1ccc(cc1)Oc2cnc3cc(ccc3n2)Cl",0.46,2,"Bluegill","training set",37.53078665,6.04656,18.7980943,0]
["LC50","Fenoxaprop-P-ethyl","CCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl",0.46,2,"Rainbow Trout","training set",36.94527539,6.24456,16.46312513,0]
["LC50","Dithiopyr","CC(C)Cc1c(c(nc(c1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC",0.46,2,"Rainbow Trout","training set",46.67464514,5.0437,-5.058615993,0]
["LC50","Pentachloropyridine","c1(c(c(nc(c1Cl)Cl)Cl)Cl)Cl",0.466,2,"Fathead Minnow","training set",49.92472984,4.3486,8.185445816,0]
["LC50","Azoxystrobin","CO/C=C(c1ccccc1Oc2cc(ncn2)Oc3ccccc3C#N)/C(=O)OC",0.47,2,"Rainbow Trout","training set",34.95228608,5.38345,21.28451553,0]
["LC50","Fludioxonil","c1cc(c2c(c1)OC(O2)(F)F)c3c[nH]cc3C#N",0.47,2,"Rainbow Trout","training set",23.27298695,2.50759,10.69031226,0.03439]
["LC50","Bendiocarb","CC1(Oc2cccc(c2O1)OC(=O)NC)C",0.47,2,"Bluegill","training set",19.45785644,2.01088,5.993735828,0.03627]
["LC50","Etomidate","CCOC(=O)c1cncn1C(C)c2ccccc2",0.48,2,"Bluegill","training set",20.26889867,3.08069,14.44752583,0]
["LC50","Di-n-butylphtalate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",0.48,2,"Bluegill","training set",23.09787614,3.56879,6.186673805,0]
["LC50","p-Bromodiphenyl ether","c1ccc(cc1)Oc2ccc(cc2)Br",0.48,2,"Fathead Minnow","training set",58.03255983,4.74219,21.48153752,0]
["LC50","Triflumizole","CCCOC/C(=Nc1ccc(cc1C(F)(F)F)Cl)/n2ccnc2",0.48,2,"Bluegill","training set",37.07349226,3.79089,9.151549484,0]
["LC50","1-Phenanthrenecarboxylic acid, chloro-1,2,3,4,4a,9,10,10a- octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C(=O)OC)Cl)C",0.48,2,"Bluegill","training set",32.26188798,5.19849,11.61396534,0]
["LC50","Furanace","c1cc(nc(c1)/C=C/c2ccc(o2)[N+](=O)[O-])CO",0.489,2,"Rainbow Trout","training set",21.81783674,2.42127,12.52595252,0.03236]
["LC50","1,3,5-Trinitrobenzene","c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",0.49,2,"Fathead Minnow","training set",20.72675512,1.55009,-0.073888889,0]
["LC50","Ethofumesate","CCOC1C(c2cc(ccc2O1)OS(=O)(=O)C)(C)C",0.5,2,"Rainbow Trout","training set",29.00009822,3.07228,7.03945258,0]
["LC50","Pencycuron","c1ccc(cc1)NC(=O)N(Cc2ccc(cc2)Cl)C3CCCC3",0.5,2,"Rainbow Trout","training set",32.20737955,5.17528,21.88576156,0.02075]
["LC50","(-)-.beta.-Pinene","CC1([C@H]2CCC(=C)[C@@H]1C2)C",0.502,2,"Fathead Minnow","training set",10,2.92489,5.649560185,0]
["LC50","Dimethyl 3-hydroxyglutaconate dimethyl phosphate","COC(=O)C/C(=C/C(=O)OC)/OP(=O)(OC)OC",0.51,2,"Bluegill","training set",29.84616608,0.20398,-0.750661148,0]
["LC50","Hexythiazox","C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(cc3)Cl",0.53,2,"Bluegill","training set",39.10960162,4.23759,11.3649233,0.02262]
["LC50","2-Chlorobiphenyl","c1ccc(cc1)c2ccccc2Cl",0.54,2,"Rainbow Trout","training set",20.71294991,4.0554,23.41868957,0]
["LC50","1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,5,6,9,10,10a-decahydro- 1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)O)C",0.55,2,"Rainbow Trout","training set",23.54893807,5.43657,6.597669307,0.02042]
["LC50","2,2-Dibromo-3-nitrilopropionamide","C(#N)C(C(=O)N)(Br)Br",0.55,2,"Fathead Minnow","training set",96.01061122,0.54759,1.59850823,0.1225]
["LC50","Fenthion","Cc1cc(ccc1SC)OP(=S)(OC)OC",0.55,2,"Rainbow Trout","training set",36.22932698,2.99181,10.30397574,0]
["LC50","Prodiamine","CCCN(CCC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]",0.552,2,"Bluegill","training set",33.04392976,4.83219,-4.998747166,0.05644]
["LC50","Propanedinitrile","C(C#N)C#N",0.56,2,"Fathead Minnow","training set",5.719960603,0.48987,3.3125,0]
["LC50","Thiobencarb","CCN(CC)C(=O)SCc1ccc(cc1)Cl",0.56,2,"Bluegill","training set",30.97515228,3.12859,12.08578443,0]
["LC50","2-Hydroxy-2-methylpropanenitrile","CC(C)(C#N)O",0.57,2,"Bluegill","training set",7.134449337,0.34709,1.659722222,0.08492]
["LC50","Bifenazate","CC(C)OC(=O)NNc1cc(ccc1OC)c2ccccc2",0.58,2,"Bluegill","training set",25.04336771,4.07018,18.52445901,0.04508]
["LC50","Dibutyl terephthalate","CCCCOC(=O)c1ccc(cc1)C(=O)OCCCC",0.59,2,"Fathead Minnow","training set",23.09787614,3.56879,6.538181884,0]
["LC50","o-Dinitrobenzene","c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",0.6,2,"Fathead Minnow","training set",15.81783674,1.78289,3.983333333,0]
["LC50","p-Dinitrobenzene","c1cc(ccc1[N+](=O)[O-])[N+](=O)[O-]",0.603,2,"Fathead Minnow","training set",15.81783674,1.78289,4.077037037,0]
["LC50","Metiram","C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]",0.607,2,"Fathead Minnow","training set",35.23097276,-0.1708,3.308475057,0.09778]
["LC50","ACENAPHTHENE","c1cc2cccc3c2c(c1)CC3",0.608,2,"Fathead Minnow","training set",12,2.9384,19.20101852,0]
["LC50","Tri-allate","CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl",0.62,2,"Rainbow Trout","training set",46.4010521,4.20318,4.062647987,0]
["LC50","Chlorfenson","c1cc(ccc1OS(=O)(=O)c2ccc(cc2)Cl)Cl",0.62,2,"Rainbow Trout","training set",41.87705996,4.77578,17.49633669,0]
["LC50","Cyanuric acid","c1(nc(nc(n1)O)O)O",0.62,2,"Bluegill","training set",12.40334801,0.16937,-2.125,0.19722]
["LC50","2-(2,4,5-Trichlorophenoxy)propanoic acid, 2-Butoxypropyl ester","CCCCO[C@@H](C)COC(=O)[C@@H](C)Oc1cc(c(cc1Cl)Cl)Cl",0.64,2,"Rainbow Trout","training set",49.23672587,5.89718,9.048827338,0]
["LC50","Crotonaldehyde","C/C=C/C=O",0.65,2,"Rainbow Trout","training set",5.774469036,0.92148,3.881944444,0]
["LC50","Fenoxycarb","CCOC(=O)NCCOc1ccc(cc1)Oc2ccccc2",0.66,2,"Rainbow Trout","training set",25.45785644,4.20337,18.68743743,0.02424]
["LC50","Ethyl-4,4'-dichlorobenzilate","CCOC(=O)C(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)O",0.67,2,"Rainbow Trout","training set",38.74930692,3.45249,17.9648178,0.02613]
["LC50","Fenbuconazole","c1ccc(cc1)C(CCc2ccc(cc2)Cl)(Cn3cncn3)C#N",0.68,2,"Bluegill","training set",33.15287111,4.09209,28.20750213,0]
["LC50","Dimethyl dioctyl ammonium chloride","CCCCCCCC[N+](C)(C)CCCCCCCC.[Cl-]",0.7,2,"Rainbow Trout","training set",19.3599803,5.7838,0,0]
["LC50","Ethoxylated C14-15 alcohols","CCCCCCCCCCCCCCCOCC",0.7,2,"Fathead Minnow","training set",18.77446904,6.1141,0,0]
["LC50","Chlorthion","COP(=S)(OC)Oc1ccc(c(c1)Cl)[N+](=O)[O-]",0.71,2,"Bluegill","training set",40.72344223,3.23579,6.353475057,0]
["LC50","2-Hydroxypropanenitrile","CC(C#N)O",0.71,2,"Fathead Minnow","training set",6.134449337,-0.04301,1.583333333,0.10556]
["LC50","4-Chlorobiphenyl","c1ccc(cc1)c2ccc(cc2)Cl",0.72,2,"Rainbow Trout","training set",20.71294991,4.0554,23.38443008,0]
["LC50","Bensulide","CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",0.72,2,"Rainbow Trout","training set",50.49152936,3.95709,9.241527924,0.02403]
["LC50","Oxydemeton methyl","CCS(=O)CCSP(=O)(OC)OC",0.73,2,"Rainbow Trout","training set",34.00379602,1.7748,0,0]
["LC50","Metaflumizone","c1cc(cc(c1)C(F)(F)F)/C(=N/NC(=O)Nc2ccc(cc2)OC(F)(F)F)/Cc3ccc(cc3)C#N",0.732,2,"Rainbow Trout","training set",48.00112411,6.56938,15.96978314,0.03541]
["LC50","Piperonyl sulfoxide","CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2",0.74,2,"Fathead Minnow","training set",30.45116015,5.82199,8.975755614,0]
["LC50","Fenamidone","C[C@@]1(C(=O)N(C(=N1)SC)Nc2ccccc2)c3ccccc3",0.74,2,"Bluegill","training set",29.98216298,3.78288,22.36002424,0.02181]
["LC50","Triazamate","CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C",0.74,2,"Bluegill","training set",30.89108135,1.83267,0.887943279,0]
["LC50","1-Naphthol","c1ccc2c(c1)cccc2O",0.75,2,"Bluegill","training set",11.77446904,2.91599,15.6287963,0.03914]
["LC50","Trichloroguaiacol","COc1c(c(cc(c1Cl)Cl)Cl)O",0.75,2,"Rainbow Trout","training set",36.68778779,3.73159,7.041121399,0.05379]
["LC50","Phenol, 3,4,5-trichloro-2-methoxy-","Clc1cc(O)c(OC)c(Cl)c1Cl",0.75,2,"Rainbow Trout","training set",36.68778779,3.73159,7.045195473,0.05379]
["LC50","Strychnine","c1ccc2c(c1)[C@]34CCN5[C@H]3C[C@H]6[C@@H]7[C@@H]4N2C(=O)C[C@H]7OCC=C6C5",0.76,2,"Bluegill","training set",27.26889867,2.77967,15.5882057,0]
["LC50","alpha,alpha,alpha-Trifluoro-m-tolualdehyde","c1cc(cc(c1)C(F)(F)F)C=O",0.76,2,"Fathead Minnow","training set",17.28060145,2.14519,3.876157407,0]
["LC50","Methyl trithion","COP(=S)(OC)SCSc1ccc(cc1)Cl",0.76,2,"Rainbow Trout","training set",49.29556089,3.74379,12.7317744,0]
["LC50","Fluorene","c1ccc-2c(c1)Cc3c2cccc3",0.76,2,"Bluegill","training set",13,3.1186,23.06314815,0]
["LC50","5-Chlorosalicylaldehyde","c1cc(c(cc1Cl)C=O)O",0.77,2,"Fathead Minnow","training set",19.26188798,1.82649,7.352379973,0.05654]
["LC50","Terrazole","CCOc1nc(ns1)C(Cl)(Cl)Cl",0.77,2,"Rainbow Trout","training set",42.7610324,2.33989,2.250882202,0]
["LC50","Piperalin","CC1CCCCN1CCCOC(=O)c2ccc(c(c2)Cl)Cl",0.77,2,"Bluegill","training set",38.33481819,4.38309,9.387292209,0]
["LC50","2-Amino-3,6-dinitrotoluene","[O-][N+](=O)c1ccc([N+]([O-])=O)c(c1N)C",0.78,2,"Fathead Minnow","training set",18.17781705,2.00971,1.527037037,0.0881]
["LC50","BIS(2-ETHYLHEXYL)ADIPATE","CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC",0.78,2,"Bluegill","training set",29.09787614,6.29989,-0.279762131,0]
["LC50","2,4,6-Trinitrotoluene (TNT)","Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",0.8,2,"Rainbow Trout","training set",21.72675512,2.19471,-0.767222222,0]
["LC50","Fenitrothion","Cc1cc(ccc1[N+](=O)[O-])OP(=S)(OC)OC",0.8,2,"Bluegill","training set",33.01049232,2.66512,5.936527183,0]
["LC50","1-Phenanthrenemethanol, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-","OCC3(CCCC2(c1c(cc(cc1)C(C)C)CCC23)C)C",0.8,2,"Rainbow Trout","training set",21.77446904,4.8126,11.80103012,0.01984]
["LC50","Difenoconazole","CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl",0.81,2,"Rainbow Trout","training set",45.82924783,5.23038,22.93729364,0]
["LC50","Terbutryn","CCNc1nc(nc(n1)SC)NC(C)(C)C",0.82,2,"Rainbow Trout","training set",23.92765454,3.45127,2.397314815,0.06019]
["LC50","Dichlorprop butoxyethyl ester","CCCCOCCOC(=O)C(C)Oc1ccc(cc1Cl)Cl",0.833,2,"Bluegill","training set",39.52377596,4.85528,9.245937194,0]
["LC50","1-Bromooctane","CCCCCCCCBr",0.838,2,"Fathead Minnow","training set",52.25809079,3.7418,0,0]
["LC50","Hexachloroethane","C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl",0.84,2,"Rainbow Trout","training set",54.27769945,3.7268,0,0]
["LC50","Decyl isononyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCC(C)C.[Cl-]",0.85,2,"Bluegill","training set",22.3599803,6.81,0,0]
["LC50","Isopimaric acid","C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C1)C=C",0.87,2,"Fathead Minnow","training set",23.54893807,5.29247,9.547450342,0.02042]
["LC50","metrafenone","Cc1cc(c(c(c1C(=O)c2c(c(ccc2OC)Br)C)OC)OC)OC",0.87,2,"Bluegill","training set",72.13043597,3.79364,11.45644149,0]
["LC50","Oxadiazon","CC(C)Oc1cc(c(cc1Cl)Cl)n2c(=O)oc(n2)C(C)(C)C",0.88,2,"Bluegill","training set",40.46926752,5.22188,8.098924455,0]
["LC50","3-Chlorobiphenyl","c1ccc(cc1)c2cccc(c2)Cl",0.883,2,"Rainbow Trout","training set",20.71294991,4.0554,23.39890262,0]
["LC50","Fluenethyl","c1ccc(cc1)c2ccc(cc2)CC(=O)OCCF",0.884,2,"Rainbow Trout","training set",22.05098221,3.69109,20.40784967,0]
["LC50","2-Methyl-5,6-dihydro-2H-cyclopenta[d][1,2]thiazol-3(4H)-one","Cn1c(=O)c2c(s1)CCC2",0.89,2,"Rainbow Trout","training set",17.26220238,0.57588,3.182355967,0]
["LC50","4,5-Dichlorocatechol","c1c(c(cc(c1Cl)Cl)O)O",0.89,2,"Fathead Minnow","training set",26.97483789,2.77519,5.784636488,0.11508]
["LC50","Fenarimol","c1ccc(c(c1)C(c2ccc(cc2)Cl)(c3cncnc3)O)Cl",0.9,2,"Bluegill","training set",38.92032945,3.2611,26.14875724,0.0232]
["LC50","Diisobutyl phthalate","CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C",0.9,2,"Fathead Minnow","training set",23.09787614,3.28059,6.07872449,0]
["LC50","N-{2-[1,1'-Bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide","O=C(c1c(nn(c1)C)C(F)F)Nc2ccccc2C4CC4C3CC3",0.91,2,"Fathead Minnow","training set",28.85849822,4.81078,9.773678351,0.02299]
["LC50","1,3-Dichloro-5,5-dimethylhydantoin","CC1(C(=O)N(C(=O)N1Cl)Cl)C",0.91,2,"Rainbow Trout","training set",28.69479849,0.93479,-0.125257202,0]
["LC50","12,14-Dichlorodehydroabietic acid","C[C@@H](C)c1c(cc2c(c1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)Cl",0.91,2,"Rainbow Trout","training set",40.97483789,6.44559,9.946912434,0.02084]
["LC50","2,4,5-T-butotyl","CCCCOCCOC(=O)COc1cc(c(cc1Cl)Cl)Cl",0.93,2,"Rainbow Trout","training set",47.23672587,5.12018,9.041048334,0]
["LC50","Cyprazine","CC(C)Nc1nc(nc(n1)Cl)NC2CC2",0.942,2,"Fathead Minnow","training set",24.51285141,2.72998,2.333425926,0.06812]
["LC50","Diethyl chloromalonate","CCOC(=O)C(C(=O)OCC)Cl",0.95,2,"Fathead Minnow","training set",22.81082605,0.95389,-0.917650892,0]
["LC50","Methyl disulfide","CSSC",0.96,2,"Rainbow Trout","training set",16.25550608,1.6274,0,0]
["LC50","Ethoxylated C12-13 alcohols","CCCCCCCCCCCCOCC",0.96,2,"Fathead Minnow","training set",15.77446904,4.9438,0,0]
["LC50","Novaluron","c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(c(c2)Cl)OC(C(OC(F)(F)F)F)(F)F)F",0.96,2,"Bluegill","training set",55.54713976,5.58178,-1.494098555,0.04828]
["LC50","alpha,alpha-2,6-Tetrachlorotoluene","c1cc(c(c(c1)Cl)C(Cl)Cl)Cl",0.97,2,"Fathead Minnow","training set",41.85179963,4.1285,12.11151578,0]
["LC50","Allyl methacrylate","CC(=C)C(=O)OCC=C",0.99,2,"Fathead Minnow","training set",10.54893807,1.37797,8.346843348,0]
["LC50","Hexachlorobenzene","c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl",1,2,"Bluegill","training set",58.27769945,5.607,11.2272428,0]
["LC50","Tributyl phosphate","CCCCOP(=O)(OCCCC)OCCCC",1,2,"Fathead Minnow","training set",25.74828994,3.5646,0,0]
["LC50","Benzaldehyde, 2,4,6-trinitro-","O=[N+]([O-])c1cc(cc(c1C=O)[N+]([O-])=O)[N+]([O-])=O",1,2,"Fathead Minnow","training set",23.50122415,0.76909,-2.657970522,0]
["LC50","Isoxaben","CCC(C)(CC)c1cc(on1)NC(=O)c2c(cccc2OC)OC",1,2,"Bluegill","training set",27.81783674,4.99547,8.864707312,0.02244]
["LC50","C.I. Disperse blue 3","CNc1ccc(c2c1C(=O)c3ccccc3C2=O)NCCO",1,2,"Fathead Minnow","training set",25.04336771,2.47638,12.78760505,0.06491]
["LC50","C10-16-Alkyldimethylamines oxides","CCCCCCCCCCCCC[N+](C)(C)[O-]",1.01,1,"Fathead Minnow","training set",18.13444934,4.8716,0,0]
["LC50","Ethoxylated C12-15 alcohols","CCCCCCCCCCCCCOCC",1.03,1,"Rainbow Trout","training set",16.77446904,5.3339,0,0]
["LC50","[1R-1 alpha, 4a beta, 10a alpha]-8-Chloro-1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenecarboxylic acid","CC(C)c1ccc2c(c1Cl)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C",1.03,1,"Rainbow Trout","training set",32.26188798,5.79219,10.25915642,0.02069]
["LC50","8-Fluoro-1-octanol","C(CCCCF)CCCO",1.05,1,"Rainbow Trout","training set",12.27651317,2.2888,0,0.05346]
["LC50","p-Fluorophenyl ether","c1cc(ccc1Oc2ccc(cc2)F)F",1.06,1,"Fathead Minnow","training set",18.77855731,3.91898,11.6652003,0]
["LC50","Benzaldehyde","c1ccc(cc1)C=O",1.07,1,"Bluegill","training set",8.774469036,1.46749,10.66018519,0]
["LC50","2-Decyn-1-ol","CCCCCCCC#CCO",1.07,1,"Fathead Minnow","training set",11.77446904,2.42219,5.556676666,0.03914]
["LC50","Phenyl salicylate","c1ccc(cc1)OC(=O)c2ccccc2O",1.09,1,"Fathead Minnow","training set",18.32340711,3.08058,14.9735519,0.03199]
["LC50","p-Phenylazophenol","c1ccc(cc1)/N=N/c2ccc(cc2)O",1.09,1,"Fathead Minnow","training set",16.49442964,4.07588,17.84935727,0.03153]
["LC50","3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide","CC1=CC(=CC(=C1NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br)C(=O)NC)Cl",1.09,1,"Rainbow Trout","training set",90.03283018,4.97439,17.02444014,0.0385]
["LC50","Hexyl acrylate","CCCCCCOC(=O)C=C",1.09,1,"Fathead Minnow","training set",12.54893807,2.45598,4.177342687,0]
["LC50","1,2,3,4-Tetrachlorobenzene","c1cc(c(c(c1Cl)Cl)Cl)Cl",1.1,1,"Fathead Minnow","training set",40.85179963,4.3002,11.66890261,0]
["LC50","cis-Thiocarboxime","C/C(=N/OC(=O)NC)/SCCC#N",1.1,1,"Bluegill","training set",21.75663201,1.38889,2.447874885,0.04505]
["LC50","Acequinocyl","CCCCCCCCCCCCC1=C(C(=O)c2ccccc2C1=O)OC(=O)C",1.1,1,"Bluegill","training set",31.09787614,6.35388,6.59165383,0]
["LC50","1-Benzoylacetone","CC(=O)CC(=O)c1ccccc1",1.1,1,"Fathead Minnow","training set",13.54893807,1.81679,9.237608182,0]
["LC50","Pentafluorobenzaldehyde","C(=O)c1c(c(c(c(c1F)F)F)F)F",1.1,1,"Fathead Minnow","training set",21.28468973,2.16299,-12.65944444,0]
["LC50","Temephos","COP(=S)(OC)Oc1ccc(cc1)Sc2ccc(cc2)OP(=S)(OC)OC",1.14,1,"Bluegill","training set",61.33090093,4.90508,21.53662051,0]
["LC50","Sulfallate","CCN(CC)C(=S)SCC(=C)Cl",1.15,1,"Rainbow Trout","training set",32.32843629,3.02499,7.521216441,0]
["LC50","MCPA-2-ethylhexyl","CCCCC(CC)COC(=O)COc1ccc(cc1C)Cl",1.15,1,"Bluegill","training set",31.03635701,5.29581,9.024191191,0]
["LC50","Dodecylbenzenesulfonic acid, Na salt","CCCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-].[Na+]",1.18,1,"Bluegill","training set",30.45116015,5.73889,7.835214774,0]
["LC50","2-Dodecanone","CCCCCCCCCCC(=O)C",1.18,1,"Fathead Minnow","training set",13.77446904,4.34009,0.338873134,0]
["LC50","Thiodicarb","C/C(=NOC(=O)N(C)SN(C)C(=O)O/N=C(C)/SC)/SC",1.2,1,"Bluegill","training set",43.92105646,1.84777,0.855383411,0]
["LC50","Disodium endothal","C1CC2C(C(C1O2)C(=O)[O-])C(=O)[O-].[Na+].[Na+]",1.2,1,"Bluegill","training set",16.87234518,-3.52271,-2.691851852,0]
["LC50","1-Chloro-3-nitrobenzene","c1cc(cc(c1)Cl)[N+](=O)[O-]",1.2,1,"Bluegill","training set",19.62186828,2.66909,8.002318244,0]
["LC50","Sethoxydim","CCCC(=NOCC)C1=C(CC(CC1=O)CC(C)SCC)O",1.2,1,"Rainbow Trout","training set",30.81114045,4.66198,1.316727713,0.02325]
["LC50","Methyldodecylbenzyl trimethyl ammonium chloride 80% and methyldodecylxylylene bis(trimethyl ammonium chloride) 20%","CCCCCCCCCCCCc1ccc(c(c1)C[N+](C)(C)C)C.[Cl-]",1.2,1,"Bluegill","training set",24.3599803,6.04472,11.59386197,0]
["LC50","4-Aminophenol","c1cc(ccc1N)O",1.2004,1,"Rainbow Trout","training set",9.134449337,1.34499,7.316666667,0.14886]
["LC50","2,4,6-Triiodophenol","c1c(cc(c(c1I)O)I)I",1.21,1,"Fathead Minnow","training set",342.6904568,3.57659,9.348717037,0.03671]
["LC50","Terpinolene","CC1=CCC(=C(C)C)CC1",1.21,1,"Fathead Minnow","training set",10,3.30538,7.07462963,0]
["LC50","Dichlofenthion","CCOP(=S)(OCC)Oc1ccc(cc1Cl)Cl",1.23,1,"Bluegill","training set",46.52747376,4.84109,10.43057825,0]
["LC50","Fenhexamid","CC1(CCCCC1)C(=O)Nc2ccc(c(c2Cl)Cl)O",1.24,1,"Rainbow Trout","training set",36.33481819,5.44188,7.261885673,0.05466]
["LC50","Tetrachlorocatechol","c1(c(c(c(c(c1Cl)Cl)Cl)Cl)O)O",1.27,1,"Fathead Minnow","training set",44.4007377,4.08199,5.295569273,0.10805]
["LC50","Methamidophos","COP(=O)(N)SC",1.28,1,"Rainbow Trout","training set",20.68708521,-0.2792,0,0.15238]
["LC50","Neoabietic acid","CC(=C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C",1.3,1,"Fathead Minnow","training set",23.54893807,5.43657,6.451257782,0.02042]
["LC50","Glyphosate-isopropylammonium","CC(C)[NH3+].C(C(=O)[O-])NCP(=O)(O)O",1.3,1,"Rainbow Trout","training set",19.88273928,-2.95141,-1.375200617,0.18538]
["LC50","2-Bromo-4-hydroxyacetophenone","c1cc(ccc1C(=O)CBr)O",1.3,1,"Rainbow Trout","training set",55.80702886,1.93819,7.545855222,0.04545]
["LC50","Benzene, 2-methyl-1,4-dinitro-","Cc1cc(ccc1[N+](=O)[O-])[N+](=O)[O-]",1.3,1,"Fathead Minnow","training set",16.81783674,2.42751,3.476296296,0]
["LC50","Isoxathion","CCOP(=S)(OCC)Oc1cc(on1)c2ccccc2",1.3,1,"Rainbow Trout","training set",35.23602328,4.06818,13.756821,0]
["LC50","Propiconazole","CCCC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Cl",1.3,1,"Bluegill","training set",40.05477879,3.71749,13.97251955,0]
["LC50","Merphos","CCCCSP(SCCCC)SCCCC",1.3,1,"Bluegill","training set",40.03367292,6.8132,0,0]
["LC50","Glyphosate","C(C(=O)O)NCP(=O)(O)O",1.3,1,"Rainbow Trout","training set",19.88273928,-1.61671,-1.125200617,0.22952]
["LC50","Polyethylene glycol nonylphenyl ether","CCCCCCCCCc1ccccc1OCCO",1.3,1,"Bluegill","training set",20.54893807,4.85159,10.36701091,0.02404]
["LC50","Isofenphos","CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",1.3,1,"Bluegill","training set",37.23602328,3.16679,7.934151716,0.02437]
["LC50","1,2,4-TRICHLOROBENZENE","c1cc(c(cc1Cl)Cl)Cl",1.32,1,"Rainbow Trout","training set",32.13884972,3.6468,11.85843621,0]
["LC50","4,4'-Isopropylidenebis(2,6-dichlorophenol)","CC(C)(c1cc(c(c(c1)Cl)O)Cl)c2cc(c(c(c2)Cl)O)Cl",1.33,1,"Fathead Minnow","training set",53.4007377,6.17519,16.77197096,0.05249]
["LC50","Chloroacetonitrile","C(C#N)Cl",1.35,1,"Fathead Minnow","training set",12.07293021,0.81499,2.003257888,0]
["LC50","t-Butyl disulfide","CC(C)(C)SSC(C)(C)C",1.37,1,"Fathead Minnow","training set",22.25550608,3.9648,0,0]
["LC50","Chlorfenethol","CC(c1ccc(cc1)Cl)(c2ccc(cc2)Cl)O",1.39,1,"Fathead Minnow","training set",33.20036885,3.6754,21.22616128,0.02921]
["LC50","Benzethonium chloride","CC(C)(C)CC(C)(C)c1ccc(cc1)OCCOCC[N+](C)(C)Cc2ccccc2.[Cl-]",1.4,1,"Bluegill","training set",31.90891837,6.23369,22.82745295,0]
["LC50","Methazole","Cn1c(=O)n(oc1=O)c2ccc(c(c2)Cl)Cl",1.4,1,"Bluegill","training set",34.46926752,3.04188,7.893128114,0]
["LC50","2,3,5,6-Tetrachloro-4-[(methylthio)carbonyl]benzoic acid, Methyl ester","Clc1c(C(=O)OC)c(Cl)c(Cl)c(C(=O)SC)c1Cl",1.4,1,"Rainbow Trout","training set",57.30295978,4.55839,6.999926689,0]
["LC50","Chlorbromuron","CN(C(=O)Nc1ccc(c(c1)Cl)Br)OC",1.4,1,"Rainbow Trout","training set",68.23993937,3.32568,9.639765605,0.03786]
["LC50","Phenmedipham","Cc1cccc(c1)NC(=O)Oc2cccc(c2)NC(=O)OC",1.41,1,"Rainbow Trout","training set",25.81783674,4.20269,15.04429904,0.04798]
["LC50","Nerolidol","CC(=CCC/C(=C/CCC(C)(C=C)O)/C)C",1.43,1,"Fathead Minnow","training set",16.77446904,4.17487,12.48889376,0.02635]
["LC50","Biphenyl","c1ccc(cc1)c2ccccc2",1.45,1,"Fathead Minnow","training set",12,3.402,23.33333333,0]
["LC50","2-Methylnapthalene","Cc1ccc2ccccc2c1",1.456,1,"Rainbow Trout","training set",11,2.86782,18.8825,0]
["LC50","Imazalil","C=CCOC(Cn1ccnc1)c2ccc(cc2Cl)Cl",1.48,1,"Rainbow Trout","training set",35.92032945,4.12408,22.19263299,0]
["LC50","3,4-Dinitrotoluene","Cc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]",1.5,1,"Fathead Minnow","training set",16.81783674,1.81091,3.453148148,0]
["LC50","cis-9,10-Epoxystearic Acid","CCCCCCCCC1C(O1)CCCCCCCC(=O)O",1.5,1,"Rainbow Trout","training set",23.32340711,5.55359,-0.66767007,0.02316]
["LC50","Juvabione","CC(C)CC(=O)CC(C)C1CCC(=CC1)C(=O)OC",1.5,1,"Rainbow Trout","training set",21.32340711,3.68738,2.940143467,0]
["LC50","2-Undecanone","CCCCCCCCCC(=O)C",1.5,1,"Fathead Minnow","training set",12.77446904,3.94999,0.336627955,0]
["LC50","3,5,6-Trichloro-2-pyridinol","c1c(c(nc(c1Cl)Cl)O)Cl",1.5,1,"Rainbow Trout","training set",34.27329906,3.11799,6.014962277,0.06567]
["LC50","Methoprene","CC(C)OC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC",1.52,1,"Bluegill","training set",24.32340711,5.14827,6.338367225,0]
["LC50","Propargyl alcohol","C#CCO",1.53,1,"Fathead Minnow","training set",4.774469036,-0.30851,6.513888889,0.11833]
["LC50","Ipconazole","CC(C)C1CCC(C1(Cn2cncn2)O)Cc3ccc(cc3)Cl",1.53,1,"Rainbow Trout","training set",32.56735985,3.5875,14.93842907,0.02147]
["LC50","4-Chlorocatechol","c1cc(c(cc1Cl)O)O",1.58,1,"Fathead Minnow","training set",18.26188798,2.12179,5.926762689,0.11756]
["LC50","Naphthalene","c1ccc2ccccc2c1",1.6,1,"Rainbow Trout","training set",10,2.8398,19.33333333,0]
["LC50","2,4-dichloro-6-methylphenol","Clc1cc(Cl)cc(c1O)C",1.6,1,"Bluegill","training set",26.20036885,3.15232,8.318525377,0.0558]
["LC50","Carfentrazone-ethyl","CCOC(=O)C(Cc1cc(c(cc1Cl)F)n2c(=O)n(c(n2)C)C(F)F)Cl",1.6,1,"Rainbow Trout","training set",49.33538024,4.75108,1.62602975,0]
["LC50","CARBARYL","CNC(=O)Oc1cccc2c1cccc2",1.6,1,"Fathead Minnow","training set",16.90891837,2.65678,15.49617323,0.03306]
["LC50","Acibenzolar-S-methyl","CSC(=O)c1cccc2c1snn2",1.6,1,"Bluegill","training set",26.74993571,2.16289,9.470992798,0]
["LC50","1,2-Dichlorobenzene","c1ccc(c(c1)Cl)Cl",1.61,1,"Rainbow Trout","training set",23.42589982,2.9934,11.92648834,0]
["LC50","Cinnamaldehyde","c1ccc(cc1)/C=C/C=O",1.67,1,"Rainbow Trout","training set",10.77446904,1.94988,14.77529337,0]
["LC50","Prothioconazole","c1ccc(c(c1)CC(Cn2c(=S)nc[nH]2)(C3(CC3)Cl)O)Cl",1.69,1,"Rainbow Trout","training set",44.40806279,2.5184,14.22767337,0.04971]
["LC50","Diphenyl oxide","c1ccc(cc1)Oc2ccccc2",1.7,1,"Bluegill","training set",13.77446904,3.97969,21.255,0]
["LC50","Isoxaflutole","CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F",1.7,1,"Rainbow Trout","training set",38.0917419,3.91339,1.282579942,0]
["LC50","Bromuconazole","c1cc(c(cc1Cl)Cl)C2(CC(CO2)Br)Cn3cncn3",1.7,1,"Rainbow Trout","training set",80.53840055,3.72829,14.84312214,0]
["LC50","1,3-Dimethylnaphthalene","c12ccccc1c(cc(c2)C)C",1.7,1,"Rainbow Trout","training set",12,2.89584,18.3662963,0]
["LC50","Desmedipham","CCOC(=O)Nc1cccc(c1)OC(=O)Nc2ccccc2",1.7,1,"Rainbow Trout","training set",25.81783674,4.56477,15.6675246,0.04798]
["LC50","Pentylbenzene","CCCCCc1ccccc1",1.71,1,"Fathead Minnow","training set",11,3.4193,12.17865623,0]
["LC50","1-Heptyn-3-ol","CCCCC(C#C)O",1.76,1,"Fathead Minnow","training set",8.774469036,1.25029,7.168084845,0.05509]
["LC50","N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl}-2-(trifluoromethyl)benzamide","FC(F)(F)c1ccccc1C(=O)NCCc2ncc(cc2Cl)C(F)(F)F",1.78,1,"Rainbow Trout","training set",44.21964438,4.086,3.627340972,0.02755]
["LC50","1,3-Dibromopropane","C(CBr)CBr",1.79,1,"Fathead Minnow","training set",91.51618158,2.1663,0,0]
["LC50","abietyl alcohol","CC(C)C1=CC2=CCC3C(CCCC3(C2CC1)C)(C)CO",1.8,1,"Rainbow Trout","training set",21.77446904,4.96628,8.286513868,0.01984]
["LC50","Piperonylbutoxide","CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2",1.8,1,"Rainbow Trout","training set",27.87234518,3.87899,8.211357783,0]
["LC50","Crufomate","CC(C)(C)c1ccc(c(c1)Cl)OP(=O)(NC)OC",1.8,1,"Bluegill","training set",34.04675112,3.14919,9.173427081,0.03037]
["LC50","Farnesol","CC(=CCC/C(=C/CC/C(=C/CO)/C)/C)C",1.8,1,"Rainbow Trout","training set",16.77446904,4.17647,10.61889637,0.02635]
["LC50","2,4-Dichlorobenzaldehyde","c1cc(c(cc1Cl)Cl)C=O",1.8,1,"Fathead Minnow","training set",26.20036885,2.77429,10.59768861,0]
["LC50","2,7,8,9-Tricyclazole","Cc1cccc2c1n3cnnc3s2",1.81,1,"Rainbow Trout","training set",20.20769394,2.7824,13.90662373,0]
["LC50","1,2-Ethanediamine, N-((2-(1-nitroethyl)phenyl)methyl)-, monopotassium salt","C[C@H](c1ccccc1CNCCN)[N+](=O)[O-].[K+]",1.87,1,"Rainbow Trout","training set",18.62887897,0.251,9.125521936,0.09013]
["LC50","Chloramine-T","Cc1ccc(cc1)S(=O)(=O)[N-]Cl.[Na+]",1.89,1,"Rainbow Trout","training set",27.74962132,2.44471,8.401579918,0]
["LC50","N-(ALPHA-(NITROETHYL)BENZYL) ETHYLENEDIAMINE","[O-][N+](=O)C(C(NCCN)c1ccccc1)C",1.9,1,"Rainbow Trout","training set",18.62887897,0.4591,10.32051154,0.09013]
["LC50","4-Chlorophenol","c1cc(ccc1O)Cl",1.9027,1,"Rainbow Trout","training set",16.48741894,2.41619,9.008058985,0.06462]
["LC50","3,4-Dichloroaniline","c1cc(c(cc1N)Cl)Cl",1.9442,1,"Rainbow Trout","training set",24.78588012,3.68389,10.1670439,0.10851]
["LC50","Diuron","CN(C)C(=O)Nc1ccc(c(c1)Cl)Cl",1.95,1,"Rainbow Trout","training set",30.92032945,3.28498,9.889138917,0.04066]
["LC50","VINYLENE BISTHIOCYANATE","C(=CSC#N)/SC#N",1.97,1,"Bluegill","training set",20.97546668,1.87856,8.33755438,0]
["LC50","Chlorimuron-ethyl","CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)Cl)OC",2,1,"Bluegill","training set",46.92743836,2.75137,5.920766505,0.04586]
["LC50","PYRENE","c1cc2ccc3cccc4c3c2c(c1)cc4",2,1,"Rainbow Trout","training set",16,4.584,30,0]
["LC50","Bromoxynil","c1c(cc(c(c1Br)O)Br)C#N",2.09,1,"Rainbow Trout","training set",98.65063092,2.85509,9.008878601,0.04318]
["LC50","Isobutyl acrylate","CC(C)COC(=O)C=C",2.09,1,"Fathead Minnow","training set",10.54893807,1.53168,4.089242252,0]
["LC50","Bitertanol","CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)c3ccccc3)O",2.1,1,"Bluegill","training set",27.62887897,4.59769,23.90174767,0.01959]
["LC50","Fenpropimorph","C[C@H]1CN(C[C@H](O1)C)CC(C)Cc2ccc(cc2)C(C)(C)C",2.11,1,"Bluegill","training set",23.13444934,4.2719,12.06956064,0]
["LC50","2-Amino-4'-chlorobenzophenone","c1ccc(c(c1)C(=O)c2ccc(cc2)Cl)N",2.12,1,"Fathead Minnow","training set",24.84739924,3.12159,17.96744765,0.05731]
["LC50","Nonylamine","CCCCCCCCCN",2.16,1,"Fathead Minnow","training set",10.3599803,2.6957,0,0.07333]
["LC50","Cyprodinil","Cc1cc(nc(n1)Nc2ccccc2)C3CC3",2.18,1,"Bluegill","training set",18.0799409,4.5908,16.06070242,0.02614]
["LC50","Diphenylamine","c1ccc(cc1)Nc2ccccc2",2.2,1,"Rainbow Trout","training set",13.3599803,4.03029,22.52944444,0.03077]
["LC50","2-Hydroxy-3-methoxybenzaldehyde","COc1cccc(c1O)C=O",2.2,1,"Fathead Minnow","training set",13.32340711,1.18169,5.774814815,0.05076]
["LC50","4-Chlorobenzaldehyde","c1cc(ccc1C=O)Cl",2.2,1,"Fathead Minnow","training set",17.48741894,2.12089,10.65604938,0]
["LC50","Flufenacet","CC(C)N(c1ccc(cc1)F)C(=O)COc2nnc(s2)C(F)(F)F",2.26,1,"Bluegill","training set",38.76480857,4.89697,4.028595124,0]
["LC50","Salicylaldehyde","c1ccc(c(c1)C=O)O",2.3,1,"Fathead Minnow","training set",10.54893807,1.17309,7.386759259,0.05704]
["LC50","1-Chloronaphthalene","c1ccc2c(c1)cccc2Cl",2.3,1,"Bluegill","training set",18.71294991,3.4932,19.38716049,0]
["LC50","Triticonazole","CC1(CC/C(=Cc2ccc(cc2)Cl)/C1(Cn3cncn3)O)C",2.3,1,"Rainbow Trout","training set",31.56735985,3.38349,17.61882432,0.02263]
["LC50","4-Chloro-2-methylphenol","Cc1cc(ccc1O)Cl",2.3,1,"Bluegill","training set",17.48741894,2.49892,8.475651578,0.05614]
["LC50","Nitrapyrin","c1cc(nc(c1)Cl)C(Cl)(Cl)Cl",2.3,1,"Rainbow Trout","training set",42.21177993,3.6805,9.313684842,0]
["LC50","Propanil","CCC(=O)Nc1ccc(c(c1)Cl)Cl",2.3,1,"Rainbow Trout","training set",29.56034915,4.17588,10.1857522,0.04252]
["LC50","Pinoxaden","CCc1cc(cc(c1c2c(=O)n3n(c2OC(=O)C(C)(C)C)CCOCC3)CC)C",2.35,1,"Rainbow Trout","training set",32.81783674,3.2379,8.898840992,0]
["LC50","Abietic acid","CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C",2.38,1,"Fathead Minnow","training set",23.54893807,5.29247,7.289081344,0.02042]
["LC50","N-Benzyl-9-(tetrahydro-2H-pyran-2-yl)adenine","c1ccc(cc1)CNc2c3c(ncn2)n(cn3)C4CCCCO4",2.4,1,"Rainbow Trout","training set",25.57437054,3.72718,17.19809537,0.02168]
["LC50","5-Methyl-2,4-dinitrobenzenamine","O=[N+]([O-])c1cc(c(cc1N)C)[N+]([O-])=O",2.4,1,"Fathead Minnow","training set",18.17781705,2.00971,1.574444444,0.0881]
["LC50","Myclobutanil","CCCCC(Cn1cncn1)(C#N)c2ccc(cc2)Cl",2.4,1,"Bluegill","training set",29.15287111,3.64949,16.68408429,0]
["LC50","3-(Difluoromethyl)-1-methyl-N-(3',4',5'-trifluoro-2-biphenylyl)-1H-pyrazole-4-carboxamide","O=C(c1c(nn(c1)C)C(F)F)Nc3ccccc3c2cc(F)c(F)c(F)c2",2.4,1,"Rainbow Trout","training set",36.36463063,5.42998,2.611900998,0.02426]
["LC50","Flamprop-methyl","CC(C(=O)OC)N(c1ccc(c(c1)Cl)F)C(=O)c2ccccc2",2.4,1,"Bluegill","training set",34.89838145,4.44838,13.40197339,0]
["LC50","1-Decanol","CCCCCCCCCCO",2.4,1,"Fathead Minnow","training set",11.77446904,3.1194,0,0.03914]
["LC50","Dipropretryn","CCSc1nc(nc(n1)NC(C)C)NC(C)C",2.43,1,"Rainbow Trout","training set",24.92765454,3.83977,2.469444444,0.05614]
["LC50","Quaternary ammonium compounds, C12-16-alkyl[(dichlorophenyl)methyl]dimethyl, chlorides","Cc1cc(c(cc1C)Cl)OC(=O)NC",2.44,1,"Bluegill","training set",23.62186828,2.21302,7.79942882,0.03914]
["LC50","2-Chlorobenzaldehyde","c1ccc(c(c1)C=O)Cl",2.45,1,"Rainbow Trout","training set",17.48741894,2.12089,10.64349108,0]
["LC50","4-(2-methylbutan-2-yl)phenol","CCC(C)(C)c1ccc(cc1)O",2.5,1,"Fathead Minnow","training set",12.77446904,3.45039,9.074447279,0.03568]
["LC50","n-Hexane","CCCCCC",2.5,1,"Fathead Minnow","training set",6,2.5866,0,0]
["LC50","Vernolate","CCCN(CCC)C(=O)SCCC",2.5,1,"Bluegill","training set",20.26220238,2.80469,0.551435185,0]
["LC50","Ethyl acrylate","CCOC(=O)C=C",2.5,1,"Fathead Minnow","training set",8.548938071,0.89558,3.988240741,0]
["LC50","Octadecanoic acid, 9,10-dichloro-","CCCCCCCC[C@@H]([C@@H](CCCCCCCC(=O)O)Cl)Cl",2.5,1,"Rainbow Trout","training set",38.97483789,7.00099,-0.643474069,0.02313]
["LC50","P-XYLENE","Cc1ccc(cc1)C",2.6,1,"Rainbow Trout","training set",8,1.74264,11.14,0]
["LC50","Dimethenamid","Cc1csc(c1N(C(C)COC)C(=O)CCl)C",2.6,1,"Rainbow Trout","training set",32.74962132,2.73883,6.714171811,0]
["LC50","Dipropyl disulfide","CCCSSCCC",2.62,1,"Fathead Minnow","training set",20.25550608,3.1878,0,0]
["LC50","4-Nitrophenyl phenyl ether","c1ccc(cc1)Oc2ccc(cc2)[N+](=O)[O-]",2.65,1,"Fathead Minnow","training set",18.68338741,4.30878,16.57715759,0]
["LC50","4-(Hexyloxy)-m-anisaldehyde","CCCCCCOc1ccc(cc1OC)C=O",2.67,1,"Fathead Minnow","training set",19.32340711,3.43519,7.917747613,0]
["LC50","Ethyl 1-naphthaleneacetate","CCOC(=O)Cc1cccc2c1cccc2",2.68,1,"Bluegill","training set",17.54893807,3.17929,17.17994268,0]
["LC50","Boscalid","c1ccc(c(c1)c2ccc(cc2)Cl)NC(=O)c3cccnc3Cl",2.7,1,"Rainbow Trout","training set",39.92032945,5.92458,27.60746048,0.02199]
["LC50","Cumene","CC(C)c1ccccc1",2.7,1,"Rainbow Trout","training set",9,2.81,11.93407407,0]
["LC50","Verapamil","CC(C)C(CCCN(C)CCc1ccc(c(c1)OC)OC)(C#N)c2ccc(c(c2)OC)OC",2.72,1,"Rainbow Trout","training set",36.81783674,5.15929,19.51880509,0]
["LC50","Formetanate hydrochloride","CNC(=O)Oc1cccc(c1)/N=C/N(C)C",2.76,1,"Bluegill","training set",18.62887897,1.62267,9.38125769,0.03358]
["LC50","4-Hexyloxyaniline","CCCCCCOc1ccc(cc1)N",2.8,1,"Fathead Minnow","training set",15.13444934,3.72869,9.242218908,0.06042]
["LC50","2-Hydroxyethyl octyl sulfide","CCCCCCCCSCCO",2.8,1,"Bluegill","training set",18.90222207,3.0724,0,0.03739]
["LC50","4-Aminopyridine","c1cnccc1N",2.82,1,"Bluegill","training set",7.719960603,0.6638,7.583333333,0.11429]
["LC50","Diphacinone","c1ccc(cc1)C(c2ccccc2)C(=O)C3C(=O)c4ccccc4C3=O",2.82,1,"Rainbow Trout","training set",28.32340711,4.03469,26.30561099,0]
["LC50","Vinclozolin","CC1(C(=O)N(C(=O)O1)c2cc(cc(c2)Cl)Cl)C=C",2.84,1,"Rainbow Trout","training set",36.10928722,3.47257,12.7898304,0]
["LC50","Diethatyl-ethyl","CCc1cccc(c1N(CC(=O)OCC)C(=O)CCl)CC",2.85,1,"Rainbow Trout","training set",31.39633732,3.70728,8.829128095,0]
["LC50","1-Nitronaphthalene","c1ccc2c(c1)cccc2[N+](=O)[O-]",2.88,1,"Fathead Minnow","training set",14.90891837,3.16889,14.11786281,0]
["LC50","Oryzalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]",2.88,1,"Bluegill","training set",35.21448846,2.00869,-0.256324851,0.05449]
["LC50","3,5-Dinitroaniline","O=[N+]([O-])c1cc(cc(N)c1)[N+]([O-])=O",2.99,1,"Rainbow Trout","training set",17.17781705,1.36509,2.217962963,0.09709]
["LC50","Tebufenozide","CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(cc(c2)C)C)C(C)(C)C",3,1,"Bluegill","training set",28.26889867,3.85913,16.93964666,0.01814]
["LC50","Tetraconazole","c1cc(c(cc1Cl)Cl)C(Cn2cncn2)COC(C(F)F)(F)F",3,1,"Bluegill","training set",46.28848631,4.2432,11.77714346,0]
["LC50","Chlorpropham","CC(C)OC(=O)Nc1cccc(c1)Cl",3.02,1,"Rainbow Trout","training set",23.62186828,3.49498,9.466350781,0.03914]
["LC50","Pentyl ether","CCCCCOCCCCC",3.04,1,"Fathead Minnow","training set",11.77446904,3.3834,0,0]
["LC50","Furfural","c1cc(oc1)C=O",3.06,1,"Rainbow Trout","training set",8.548938071,1.06049,5.778240741,0]
["LC50","Linuron","CN(C(=O)Nc1ccc(c(c1)Cl)Cl)OC",3.085,1,"Rainbow Trout","training set",32.69479849,3.21658,9.455060775,0.04044]
["LC50","2-Hydroxypropyl acrylate","CC(COC(=O)C=C)O",3.1,1,"Fathead Minnow","training set",11.32340711,0.25648,3.736498488,0.06556]
["LC50","1,3-Cyclohexadiene, 1-methyl-4-(1-methylethyl)-","CC1=CC=C(CC1)C(C)C",3.15,1,"Fathead Minnow","training set",10,3.16128,7.650462963,0]
["LC50","2,4-Dinitro-5-methylphenol","O=[N+]([O-])c1cc(c(cc1O)C)[N+]([O-])=O",3.2,1,"Fathead Minnow","training set",18.59230578,2.13311,0.3,0.04873]
["LC50","Thymol","Cc1ccc(c(c1)O)C(C)C",3.2,1,"Fathead Minnow","training set",11.77446904,2.91421,8.349259259,0.03914]
["LC50","Geraniol","CC(=CCC/C(=C/CO)/C)C",3.2,1,"Fathead Minnow","training set",11.77446904,2.52378,6.708227041,0.03914]
["LC50","Ryanodine","C[C@H]1CC[C@@]2([C@@]3(C[C@]4([C@@]5([C@]([C@H]([C@@]3([C@]5([C@]2([C@@H]1O)O4)O)O)OC(=O)c6ccc[nH]6)(C(C)C)O)C)O)C)O",3.2,1,"Rainbow Trout","training set",42.33020162,-1.8706,0,0]
["LC50","Ametryn","CCNc1nc(nc(n1)SC)NC(C)C",3.2,1,"Rainbow Trout","training set",22.92765454,3.06117,2.420740741,0.06484]
["LC50","3H-Indolium, 2-[2-[(2,4-dimethoxyphenyl)amino]ethenyl]-1,3,3-trimethyl-, chloride","[Cl-].O(c1ccc(c(OC)c1)NC=C\\C3=[N+](\\c2ccccc2C3(C)C)C)C",3.2,1,"Fathead Minnow","training set",27.26889867,5.18347,24.62821146,0.01897]
["LC50","2-Chloro-5-nitrobenzaldehyde","c1cc(c(cc1[N+](=O)[O-])C=O)Cl",3.24,1,"Fathead Minnow","training set",22.39633732,1.88809,6.330065158,0]
["LC50","3-Methylbutanal","CC(C)CC=O",3.25,1,"Fathead Minnow","training set",6.774469036,1.46529,0.949074074,0]
["LC50","Xylene","Cc1cccc(c1)C",3.3,1,"Rainbow Trout","training set",8,1.74264,11.125,0]
["LC50","4-(2-Methyl-4-chlorophenoxy)butyric acid","Cc1cc(ccc1OCCCC(=O)O)Cl",3.3,1,"Bluegill","training set",25.03635701,3.40101,8.727417529,0.03744]
["LC50","Phosphamidon","CCN(CC)C(=O)/C(=C(C)/OP(=O)(OC)OC)/Cl",3.4,1,"Bluegill","training set",35.59568919,1.92268,0.875781561,0]
["LC50","Thiazopyr","CC(C)Cc1c(c(nc(c1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2",3.4,1,"Rainbow Trout","training set",41.90687241,4.3173,-4.17597301,0]
["LC50","1-Bromohexane","CCCCCCBr",3.45,1,"Fathead Minnow","training set",50.25809079,2.9616,0,0]
["LC50","2-Naphthalenol","c1ccc2cc(ccc2c1)O",3.46,1,"Fathead Minnow","training set",11.77446904,2.91599,15.86975624,0.03914]
["LC50","Catechol","c1ccc(c(c1)O)O",3.5,1,"Fathead Minnow","training set",9.548938071,1.46839,5.994814815,0.11833]
["LC50","Flavone","c1ccc(cc1)c2cc(=O)c3ccccc3o2",3.5,1,"Fathead Minnow","training set",18.54893807,3.58927,21.19182115,0]
["LC50","2,3,4-Trichloroaniline","c1cc(c(c(c1N)Cl)Cl)Cl",3.56,1,"Fathead Minnow","training set",33.49883002,4.33729,9.977510288,0.10762]
["LC50","RDX (Cyclonite)","C1N(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",3.6,1,"Bluegill","training set",21.80669602,-2.0694,0,0]
["LC50","Dibutyl hexanedioate","CCCCOC(=O)CCCCC(=O)OCCCC",3.64,1,"Fathead Minnow","training set",21.09787614,3.46729,-0.328147533,0]
["LC50","Mexacarbate","Cc1cc(cc(c1N(C)C)C)OC(=O)NC",3.65,1,"Rainbow Trout","training set",18.26889867,2.20742,7.169644274,0.03211]
["LC50","Oxamyl","CNC(=O)O/N=C(/C(=O)N(C)C)SC",3.7,1,"Rainbow Trout","training set",23.53110105,-0.14522,-0.410619069,0.0446]
["LC50","Propoxur","CC(C)Oc1ccccc1OC(=O)NC",3.7,1,"Rainbow Trout","training set",17.68338741,2.29078,7.543455215,0.03625]
["LC50","Chloroneb","COc1cc(c(cc1Cl)OC)Cl",3.7,1,"Rainbow Trout","training set",28.97483789,3.51139,8.809821674,0]
["LC50","2,5-Dimethyl-2,4-hexadiene","CC(=CC=C(C)C)C",3.78,1,"Fathead Minnow","training set",8,2.77118,6.946666667,0]
["LC50","4-Nitrophenol","c1cc(ccc1[N+](=O)[O-])O",3.8,1,"Rainbow Trout","training set",12.68338741,1.72129,5.05962963,0.06091]
["LC50","Hexaconazole","CCCCC(Cn1cncn1)(c2ccc(cc2Cl)Cl)O",3.8,1,"Rainbow Trout","training set",37.28030976,3.3218,13.57515332,0.027]
["LC50","3-Methylphenol","Cc1cccc(c1)O",3.88,1,"Rainbow Trout","training set",8.774469036,1.79081,8.576111111,0.05509]
["LC50","Metolachlor","CCc1cccc(c1N(C(C)COC)C(=O)CCl)C",3.9,1,"Rainbow Trout","training set",28.62186828,3.69941,9.934618108,0]
["LC50","Butafenacil","CC(C)(C(=O)OCC=C)OC(=O)c1cc(ccc1Cl)n2c(=O)cc(n(c2=O)C)C(F)(F)F",3.9,1,"Rainbow Trout","training set",49.58585714,3.66997,3.850676216,0]
["LC50","2-(Undecyloxy)ethanol","OCCOCCCCCCCCCCC",3.9,1,"Fathead Minnow","training set",16.54893807,3.5261,0,0.03139]
["LC50","Azadirachtin","C/C=C(C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]14CO[C@@]([C@H]4[C@]([C@@H]3O)(C)[C@@]56[C@@H]7C[C@H]([C@@]5(O6)C)[C@]8(C=CO[C@H]8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C",4,1,"Rainbow Trout","training set",63.39150457,-3.48362,0,0]
["LC50","Styrene","C=Cc1ccccc1",4.02,1,"Fathead Minnow","training set",8,2.14689,16.66666667,0]
["LC50","1,2-Dibromobenzene","c1ccc(c(c1)Br)Br",4.05,1,"Fathead Minnow","training set",94.51618158,3.2116,12.28443416,0]
["LC50","2-Decanone","CCCCCCCCC(=O)C",4.1,1,"Fathead Minnow","training set",11.77446904,3.55989,0.333788449,0]
["LC50","Phenyl 4-aminosalicylate","c1ccc(cc1)OC(=O)c2ccc(cc2O)N",4.13,1,"Fathead Minnow","training set",19.68338741,2.66278,13.00173748,0.08382]
["LC50","1,3-Diethylbenzene","CCc1cccc(c1)CC",4.15,1,"Fathead Minnow","training set",10,2.8114,11.66148148,0]
["LC50","Sodium dedecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]",4.2,1,"Rainbow Trout","training set",26.22562918,3.6979,0,0]
["LC50","Lithium perfluorooctane sulfonate","[Li+].C(C(C(C(C(F)(F)S(=O)(=O)[O-])(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F",4.2,1,"Rainbow Trout","training set",62.98591051,4.8123,0,0]
["LC50","Methoxyfenozide","Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2cccc(c2C)OC)C",4.2,1,"Rainbow Trout","training set",30.04336771,3.38806,14.72819147,0.01839]
["LC50","Tranid","CNC(=O)O/N=C1/[C@@H]2C[C@H]([C@@H]1Cl)C[C@@H]2C#N",4.2,1,"Bluegill","training set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Fluridone","Cn1cc(c(=O)c(c1)c2cccc(c2)C(F)(F)F)c3ccccc3",4.2,1,"Rainbow Trout","training set",29.64058175,4.12927,17.71571244,0]
["LC50","Ethylbenzene","CCc1ccccc1",4.2,1,"Rainbow Trout","training set",8,2.249,11.86490741,0]
["LC50","2,4-Dinitro-1-naphthol sodium salt dihydrate (Martius yellow)","c1ccc2c(c1)c(cc(c2[O-])[N+](=O)[O-])[N+](=O)[O-].O.O.[Na+]",4.24,1,"Fathead Minnow","training set",21.59230578,2.57158,4.498727324,0]
["LC50","MCPA-sodium","Cc1cc(ccc1OCCCC(=O)[O-])Cl.[Na+]",4.3,1,"Rainbow Trout","training set",25.03635701,2.06631,8.391068008,0]
["LC50","Bicyclo[2.2.1]heptane-2-carbonitrile, 5-chloro-6-[[[(methylamino)carbonyl]oxy]imino]-, (1R,2S,4S,5S)-rel-","CNC(=O)O/N=C/1[C@H]2C[C@@H]([C@@H]1Cl)C[C@H]2C#N",4.4,1,"Bluegill","training set",26.34182888,1.55159,2.741255013,0.0361]
["LC50","Tepraloxydim","CC/C(=NOC/C=C/Cl)/C1=C(CC(CC1=O)C2CCOCC2)O",4.45,1,"Rainbow Trout","training set",34.17080635,3.82557,5.071356528,0.02419]
["LC50","Chlorobenzene","c1ccc(cc1)Cl",4.5,1,"Bluegill","training set",14.71294991,2.34,12.00028121,0]
["LC50","Propazine","CC(C)Nc1nc(nc(n1)Cl)NC(C)C",4.5,1,"Bluegill","training set",24.51285141,2.97598,2.21537037,0.06812]
["LC50","Triton X-100","CC(C)(C)CC(C)(C)c1ccc(cc1)OCCO",4.5,1,"Fathead Minnow","training set",19.54893807,4.27229,10.35644038,0.02554]
["LC50","Styrene oxide","c1ccc(cc1)C2CO2",4.54,1,"Fathead Minnow","training set",9.774469036,1.4168,11.59018519,0]
["LC50","p-Phenoxybenzaldehyde","c1ccc(cc1)Oc2ccc(cc2)C=O",4.6,1,"Fathead Minnow","training set",16.54893807,3.76058,19.50281349,0]
["LC50","BisphenolA","CC(C)(c1ccc(cc1)O)c2ccc(cc2)O",4.6,1,"Fathead Minnow","training set",18.54893807,3.56159,17.24180209,0.0516]
["LC50","Dazomet, sodium salt","CN1CN(C(=S)S[CH-]1)C.[Na+]",4.6,1,"Bluegill","training set",21.97546668,0.95849,1.840833333,0]
["LC50","alpha-C11-15-sec-alkyl-omega-hydroxypoly(oxy-1,2-ethanediyl)","CCCCCCC(CCCCCC)OCCO",4.6,1,"Bluegill","training set",18.54893807,4.3047,0,0.02723]
["LC50","2-methoxy-3,5,6-trichloropyridine","COC1C(CC(C(N1)Cl)Cl)Cl",4.6,1,"Rainbow Trout","training set",35.27329906,1.7319,0,0.05776]
["LC50","Benzyl methacrylate","CC(=C)C(=O)OCc1ccccc1",4.67,1,"Fathead Minnow","training set",14.54893807,2.12648,14.11029337,0]
["LC50","2,4,5-Tribromoimidazole","c1(c(nc([nH]1)Br)Br)Br",4.7,1,"Fathead Minnow","training set",138.494233,2.2153,4.411522634,0.05833]
["LC50","Flutolanil","CC(C)Oc1cccc(c1)NC(=O)c2ccccc2C(F)(F)F",4.8,1,"Fathead Minnow","training set",29.41505079,5.02699,9.866082808,0.02623]
["LC50","Sulcofuron-sodium","c1cc(c(cc1NC(=O)Nc2cc(ccc2Oc3ccc(cc3S(=O)(=O)[O-])Cl)Cl)Cl)Cl.[Na+]",4.8,1,"Bluegill","training set",72.57185845,8.25336,21.18878981,0.03918]
["LC50","dichlormate","CNC(=O)OCc1cccc(c1Cl)Cl",4.9,1,"Rainbow Trout","training set",31.33481819,2.10789,9.873226455,0.0424]
["LC50","Dichlobenil","c1cc(c(c(c1)Cl)C#N)Cl",4.93,1,"Rainbow Trout","training set",25.78588012,2.93129,11.8665192,0]
["LC50","1,3-Dichlorobenzene","c1cc(cc(c1)Cl)Cl",5,1,"Bluegill","training set",23.42589982,2.9934,11.95889575,0]
["LC50","Simazine","CCNc1nc(nc(n1)Cl)NCC",5,1,"Fathead Minnow","training set",22.51285141,2.19898,2.23037037,0.08088]
["LC50","Maleic acid","C(=CC(=O)O)C(=O)O",5,1,"Fathead Minnow","training set",11.09787614,-0.12812,-1.398333333,0.15667]
["LC50","Benzenesulfonic acid, C10-13-alkyl derivs., sodium salts","CCCCCCCCC(CC)c1ccc(cc1)S(=O)(=O)[O-].[Na+]",5,1,"Rainbow Trout","training set",29.45116015,5.34879,7.816502789,0]
["LC50","Benzyl chloride","c1ccc(cc1)CCl",5,1,"Fathead Minnow","training set",15.71294991,2.0859,12.08992112,0]
["LC50","Dimethametryn","CCNc1nc(nc(n1)SC)NC(C)C(C)C",5,1,"Rainbow Trout","training set",24.92765454,3.69727,2.445566893,0.05614]
["LC50","Phenol","c1ccc(cc1)O",5.02,1,"Rainbow Trout","training set",7.774469036,1.76279,9.034444444,0.06369]
["LC50","(3E)-4-(2,6,6-trimethylcyclohex-1-en-1-yl)but-3-en-2-one","CC1=C(C(CCC1)(C)C)/C=C/C(=O)C",5.09,1,"Fathead Minnow","training set",14.77446904,3.74447,6.631757842,0]
["LC50","Fenson","c1ccc(cc1)S(=O)(=O)Oc2ccc(cc2)Cl",5.1,1,"Bluegill","training set",33.16411005,4.12238,17.51634403,0]
["LC50","2-Octanamine","CCCCCCC(C)N",5.11,1,"Fathead Minnow","training set",9.359980301,2.304,0,0.08081]
["LC50","2-Chloro-benzamine","c1ccc(c(c1)N)Cl",5.13,1,"Fathead Minnow","training set",16.07293021,3.03049,10.23509602,0.10714]
["LC50","4-tert-Butylphenol","CC(C)(C)c1ccc(cc1)O",5.14,1,"Fathead Minnow","training set",11.77446904,3.06029,8.930138889,0.03914]
["LC50","Erbon","CC(C(=O)OCCOc1cc(c(cc1Cl)Cl)Cl)(Cl)Cl",5.2,1,"Rainbow Trout","training set",59.88815665,5.49728,9.850272626,0]
["LC50","4,4'-Dihydroxydiphenyl ether","c1cc(ccc1O)Oc2ccc(cc2)O",5.22,1,"Fathead Minnow","training set",17.32340711,3.76148,14.55948728,0.0651]
["LC50","Benzene","c1ccccc1",5.3,1,"Rainbow Trout","training set",6,1.6866,12,0]
["LC50","4-(Diethylamino)salicylaldehyde","CCN(CC)c1ccc(c(c1)O)C=O",5.36,1,"Fathead Minnow","training set",15.90891837,2.01929,7.077080499,0.03587]
["LC50","Glutaraldehyde","C(CC=O)CC=O",5.4,1,"Fathead Minnow","training set",8.548938071,0.78839,1.645833333,0]
["LC50","2,4-D-3-butoxypropyl ester","CCCCOCCCOC(=O)COc1ccc(cc1Cl)Cl",5.4,1,"Rainbow Trout","training set",39.52377596,4.85688,9.289508126,0]
["LC50","4'-Chloro-3'-nitroacetophenone","CC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl",5.5,1,"Fathead Minnow","training set",23.39633732,2.27819,5.67132716,0]
["LC50","N-Butyl-1-butanamine","CCCCNCCCC",5.5,1,"Rainbow Trout","training set",9.359980301,2.1762,0,0.04444]
["LC50","1-Nonanol","CCCCCCCCCO",5.52,1,"Fathead Minnow","training set",10.77446904,2.7293,0,0.04333]
["LC50","Bromobenzene","c1ccc(cc1)Br",5.6,1,"Fathead Minnow","training set",50.25809079,2.4491,12.17925412,0]
["LC50","C.I. Basic Brown 4","Cc1ccc(cc1/N=N/c2cc(c(cc2N)[NH3+])C)/N=N/c3cc(c(cc3N)[NH3+])C.[Cl-].[Cl-]",5.6,1,"Fathead Minnow","training set",31.87984241,6.90173,19.8356193,0.11034]
["LC50","N-methyl-N-1-naphthyl-2-fluoroacetamide","FCC(=O)N(c2cccc1ccccc12)C",5.6,1,"Bluegill","training set",18.63649348,3.53308,15.5641943,0]
["LC50","Naphthenic acids","CCC1CCC(C1)CCC(=O)O",5.6,1,"Bluegill","training set",13.54893807,2.91139,-0.643566232,0.0406]
["LC50","[1S-(1 alpha, 2 alpha, 5 alpha)]-2,6,6-Trimethylbicyclo[3.1.1]heptane","CC1CCC2CC1C2(C)C",5.7,1,"Rainbow Trout","training set",10,3.0786,0,0]
["LC50","N-(2,6-Difluorophenyl)-8-fluoro-5-methoxy[1,2,4]triazolo[1,5-c]pyrimidine-2-sulfonamide","COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F",5.72,1,"Rainbow Trout","training set",38.75719407,3.27536,-1.710081514,0.02918]
["LC50","Butyl phenyl ether","CCCCOc1ccccc1",5.77,1,"Fathead Minnow","training set",11.77446904,3.36629,10.90421178,0]
["LC50","Benzaldehyde, 3-nitro-","C1=CC(=CC(=C1)[N+](=O)[O-])C=O",5.8,1,"Fathead Minnow","training set",13.68338741,1.23469,6.391944444,0]
["LC50","MCPA-isooctyl","Cc1cc(ccc1OCC(=O)OCCCCCC(C)C)Cl",5.8,1,"Rainbow Trout","training set",31.03635701,5.29581,9.006235531,0]
["LC50","n-Nitrosodiphenylamine","c1ccc(cc1)N(c2ccccc2)N=O",5.8,1,"Bluegill","training set",16.49442964,3.51909,20.17851096,0]
["LC50","1-Naphthalenesulfonic acid, 3-hydroxy-4-[(1-hydroxy-2-naphthalenyl)azo]-7-nitro-, monosodium salt","[Na+].[O-]S(=O)(=O)c3cc(O)c(/N=N/c2ccc1ccccc1c2O)c4ccc(cc34)[N+]([O-])=O",6,1,"Fathead Minnow","training set",43.62897719,5.26428,13.3279152,0.0376]
["LC50","piperophos","CCCOP(=S)(OCCC)SCC(=O)N1CCCCC1C",6,1,"Rainbow Trout","training set",41.58930729,4.10279,0.425534717,0]
["LC50","Methyleugenol","COc1ccc(cc1OC)CC=C",6,1,"Rainbow Trout","training set",14.54893807,2.85928,14.10554556,0]
["LC50","DIMETHOATE","CNC(=O)CSP(=S)(OC)OC",6,1,"Bluegill","training set",32.58930729,0.88739,0.177111626,0.05021]
["LC50","3,8-Dithiadecane","CCSCCCCSCC",6.06,1,"Fathead Minnow","training set",22.25550608,3.2728,0,0]
["LC50","C.I. Acid Black 52","c1ccc2c(c1)ccc(c2/N=N/c3c4ccc(cc4c(cc3O)S(=O)(=O)[O-])[N+](=O)[O-])O.[Na+]",6.2,1,"Fathead Minnow","training set",43.62897719,5.26428,13.31208498,0.0376]
["LC50","Dimethomorph","COc1ccc(cc1OC)/C(=C/C(=O)N2CCOCC2)/c3ccc(cc3)Cl",6.2,1,"Rainbow Trout","training set",38.17080635,3.69888,21.25997692,0]
["LC50","D & C green 5","Cc1ccc(c(c1)S(=O)(=O)[O-])Nc2ccc(c3c2C(=O)c4ccccc4C3=O)Nc5ccc(cc5S(=O)(=O)[O-])C.[Na+].[Na+]",6.2,1,"Fathead Minnow","training set",59.17121896,5.60961,17.00882713,0.02794]
["LC50","2,4,6-Tribromophenol","c1c(cc(c(c1Br)O)Br)Br",6.25,1,"Fathead Minnow","training set",140.5487414,4.05029,9.272391975,0.04515]
["LC50","2,4-DIMETHYLPHENOL","Cc1ccc(c(c1)C)O",6.3,1,"Bluegill","training set",9.774469036,1.87354,8.058703704,0.04852]
["LC50","Dimethenamid-P","Cc1csc(c1N([C@@H](C)COC)C(=O)CCl)C",6.3,1,"Rainbow Trout","training set",32.74962132,2.73883,6.714171811,0]
["LC50","1-Octadecanaminium, N,N-dimethyl-N-octadecyl-, chloride","CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.[Cl-]",6.43,1,"Fathead Minnow","training set",39.3599803,13.5858,0,0]
["LC50","Dimethyl nitroterephthalate","COC(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)OC",6.52,1,"Fathead Minnow","training set",22.00679451,0.99539,1.091423847,0]
["LC50","2-CHLOROPHENOL","c1ccc(c(c1)O)Cl",6.6,1,"Bluegill","training set",16.48741894,2.41619,8.960651578,0.06462]
["LC50","alpha-Terpineol","CC1=CCC(CC1)C(C)(C)O",6.6,1,"Rainbow Trout","training set",11.77446904,2.42989,3.733402778,0.03914]
["LC50","2-Methyl-4-chlorophenoxyacetic acid","Cc1cc(ccc1OCC(=O)O)Cl",6.6,1,"Bluegill","training set",23.03635701,2.62081,7.833667293,0.04498]
["LC50","Benzoic acid, ethyl ester","CCOC(=O)c1ccccc1",6.7,1,"Fathead Minnow","training set",12.54893807,1.83169,9.305065193,0]
["LC50","2,3,6-Trimethylnaphthalene","c12cc(ccc1cc(c(c2)C)C)C",6.7,1,"Fathead Minnow","training set",13,2.92386,17.8746353,0]
["LC50","Ioxynil","c1c(cc(c(c1I)O)I)C#N",6.8,1,"Fathead Minnow","training set",233.4117745,2.53929,9.062956049,0.03849]
["LC50","n-Octyl cyanide","CCCCCCCCC#N",6.9,1,"Fathead Minnow","training set",10.3599803,3.32679,2.158594892,0]
["LC50","4-amino-2,6-dinitrotoluene","O=[N+]([O-])c1c(c(cc(N)c1)[N+]([O-])=O)C",6.9,1,"Fathead Minnow","training set",18.17781705,1.44782,1.543148148,0.0881]
["LC50","2,3-Dimethyl-1,3-butadiene","CC(=C)C(=C)C",6.91,1,"Fathead Minnow","training set",6,1.99098,9.439814815,0]
["LC50","Cyclohexane, 1,2-dimethyl-, (1R,2S)-rel-","C[P+]1CCCC[P+](C1)(C)C",7,1,"Rainbow Trout","training set",21.3008276,4.07658,0,0]
["LC50","Nitrofen (technical grade)","c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)Cl",7,1,"Rainbow Trout","training set",36.10928722,5.61558,16.54030817,0]
["LC50","Simetryn","CCNc1nc(nc(n1)SC)NCC",7,1,"Rainbow Trout","training set",21.92765454,2.67267,2.428240741,0.07024]
["LC50","3,4-Dichloro-1-butene","C=CC(CCl)Cl",7.17,1,"Fathead Minnow","training set",21.42589982,1.94479,5.784322702,0]
["LC50","Ethyl 4-aminobenzoate","CCOC(=O)c1ccc(cc1)N",7.2,1,"Rainbow Trout","training set",13.90891837,1.41389,7.505276361,0.08016]
["LC50","Pentachloroethane","C(C(Cl)(Cl)Cl)(Cl)Cl",7.2,1,"Bluegill","training set",45.56474954,3.1603,0,0]
["LC50","2,4-D, 2-ethylhexyl ester","CCCCC(CC)COC(=O)COc1ccc(cc1Cl)Cl",7.2,1,"Rainbow Trout","training set",38.74930692,5.86648,9.459314648,0]
["LC50","Benzidine","c1cc(ccc1c2ccc(cc2)N)N",7.4,1,"Rainbow Trout","training set",14.7199606,3.67469,19.44893634,0.10159]
["LC50","Pebulate","CCCCN(CC)C(=O)SCCC",7.4,1,"Rainbow Trout","training set",20.26220238,2.80469,0.544259259,0]
["LC50","CRESOL, PARA-","Cc1ccc(cc1)O",7.4617,1,"Rainbow Trout","training set",8.774469036,1.79081,8.591111111,0.05509]
["LC50","Pyridaphenthion","CCOP(=S)(OCC)Oc1ccc(=O)n(n1)c2ccccc2",7.5,1,"Rainbow Trout","training set",37.59600358,3.57477,13.18266527,0]
["LC50","1,2-Dimethylbenzene","Cc1ccccc1C",7.6,1,"Rainbow Trout","training set",8,1.74264,11.09259259,0]
["LC50","2-Ethylhexyl (2R)-2-(2,4-dichlorophenoxy)propanoate","Clc1cc(Cl)ccc1O[C@H](C)C(=O)OCC(CC)CCCC",7.7,1,"Bluegill","training set",39.74930692,6.25498,9.480289705,0]
["LC50","1,2,4-Trimethylbenzene","Cc1ccc(c(c1)C)C",7.72,1,"Fathead Minnow","training set",9,1.77066,10.60759259,0]
["LC50","Flutriafol","c1ccc(c(c1)C(Cn2cncn2)(c3ccc(cc3)F)O)F",7.8,1,"Rainbow Trout","training set",26.85849822,1.57969,13.48601106,0.02568]
["LC50","Piperine","c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2",7.84,1,"Fathead Minnow","training set",23.68338741,3.47536,15.70735793,0]
["LC50","1,1-Dimethylhydrazine","CN(C)N",7.85,1,"Fathead Minnow","training set",4.719960603,-0.5783,0,0.2]
["LC50","1,5-Dimethyl-2,4-dinitrobenzene","O=[N+]([O-])c1cc(c(cc1C)C)[N+]([O-])=O",7.9,1,"Fathead Minnow","training set",17.81783674,2.51024,2.848888889,0]
["LC50","Trichlorfon","COP(=O)(C(C(Cl)(Cl)Cl)O)OC",7.9,1,"Fathead Minnow","training set",43.88713967,1.5145,0,0.06233]
["LC50","Methoprotryne","CC(C)Nc1nc(nc(n1)SC)NCCCOC",8,1,"Rainbow Trout","training set",26.70212358,3.07777,2.36998714,0.05685]
["LC50","Siduron","CC1CCCCC1NC(=O)Nc2ccccc2",8.1,1,"Rainbow Trout","training set",18.49442964,3.58488,10.30647935,0.05181]
["LC50","isoprothiolane","CC(C)OC(=O)C(=C1SCCS1)C(=O)OC(C)C",8.1,1,"Rainbow Trout","training set",33.35338222,2.74128,0.732170782,0]
["LC50","2,3,6-Trimethylphenol","Cc1ccc(c(c1C)O)C",8.2,1,"Fathead Minnow","training set",10.77446904,1.90156,7.452222222,0.04333]
["LC50","Isopropyl disulfide","CC(C)SSC(C)C",8.31,1,"Fathead Minnow","training set",20.25550608,3.1846,0,0]
["LC50","Acrylonitrile","C=CC#N",8.4,1,"Fathead Minnow","training set",4.359980301,0.68838,5.993055556,0]
["LC50","Halofenozide","CC(C)(C)N(C(=O)c1ccccc1)NC(=O)c2ccc(cc2)Cl",8.4,1,"Bluegill","training set",32.98184858,3.89409,18.22730079,0.02214]
["LC50","Ethoxylated C9-11 alcohols","CCCCCCCCCCOCC",8.5,1,"Fathead Minnow","training set",13.77446904,4.1636,0,0]
["LC50","4-Dimethylamino-3-methyl-2-butanone","CC(CN(C)C)C(=O)C",8.5,1,"Fathead Minnow","training set",10.13444934,1.00699,0.267314815,0]
["LC50","3-Methylindole","Cc1c[nH]c2c1cccc2",8.84,1,"Fathead Minnow","training set",10.3599803,1.71402,14.20222222,0.04]
["LC50","Ethyl hexanoate","CCCCCC(=O)OCC",8.94,1,"Fathead Minnow","training set",11.54893807,2.36369,-0.059305556,0]
["LC50","Dimethyl aminoterephthalate","COC(=O)c1ccc(c(c1)N)C(=O)OC",8.94,1,"Fathead Minnow","training set",18.45785644,0.81039,3.916238662,0.07425]
["LC50","1-Methylnapthalene","Cc1cccc2c1cccc2",9,1,"Fathead Minnow","training set",11,2.86782,18.8587963,0]
["LC50","Azulene","C1CCC2CCCC2CC1",9,1,"Fathead Minnow","training set",10,3.3668,0,0]
["LC50","Cyanazine","CCNc1nc(nc(n1)Cl)NC(C)(C)C#N",9,1,"Rainbow Trout","training set",25.87283172,2.74237,3.932354655,0.06587]
["LC50","Methyl 2-aminobenzoate","COC(=O)c1ccccc1N",9.12,1,"Bluegill","training set",12.90891837,1.02379,7.245462963,0.08858]
["LC50","3-Trifluoromethyl-4-nitrophenol sodium salt","c1cc(c(cc1[O-])C(F)(F)F)[N+](=O)[O-].[Na+]",9.14,1,"Fathead Minnow","training set",21.18951983,1.8217,-2.077361111,0]
["LC50","3-Benzyloxyaniline","c1ccc(cc1)COc2cccc(c2)N",9.14,1,"Fathead Minnow","training set",16.13444934,3.00909,20.18586861,0.05621]
["LC50","Napropamide","CCN(CC)C(=O)C(C)Oc1cccc2c1cccc2",9.4,1,"Rainbow Trout","training set",21.90891837,4.21018,16.87636674,0]
["LC50","Trimedlure","CC1CC(CCC1C(=O)OC(C)(C)C)Cl",9.6,1,"Rainbow Trout","training set",24.26188798,3.60559,0.019934842,0]
["LC50","3-Chloro-4-methylaniline hydrochloride","Cc1ccc(cc1Cl)N.Cl",9.7,1,"Rainbow Trout","training set",17.07293021,3.05851,9.750096022,0.09466]
["LC50","Potassium ethyl xanthate","CCOC(=S)[S-].[K+]",9.8,1,"Rainbow Trout","training set",19.02997511,0.8547,1.391203704,0]
["LC50","2-Methylbutanal","CCC(C)C=O",9.97,1,"Fathead Minnow","training set",6.774469036,1.46529,0.972222222,0]
["LC50","Methanone, [4-(dodecyloxy)-2-hydroxyphenyl]phenyl-","O=C(c1ccccc1)c2ccc(OCCCCCCCCCCCC)cc2O",10,1,"Rainbow Trout","training set",30.32340711,6.89129,15.17726601,0.01663]
["LC50","Proxan-sodium","CC(C)OC(=S)[S-].[Na+]",10,1,"Bluegill","training set",20.02997511,1.2432,1.388888889,0]
["LC50","Mepronil","Cc1ccccc1C(=O)Nc2cccc(c2)OC(C)C",10,1,"Rainbow Trout","training set",21.90891837,4.37731,17.96780514,0.02365]
["LC50","Chloramben","c1c(cc(c(c1C(=O)O)Cl)N)Cl",10,1,"Bluegill","training set",29.33481819,2.24219,5.680500686,0.13508]
["LC50","Norbornylene","C1CC2CC1C=C2",10,1,"Fathead Minnow","training set",7,1.89869,4.766203704,0]
["LC50","Thuringiensin","c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)OC(C(C(C(C(=O)O)O)OP(=O)(O)O)O)C(=O)O)CO)O)O)N",10,1,"Rainbow Trout","training set",69.16522698,-5.63612,-1.480217147,0.16212]
["LC50","Maleic hydrazide","c1cc(=O)[nH][nH]c1=O",10,1,"Bluegill","training set",10.26889867,-1.13632,1.728425926,0.13833]
["LC50","4-Chloropyridine hydrochloride","c1cnccc1Cl.Cl",10,1,"Bluegill","training set",15.07293021,1.735,9.168552812,0]
["LC50","Mecoprop","Cc1cc(ccc1OC(C)C(=O)O)Cl",10,1,"Rainbow Trout","training set",24.03635701,3.00931,7.85464235,0.04088]
["LC50","2-Ethyl-1-hexanol","CCCCC(CC)CO",10,1,"Bluegill","training set",9.774469036,2.1951,0,0.04852]
["LC50","4-Chloropyridine 1-oxide","c1c[n+](ccc1Cl)[O-]",10,1,"Bluegill","training set",16.84739924,0.9734,8.00383059,0]
["LC50","4-Nitrobenzaldehyde","c1cc(ccc1C=O)[N+](=O)[O-]",10.1,0,"Fathead Minnow","training set",13.68338741,1.23469,6.485362812,0]
["LC50","2-Butyn-1-ol","CC#CCO",10.1,0,"Fathead Minnow","training set",5.774469036,0.08159,4.934027778,0.09222]
["LC50","2,9-Dithiadecane","CSCCCCCCSC",10.1,0,"Fathead Minnow","training set",22.25550608,3.2728,0,0]
["LC50","Pyrimethanil","Cc1cc(nc(n1)Nc2ccccc2)C",10.14,0,"Rainbow Trout","training set",16.0799409,3.79613,15.46288738,0.03]
["LC50","1,4-Methanoazulene, decahydro-4,8,8-trimethyl-9-methylene-, (1S,3aR,4S,8aS)-","CC1(CCCC2(C3C1C(C2=C)CC3)C)C",10.2,0,"Fathead Minnow","training set",15,4.34119,6.080300926,0]
["LC50","4-Ethylphenol","CCc1ccc(cc1)O",10.4,0,"Fathead Minnow","training set",9.774469036,2.32519,8.863425926,0.04852]
["LC50","Carbon Tetrachloride","C(Cl)(Cl)(Cl)Cl",10.4,0,"Fathead Minnow","training set",35.85179963,2.5529,0,0]
["LC50","Aniline","c1ccc(cc1)N",10.6,0,"Rainbow Trout","training set",7.359980301,2.37709,10.30888889,0.10159]
["LC50","Epichlorohydrin","C1C(O1)CCl",10.6,0,"Fathead Minnow","training set",13.48741894,0.624,0,0]
["LC50","Isolane","Cc1cc(n(n1)C(C)C)OC(=O)N(C)C",10.7,0,"Rainbow Trout","training set",17.62887897,2.51629,2.684959373,0]
["LC50","Diethyl propanedioate","CCOC(=O)CC(=O)OCC",10.8,0,"Fathead Minnow","training set",14.09787614,0.73659,-1.072314815,0]
["LC50","Benzophenone","c1ccc(cc1)C(=O)c2ccccc2",10.89,0,"Fathead Minnow","training set",14.77446904,2.88599,20.1537037,0]
["LC50","2,4-Dinitro-m-toluidine","Cc1c(ccc(c1[N+](=O)[O-])N)[N+](=O)[O-]",10.9,0,"Fathead Minnow","training set",18.17781705,1.44782,1.503888889,0.0881]
["LC50","Methyl p-chlorobenzoate","COC(=O)c1ccc(cc1)Cl",10.9,0,"Fathead Minnow","training set",20.26188798,2.09499,9.144987402,0]
["LC50","Triforine","C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O",11,0,"Rainbow Trout","training set",71.26655872,1.72249,1.768111545,0.06079]
["LC50","4-Propylphenol","CCCc1ccc(cc1)O",11,0,"Fathead Minnow","training set",10.77446904,2.71529,9.007734316,0.04333]
["LC50","Tetrasul","c1cc(ccc1Sc2cc(c(cc2Cl)Cl)Cl)Cl",11,0,"Rainbow Trout","training set",53.97955267,5.88449,24.80352176,0]
["LC50","Cyclanilide","c1cc(c(cc1Cl)Cl)NC(=O)C2(CC2)C(=O)O",11,0,"Rainbow Trout","training set",35.10928722,3.63068,7.856528143,0.06732]
["LC50","Methanesulfonyl chloride","CS(=O)(=O)Cl",11,0,"Bluegill","training set",20.38964102,1.2656,0,0]
["LC50","Bromomethane","CBr",11,0,"Bluegill","training set",45.25809079,1.0111,0,0]
["LC50","1,1-Diphenyl-2-propyn-1-ol","C#CC(c1ccccc1)(c2ccccc2)O",11.1,0,"Fathead Minnow","training set",16.77446904,2.06149,27.90148148,0.02635]
["LC50","Bronopol","C(C(CO)([N+](=O)[O-])Br)O",11.17,0,"Bluegill","training set",55.71594723,-0.8021,0,0.14411]
["LC50","Diquat","c1cc[n+]2c(c1)-c3cccc[n+]3CC2",11.2,0,"Rainbow Trout","training set",14.7199606,3.39118,19.59685185,0]
["LC50","Tris(2-butoxyethyl) phosphate","CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC",11.2,0,"Fathead Minnow","training set",37.07169705,3.6144,0,0]
["LC50","Butyl butyrate","CCCCOC(=O)CCC",11.6,0,"Fathead Minnow","training set",11.54893807,2.36369,-0.059305556,0]
["LC50","But-3-yn-2-ol","CC(C#C)O",11.7,0,"Fathead Minnow","training set",5.774469036,0.07999,6.75462963,0.09222]
["LC50","2,4'-Dichloroacetophenone","C1=CC(=CC=C1C(=O)CCl)Cl",11.7,0,"Fathead Minnow","training set",27.20036885,2.72989,10.54841291,0]
["LC50","Diethyl Phthalate","CCOC(=O)c1ccccc1C(=O)OCC",12,0,"Rainbow Trout","training set",19.09787614,2.00839,5.903932351,0]
["LC50","Dicyclopentadiene","C1C=CC2C1C3CC2C=C3",12,0,"Fathead Minnow","training set",10,2.23698,9.695092593,0]
["LC50","2-Anthracenesulfonic acid, 1-amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-, monosodium salt","[Na+].[O-]S(=O)(=O)c3cc(c2C(=O)c1ccccc1C(=O)c2c3N)Nc4ccccc4",12,0,"Fathead Minnow","training set",38.72005882,3.77427,14.54984558,0.05565]
["LC50","Prometon","CC(C)Nc1nc(nc(n1)OC)NC(C)C",12,0,"Rainbow Trout","training set",18.57437054,2.33118,1.343796296,0.06366]
["LC50","3-Methyl-2,6-dinitrobenzenamine","Cc1ccc(c(c1[N+](=O)[O-])N)[N+](=O)[O-]",12.2,0,"Fathead Minnow","training set",18.17781705,1.44782,1.503888889,0.0881]
["LC50","Pentanal","CCCCC=O",12.4,0,"Fathead Minnow","training set",6.774469036,1.60939,0.961805556,0]
["LC50","2-nitrobenzaldehyde","c1ccc(c(c1)C=O)[N+](=O)[O-]",12.5,0,"Fathead Minnow","training set",13.68338741,1.23469,6.231018519,0]
["LC50","Cyanic acid, potassium salt","C(#N)[O-].[K+]",12.5,0,"Rainbow Trout","training set",4.134449337,-1.10601,0.5,0]
["LC50","2,6-dinitro-4-methylaniline","O=[N+]([O-])c1cc(cc([N+]([O-])=O)c1N)C",13,0,"Fathead Minnow","training set",18.17781705,1.39311,1.543148148,0.0881]
["LC50","Primisulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC(F)F)OC(F)F",13,0,"Rainbow Trout","training set",49.99713405,2.90207,-0.555051984,0.0471]
["LC50","2,4,6-Trimethylphenol","Cc1cc(c(c(c1)C)O)C",13,0,"Fathead Minnow","training set",10.77446904,1.90156,7.48462963,0.04333]
["LC50","3-(Hexahydro-4,7-methanoindan-5-yl)-1,1-dimethylurea","CN(C)C(=O)NC1CC2CC1C3C2CCC3",13,0,"Bluegill","training set",17.49442964,1.68029,0.089904573,0.02929]
["LC50","2,4-Dihydroxybenzaldehyde","c1cc(c(cc1O)O)C=O",13.1,0,"Fathead Minnow","training set",12.32340711,0.87869,4.245833333,0.105]
["LC50","2-Allylphenol","C=CCc1ccccc1O",13.2,0,"Fathead Minnow","training set",10.77446904,2.41748,13.91064815,0.04333]
["LC50","Chlordimeform","Cc1cc(ccc1N=CN(C)C)Cl",13.2,0,"Rainbow Trout","training set",21.43291051,2.16121,12.05410049,0]
["LC50","Triethyl nitrilotricarboxylate","CCOC(=O)N(C(=O)OCC)C(=O)OCC",13.3,0,"Fathead Minnow","training set",21.00679451,1.35589,-3.335,0]
["LC50","Chloroform","C(Cl)(Cl)Cl",13.3,0,"Bluegill","training set",27.13884972,1.9864,0,0]
["LC50","Butyraldehyde","CCCC=O",13.4,0,"Fathead Minnow","training set",5.774469036,1.21929,0.930555556,0]
["LC50","3,4-Dimethylphenol","Cc1ccc(cc1C)O",14,0,"Fathead Minnow","training set",9.774469036,1.81883,8.058703704,0.04852]
["LC50","Triadimenol","CC(C)(C)C(C(n1cncn1)Oc2ccc(cc2)Cl)O",14,0,"Rainbow Trout","training set",30.34182888,3.53569,12.97070483,0.02719]
["LC50","Vinyl Acetate","CC(=O)OC=C",14,0,"Fathead Minnow","training set",7.548938071,0.85308,3.928611111,0]
["LC50","2,3-Benzofuran","c1ccc2c(c1)cco2",14,0,"Fathead Minnow","training set",9.774469036,2.35889,13.71546296,0]
["LC50","2,3,6-Trichlorophenylacetic acid sodium salt","c1cc(c(c(c1Cl)CC(=O)[O-])Cl)Cl.[Na+]",14,0,"Bluegill","training set",37.68778779,2.17309,8.34867214,0]
["LC50","Methyl 6-amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylate","COC(=O)c1c(c(nc(n1)C2CC2)N)Cl",14,0,"Rainbow Trout","training set",25.34182888,2.15497,1.827395405,0.07387]
["LC50","2,6-Diisopropylaniline","CC(C)c1cccc(c1N)C(C)C",14.2,0,"Fathead Minnow","training set",13.3599803,4.62389,9.850555556,0.05744]
["LC50","Fluroxypyr","C(C(=O)O)Oc1c(c(c(c(n1)F)Cl)N)Cl",14.3,0,"Bluegill","training set",34.97131166,2.30778,-0.316293969,0.12873]
["LC50","2-amino-4,6-dinitrotoluene","Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])N",14.8,0,"Fathead Minnow","training set",18.17781705,2.55611,1.566296296,0.0881]
["LC50","Methylene blue","CN(C)c1ccc2c(c1)[s+]c3cc(ccc3n2)N(C)C.[Cl-]",15,0,"Fathead Minnow","training set",27.20769394,3.72538,21.31803655,0]
["LC50","HMX (Octogen)","C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]",15,0,"Fathead Minnow","training set",29.07559469,-2.7592,0,0]
["LC50","4-(4-(Acetyloxy)phenyl)-2-butanone","CC(=O)CCc1ccc(cc1)OC(=O)C",15,0,"Bluegill","training set",17.32340711,2.86818,8.649645692,0]
["LC50","2-Chloro-6-methylbenzonitrile","Cc1cccc(c1C#N)Cl",15.1,0,"Fathead Minnow","training set",18.07293021,2.36062,11.40867627,0]
["LC50","2-Nonanone","CCCCCCCC(=O)C",15.2,0,"Fathead Minnow","training set",10.77446904,3.16979,0.330091175,0]
["LC50","Flurprimidol","CC(C)C(c1ccc(cc1)OC(F)(F)F)(c2cncnc2)O",15.22,0,"Bluegill","training set",28.77503109,3.19409,9.986413255,0.02861]
["LC50","2,3-dimethylpentanal","CCC(C)C(C)C=O",16,0,"Fathead Minnow","training set",8.774469036,2.10139,1.021990741,0]
["LC50","Warfarin","CC(=O)CC(c1ccccc1)c2c(c3ccccc3oc2=O)O",16,0,"Rainbow Trout","training set",26.09787614,4.18957,16.91977686,0.02222]
["LC50","4-Phenylpyridine","c1ccc(cc1)c2ccncc2",16.1,0,"Fathead Minnow","training set",12.3599803,2.797,20.36244756,0]
["LC50","3-Pyridinecarboxaldehyde","c1cc(cnc1)C=O",16.4,0,"Fathead Minnow","training set",9.134449337,0.86249,7.975925926,0]
["LC50","N,N-Diethylaniline","CCN(CC)c1ccccc1",16.4,0,"Fathead Minnow","training set",11.3599803,2.5328,11.81148148,0]
["LC50","Diethyl hexanedioate","CCOC(=O)CCCCC(=O)OCC",16.8,0,"Fathead Minnow","training set",17.09787614,1.90689,-0.395631719,0]
["LC50","4-Fluoroaniline","c1cc(ccc1N)F",16.9,0,"Fathead Minnow","training set",9.86202444,1.06899,6.042222222,0.11786]
["LC50","Acifluorfen sodium","c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)[O-])[N+](=O)[O-].[Na+]",17,0,"Rainbow Trout","training set",40.4514078,3.40988,2.38436104,0]
["LC50","Dimethylamine","CNC",17,0,"Rainbow Trout","training set",3.359980301,-0.1644,0,0.13333]
["LC50","Spiroxamine","CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C",17,0,"Rainbow Trout","training set",22.90891837,4.0663,0,0]
["LC50","(1S)-(-)-Camphor","CC1([C@H]2CC[C@@]1(C(=O)C2)C)C",17,0,"Fathead Minnow","training set",11.77446904,2.63559,0.512731481,0]
["LC50","2,4,5-T, Isooctyl ester, 64%","CCCC(CC)CCOC(=O)COc1cc(c(cc1Cl)Cl)Cl",17,0,"Rainbow Trout","training set",47.46225683,6.51988,9.263376895,0]
["LC50","Citronella oil","CC(CCC=C(C)C)CC=O",17.3,0,"Rainbow Trout","training set",11.77446904,3.11798,4.594811036,0]
["LC50","Dimethyl phosphate","COP(=O)(O)OC",18,0,"Fathead Minnow","training set",15.74828994,-0.6004,0,0.10119]
["LC50","5,9,14,18-Anthrazinetetrone, 7,16-dichloro-6,15-dihydro-","O=C2c1c7c(c(Cl)cc1C(=O)c3ccccc23)Nc5c(c(Cl)cc4C(=O)c6c(C(=O)c45)cccc6)N7",18,0,"Fathead Minnow","training set",55.24373656,7.51337,24.18982241,0.02871]
["LC50","Butyl acetate","CCCCOC(=O)C",18,0,"Fathead Minnow","training set",9.548938071,1.58349,-0.181990741,0]
["LC50","Carbonodithioic acid, O-pentyl ester, potassium salt","CCCCCOC(=S)[S-].[K+]",18,0,"Rainbow Trout","training set",22.02997511,2.025,1.426947279,0]
["LC50","Ethoxyquin","CCOc1ccc2c(c1)C(=CC(N2)(C)C)C",18,0,"Rainbow Trout","training set",17.13444934,4.79358,13.14827098,0.02782]
["LC50","Diethylmaleate","CCOC(=O)/C=CC(=O)OCC",18,0,"Fathead Minnow","training set",15.09787614,0.82888,1.01324641,0]
["LC50","5-Hexyldihydro-2(3H)-furanone","CCCCCCC1CCC(=O)O1",18,0,"Fathead Minnow","training set",13.54893807,2.89629,-0.004174514,0]
["LC50","Secbumeton","CCC(C)Nc1nc(nc(n1)OC)NCC",18,0,"Rainbow Trout","training set",18.57437054,2.33278,1.383385299,0.06366]
["LC50","trans-1,2-Dichlorocyclohexane","C1CC[C@H]([C@@H](C1)Cl)Cl",18.4,0,"Fathead Minnow","training set",23.42589982,2.7752,0,0]
["LC50","Metalaxyl","Cc1cccc(c1N(C(C)C(=O)OC)C(=O)COC)C",18.4,0,"Rainbow Trout","training set",23.45785644,2.09923,7.552943122,0]
["LC50","2,6-Dinitrotoluene","Cc1c(cccc1[N+](=O)[O-])[N+](=O)[O-]",18.5,0,"Fathead Minnow","training set",16.81783674,1.86562,3.397592593,0]
["LC50","Decane, 1-bromo-","CCCCCCCCCCBr",18.7,0,"Rainbow Trout","training set",54.25809079,4.522,0,0]
["LC50","2-Methylvaleraldehyde","CCCC(C)C=O",18.8,0,"Fathead Minnow","training set",7.774469036,1.85539,1.003472222,0]
["LC50","Thiocarbanilide","c1ccc(cc1)NC(=S)Nc2ccccc2",18.9,0,"Fathead Minnow","training set",22.84771364,4.09559,23.87770744,0.05185]
["LC50","2-Chloro-4-nitroaniline","c1cc(c(cc1[N+](=O)[O-])Cl)N",18.9,0,"Fathead Minnow","training set",20.98184858,2.25129,6.191947874,0.10376]
["LC50","(1R,2S,5R)-(-)-menthol","C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C",18.9,0,"Fathead Minnow","training set",11.77446904,2.4395,0,0.03914]
["LC50","Clethodim","CC/C(=NOC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O",19,0,"Rainbow Trout","training set",39.52409035,4.93067,5.209611411,0.02328]
["LC50","Cyproconazole","CC(C1CC1)C(Cn2cncn2)(c3ccc(cc3)Cl)O",19,0,"Rainbow Trout","training set",29.56735985,2.5243,13.96259074,0.02536]
["LC50","Clomazone","CC1(CON(C1=O)Cc2ccccc2Cl)C",19,0,"Rainbow Trout","training set",25.62186828,2.53439,10.86087117,0]
["LC50","Thidiazuron","c1ccc(cc1)NC(=O)Nc2cnns2",19,0,"Rainbow Trout","training set",23.34214328,2.98027,12.39605183,0.06771]
["LC50","Silvex, isooctyl ester","Clc1cc(OC(C(=O)OCCCC(C)CCC)C)c(Cl)cc1Cl",19,0,"Fathead Minnow","training set",48.46225683,6.90838,9.266680501,0]
["LC50","2-Fluorotoluene","Cc1ccccc1F",19.3,0,"Fathead Minnow","training set",9.502044139,1.56952,7.269259259,0]
["LC50","2,4-Hexadiene","C/C=C/C=C/C",19.4,0,"Fathead Minnow","training set",6,1.99098,8,0]
["LC50","Allyl chloride","C=CCCl",19.78,0,"Fathead Minnow","training set",11.71294991,1.33739,5.46776406,0]
["LC50","Oxycarboxin","CC1=C(S(=O)(=O)CCO1)C(=O)Nc2ccccc2",19.9,0,"Rainbow Trout","training set",27.58560948,3.14257,8.809305254,0.03197]
["LC50","Carbamazepine","c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N",19.9,0,"Rainbow Trout","training set",19.49442964,3.22067,22.50854497,0.0487]
["LC50","1,1,1,2-Tetrachloroethane","C(C(Cl)(Cl)Cl)Cl",20,0,"Bluegill","training set",36.85179963,2.5954,0,0]
["LC50","Bis(2-ethylhexyl) phosphate","CCCCC(CC)COP(=O)(O)OCC(CC)CCCC",20,0,"Rainbow Trout","training set",29.74828994,4.5728,0,0.02439]
["LC50","2,4-Dimethoxybenzaldehyde","COc1ccc(c(c1)OC)C=O",20.1,0,"Fathead Minnow","training set",14.32340711,1.48469,7.526805556,0]
["LC50","2,6-Dimethoxytoluene","Cc1c(cccc1OC)OC",20.2,0,"Fathead Minnow","training set",12.54893807,2.28732,8.506111111,0]
["LC50","1,1,2,2-Tetrachloroethane","C(C(Cl)Cl)(Cl)Cl",20.3,0,"Fathead Minnow","training set",36.85179963,2.5938,0,0]
["LC50","4-Bromophenyl 3-pyridyl ketone","c1cc(cnc1)C(=O)c2ccc(cc2)Br",20.4,0,"Fathead Minnow","training set",59.39254013,3.04349,17.51385677,0]
["LC50","Halosulfuron-methyl","Cn1c(c(c(n1)Cl)C(=O)OC)S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC",21,0,"Bluegill","training set",49.421868,1.50856,-0.753825195,0.04743]
["LC50","Sodium tetrathiocarbonate","C(=S)([S-])S[S-].[Na+].[Na+]",21,0,"Bluegill","training set",29.51101215,1.0133,2.147633745,0]
["LC50","Decanamide, N,N-dimethyl-","CCCCCCCCCC(=O)N(C)C",21,0,"Rainbow Trout","training set",15.13444934,3.44919,0.262553881,0]
["LC50","Methyl esters of fatty acids (100% C8 - C12)","CCCCCCCC(=O)OC",21,0,"Rainbow Trout","training set",12.54893807,2.75379,-0.081945862,0]
["LC50","N,N-Diethylcyclohexylamine","CCN(CC)C1CCCCC1",21.4,0,"Fathead Minnow","training set",11.3599803,2.6609,0,0]
["LC50","N-Benzyladenine","c1ccc(cc1)CNc2c-3ncnc3nc[nH]2",21.4,0,"Rainbow Trout","training set",18.79990151,1.95398,16.78884062,0.05449]
["LC50","2-Chloroethanol","C(CCl)O",21.5,0,"Bluegill","training set",12.48741894,0.2175,0,0.15262]
["LC50","Copper citrate","C(C(=O)O)[C@](CC(=O)[O-])(C(=O)O)O.[Cu+]",22.5,0,"Bluegill","training set",18.42128325,-2.34931,-5.336666667,0.1524]
["LC50","Potassium oleate","CCCCCCCC/C=CCCCCCCCC(=O)[O-].[K+]",23,0,"Bluegill","training set",21.54893807,4.93388,3.727759859,0]
["LC50","Phosphorodithioic acid, O,O-dimethyl ester","COP(=S)(OC)S",23.5,0,"Fathead Minnow","training set",26.45485795,1.1041,0,0.08333]
["LC50","Methyl p-nitrobenzoate","COC(=O)c1ccc(cc1)[N+](=O)[O-]",23.6,0,"Fathead Minnow","training set",16.45785644,1.20879,4.960695389,0]
["LC50","Paclobutrazol","CC(C)(C)[C@@H]([C@H](Cc1ccc(cc1)Cl)n2cncn2)O",23.6,0,"Bluegill","training set",29.56735985,3.1223,14.45014928,0.02536]
["LC50","4-(Diethylamino)benzaldehyde","CCN(CC)c1ccc(cc1)C=O",23.9,0,"Fathead Minnow","training set",14.13444934,2.31369,10.43735828,0]
["LC50","Eugenol","COc1cc(ccc1O)CC=C",24,0,"Fathead Minnow","training set",13.54893807,2.42608,12.47719104,0.0406]
["LC50","Propanoic acid, 2-hydroxy-, octyl ester","CCCCCCCCOC(=O)C(C)O",24,0,"Fathead Minnow","training set",16.32340711,2.50479,-0.515223897,0.03762]
["LC50","Docusate sodium","CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]",24,0,"Rainbow Trout","training set",39.54903629,4.35719,-1.930201787,0]
["LC50","5-Methyl-2-nitroaniline","Cc1ccc(c(c1)N)[N+](=O)[O-]",24.2,0,"Fathead Minnow","training set",13.26889867,1.62591,5.76,0.09417]
["LC50","Nitrobenzene","c1ccc(cc1)[N+](=O)[O-]",24.253,0,"Rainbow Trout","training set",10.90891837,2.01569,8.07037037,0]
["LC50","2-Methyl-6-nitroaniline","Cc1cccc(c1N)[N+](=O)[O-]",24.3,0,"Fathead Minnow","training set",13.26889867,1.68062,5.704444444,0.09417]
["LC50","2,4-Dinitrotoluene","Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",24.3,0,"Fathead Minnow","training set",16.81783674,2.42751,3.468148148,0]
["LC50","Chloroxynil","c1c(cc(c(c1Cl)O)Cl)C#N",24.3,0,"Fathead Minnow","training set",27.56034915,2.63689,8.628463649,0.05256]
["LC50","2,4,4-Trimethyl-2-pentanamine","CC(C)(C)CC(C)(C)N",24.6,0,"Fathead Minnow","training set",9.359980301,2.1599,0,0.08081]
["LC50","Butyl ether","CCCCOCCCC",24.7,0,"Bluegill","training set",9.774469036,2.6032,0,0]
["LC50","4-Methyl-2-nitroaniline","Cc1ccc(c(c1)[N+](=O)[O-])N",24.8,0,"Fathead Minnow","training set",13.26889867,1.62591,5.751851852,0.09417]
["LC50","Diethylamine","CCNCC",25,0,"Rainbow Trout","training set",5.359980301,0.6158,0,0.08]
["LC50","Amantadine","C1C2CC3CC1CC(C2)(C3)N",25,0,"Fathead Minnow","training set",11.3599803,1.9139,0,0.06713]
["LC50","Thiacloprid","c1cc(ncc1CN2CCS/C2=NC#N)Cl",25.2,0,"Bluegill","training set",31.28062415,1.74528,11.66629405,0]
["LC50","1,5-Dichloropentane","C(CCCl)CCCl",25.3,0,"Fathead Minnow","training set",22.42589982,2.6343,0,0]
["LC50","4-Methyl-3-nitroaniline","Cc1ccc(cc1[N+](=O)[O-])N",25.8,0,"Fathead Minnow","training set",13.26889867,1.68062,5.751851852,0.09417]
["LC50","4-Ethoxy-2-nitroaniline","CCOc1ccc(c(c1)[N+](=O)[O-])N",26,0,"Fathead Minnow","training set",16.04336771,1.99659,4.87143802,0.08513]
["LC50","Versatic 10","CCCCCCCCCC(=O)O",26,0,"Rainbow Trout","training set",13.54893807,3.44559,-0.663372045,0.0406]
["LC50","Monuron","CN(C)C(=O)Nc1ccc(cc1)Cl",26,0,"Bluegill","training set",22.20737955,2.63158,10.02780609,0.04095]
["LC50","N,N-Diphenylformamide","c1ccc(cc1)N(C=O)c2ccccc2",26.3,0,"Fathead Minnow","training set",16.13444934,3.74208,21.69036281,0]
["LC50","2,6-Dimethylphenol","Cc1cccc(c1O)C",27,0,"Fathead Minnow","training set",9.774469036,1.87354,8.011296296,0.04852]
["LC50","Methyl 4-chloro-2-nitrobenzoate","COC(=O)c1ccc(cc1[N+](=O)[O-])Cl",27.2,0,"Fathead Minnow","training set",25.17080635,1.86219,4.565820736,0]
["LC50","p-Ethoxybenzaldehyde","CCOc1ccc(cc1)C=O",27.6,0,"Fathead Minnow","training set",12.54893807,1.86619,9.331642101,0]
["LC50","2-Ethoxyethyl methacrylate","CCOCCOC(=O)C(=C)C",27.7,0,"Fathead Minnow","training set",13.32340711,1.30228,3.49988607,0]
["LC50","tert-Butylamine","CC(C)(C)N",28,0,"Rainbow Trout","training set",5.359980301,0.7436,0,0.13714]
["LC50","2-Hydroxypropyl methanethiosulfonate","CC(CSS(=O)(=O)C)O",28,0,"Rainbow Trout","training set",23.57891318,1.1408,0,0.07148]
["LC50","Dicamba","COc1c(ccc(c1C(=O)O)Cl)Cl",28,0,"Rainbow Trout","training set",30.74930692,2.66859,5.841287723,0.04874]
["LC50","1-Fluoro-4-nitrobenzene","c1cc(ccc1[N+](=O)[O-])F",28.4,0,"Fathead Minnow","training set",13.41096251,2.15479,3.785185185,0]
["LC50","4-Methoxyphenol","COc1ccc(cc1)O",28.552,0,"Rainbow Trout","training set",10.54893807,1.77139,7.588981481,0.05704]
["LC50","2-Amino-5-chlorobenzonitrile","c1cc(c(cc1Cl)C#N)N",28.6,0,"Fathead Minnow","training set",18.43291051,1.86009,10.02196331,0.09143]
["LC50","Linalool","CC(=CCCC(C)(C=C)O)C",28.8,0,"Rainbow Trout","training set",11.77446904,2.52218,8.567708333,0.03914]
["LC50","Pirimicarb","Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C",29,0,"Rainbow Trout","training set",19.98885928,1.67762,1.94585034,0]
["LC50","Bromoform","C(Br)(Br)Br",29,0,"Bluegill","training set",133.7742724,2.4547,0,0]
["LC50","Propham","CC(C)OC(=O)Nc1ccccc1",29,0,"Bluegill","training set",14.90891837,2.84158,9.534557823,0.03919]
["LC50","tert-Butyl sulfide","CC(C)(C)SC(C)(C)C",29.1,0,"Fathead Minnow","training set",15.12775304,3.3166,0,0]
["LC50","Dioxacarb","CNC(=O)Oc1ccccc1C2OCCO2",29.2,0,"Rainbow Trout","training set",19.45785644,1.26259,7.819734505,0.03627]
["LC50","1-iodohexadecane","CCCCCCCCCCCCCCCCI",30,0,"Rainbow Trout","training set",127.6386626,6.9027,0,0]
["LC50","3-Nitrotoluene","Cc1cccc(c1)[N+](=O)[O-]",30,0,"Fathead Minnow","training set",11.90891837,2.04371,7.58537037,0]
["LC50","Nitralin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-]",30,0,"Rainbow Trout","training set",34.85450816,3.89359,0.431452927,0]
["LC50","Thioglycolic acid","C(C(=O)O)S",30,0,"Fathead Minnow","training set",12.67669111,0.23469,-0.661694102,0.21714]
["LC50","alpha,alpha,alpha-4-Tetrafluoro-m-toluidine","c1cc(c(cc1N)C(F)(F)F)F",30.1,0,"Fathead Minnow","training set",18.36815686,1.8014,-0.41587963,0.11497]
["LC50","1-Hexen-3-ol","CCCC(C=C)O",30.4,0,"Fathead Minnow","training set",7.774469036,1.25959,4.988240741,0.06369]
["LC50","Acetaldehyde","CC=O",30.8,0,"Fathead Minnow","training set",3.774469036,0.43909,0.75,0]
["LC50","5-Nonanone","CCCCC(=O)CCCC",31,0,"Fathead Minnow","training set",10.77446904,3.16979,0.44787037,0]
["LC50","Quinclorac","c1cc(c(c2c1cc(cn2)Cl)C(=O)O)Cl",31.6,0,"Bluegill","training set",32.33481819,3.20819,10.8978295,0.03877]
["LC50","p-(tert-Butyl)benzamide","CC(C)(C)c1ccc(cc1)C(=O)N",31.9,0,"Fathead Minnow","training set",14.13444934,2.05139,8.81704554,0.0653]
["LC50","Butylamine","CCCCN",32,0,"Bluegill","training set",5.359980301,0.7452,0,0.13714]
["LC50","Diphenamid","CN(C)C(=O)C(c1ccccc1)c2ccccc2",32,0,"Bluegill","training set",19.13444934,3.12389,21.9542517,0]
["LC50","Metham sodium","CNC(=S)[S-].[Na+]",34.1,0,"Rainbow Trout","training set",17.61548638,0.0376,1.606481481,0.09778]
["LC50","Benzoyl chloride","c1ccc(cc1)C(=O)Cl",34.1,0,"Fathead Minnow","training set",17.48741894,2.03399,10.51174211,0]
["LC50","1-Heptanol","CCCCCCCO",34.5,0,"Fathead Minnow","training set",8.774469036,1.9491,0,0.05509]
["LC50","Acetic acid, copper salt","CC(=O)O.[Cu]",34.5,0,"Bluegill","training set",5.548938071,0.32479,-0.833333333,0.15667]
["LC50","Tetrahydrofurfuryl methacrylate","CC(=C)C(=O)OCC1CCCO1",34.7,0,"Fathead Minnow","training set",14.32340711,1.44478,3.59464144,0]
["LC50","(+-)-4-Pentyn-2-ol","CC(CC#C)O",35.1,0,"Fathead Minnow","training set",6.774469036,0.47009,7.136574074,0.0754]
["LC50","2-Octanone","CCCCCCC(=O)C",35.3,0,"Fathead Minnow","training set",9.774469036,2.77969,0.325095427,0]
["LC50","N-Allylaniline","C=CCNc1ccccc1",35.9,0,"Fathead Minnow","training set",10.3599803,2.81078,16.66699074,0.04]
["LC50","Brucine","COc1cc2c(cc1OC)N3C4[C@]25CCN6[C@H]5C[C@@H]7[C@H]4C(CC3=O)OCC=C7C6",36,0,"Bluegill","training set",32.81783674,2.79687,12.0607036,0]
["LC50","Metobromuron","CN(C(=O)Nc1ccc(cc1)Br)OC",36,0,"Rainbow Trout","training set",59.52698946,2.67228,9.783641109,0.0381]
["LC50","3-Butyn-1-ol","C#CCCO",36.1,0,"Fathead Minnow","training set",5.774469036,0.08159,6.996388889,0.09222]
["LC50","N-Methylpyrrolidine","CN1CCCC1",36.5,0,"Rainbow Trout","training set",6.359980301,0.712,0,0]
["LC50","1-Bromobutane","CCCCBr",36.7,0,"Fathead Minnow","training set",48.25809079,2.1814,0,0]
["LC50","Carbamic acid, monoammonium salt","C(=O)(N)[O-].[NH4+]",37,0,"Fathead Minnow","training set",5.908918372,-2.11361,-1.583333333,0.29445]
["LC50","Dimethoxane","CC1CC(OC(O1)C)OC(=O)C",37,0,"Rainbow Trout","training set",15.09787614,1.28089,-0.318240741,0]
["LC50","o-Nitrotoluene","Cc1ccccc1[N+](=O)[O-]",37.1,0,"Fathead Minnow","training set",11.90891837,2.09842,7.537962963,0]
["LC50","N,N-Dimethylbenzylamine","CN(C)Cc1ccccc1",37.8,0,"Fathead Minnow","training set",10.3599803,1.4087,11.82324074,0]
["LC50","Isopropyl methacrylate","CC(C)OC(=O)C(=C)C",38,0,"Fathead Minnow","training set",10.54893807,1.67418,3.56662037,0]
["LC50","Cloquintocet-mexyl","CCCCCC(C)OC(=O)COc1ccc(c2c1nccc2)Cl",38,0,"Bluegill","training set",33.39633732,5.51368,13.16851566,0]
["LC50","1,5-Hexadien-3-ol","C=CCC(C=C)O",38.1,0,"Fathead Minnow","training set",7.774469036,0.96178,9.96912037,0.06369]
["LC50","4-Fluoro-N-methylaniline","CNc1ccc(cc1)F",38.4,0,"Fathead Minnow","training set",10.86202444,1.52849,6.951759259,0.05683]
["LC50","Methyl 2,4-dihydroxybenzoate","COC(=O)c1ccc(cc1O)O",38.5,0,"Fathead Minnow","training set",15.09787614,0.85279,2.679771353,0.09365]
["LC50","1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol","C1N(CN(CN1CCO)CCO)CCO",39,0,"Bluegill","training set",18.40334801,-2.2446,0,0.10556]
["LC50","Dimethyl phthalate","COC(=O)c1ccccc1C(=O)OC",39,0,"Fathead Minnow","training set",17.09787614,1.22819,5.647037037,0]
["LC50","2,6-Dinitrophenol","c1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]",39.7,0,"Fathead Minnow","training set",17.59230578,1.48849,0.848703704,0.05403]
["LC50","1,1,2-Trichloroethane","C(C(Cl)Cl)Cl",40,0,"Bluegill","training set",28.13884972,2.0289,0,0]
["LC50","Resorcinol","c1cc(cc(c1)O)O",40,0,"Fathead Minnow","training set",9.548938071,1.46839,6.027222222,0.11833]
["LC50","Acetyl bromide","CC(=O)Br",40.6,0,"Fathead Minnow","training set",48.03255983,1.16169,0.400462963,0]
["LC50","Trichloroethylene (TCE)","C(=C(Cl)Cl)Cl",40.7,0,"Fathead Minnow","training set",28.13884972,2.42789,4.1718107,0]
["LC50","Ethyl 3-aminobenzoate methanesulfonic acid salt","CCOC(=O)c1cccc(c1)N.CS(=O)(=O)O",40.9,0,"Rainbow Trout","training set",13.90891837,1.41389,7.457058768,0.08016]
["LC50","Ethylene glycol monoethyl ether acetate","CCOCCOC(=O)C",41,0,"Bluegill","training set",11.32340711,0.81989,-0.254904573,0]
["LC50","Ethylenediaminetetraacetic acid","C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O",41,0,"Bluegill","training set",26.91571289,-1.83731,-4.910114219,0.12444]
["LC50","1-(p-Toluenesulfonyl)imidazole","Cc1ccc(cc1)S(=O)(=O)n2ccnc2",41.8,0,"Fathead Minnow","training set",23.39665171,1.66201,12.67568316,0]
["LC50","5-Hydroxy-2-nitrobenzaldehyde","c1cc(c(cc1O)C=O)[N+](=O)[O-]",41.9,0,"Fathead Minnow","training set",15.45785644,0.94029,3.026111111,0.05299]
["LC50","Metribuzin","CC(C)(C)c1c(=O)n(c(nn1)SC)N",42,0,"Rainbow Trout","training set",22.34214328,0.95498,0.94337963,0.07351]
["LC50","Aldoxycarb","CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C",42,0,"Rainbow Trout","training set",23.94558978,0.97988,0.404481397,0.04635]
["LC50","Dichlorprop-isooctyl","CC(C)CCCCCOC(=O)C(C)Oc1ccc(cc1Cl)Cl",42,0,"Bluegill","training set",39.74930692,6.25498,9.462334045,0]
["LC50","alpha,alpha,alpha-Trifluoro-o-tolunitrile","c1ccc(c(c1)C#N)C(F)(F)F",42.2,0,"Fathead Minnow","training set",16.86611272,2.3569,4.936967593,0]
["LC50","O,O-dimethyl phosphorothionate","COP(=S)(O)OC",42.5,0,"Fathead Minnow","training set",21.10157395,0.1666,0,0.09226]
["LC50","Isoprene","CC(=C)C=C",42.54,0,"Bluegill","training set",5,1.60088,9.756944444,0]
["LC50","Tralkoxydim","CCC(=NOCC)C1=C(CC(CC1=O)c2c(cc(cc2C)C)C)O",44,0,"Fathead Minnow","training set",26.68338741,3.99184,10.00113298,0.0205]
["LC50","p-Cymene","Cc1ccc(cc1)C(C)C",44,0,"Bluegill","training set",10,2.83802,11.47222222,0]
["LC50","trans-2-Phenyl-1-cyclohexanol","c1ccc(cc1)[C@@H]2CCCC[C@H]2O",44.4,0,"Fathead Minnow","training set",13.77446904,2.7051,11.68005173,0.03278]
["LC50","N,N,4-Trimethylaniline","Cc1ccc(cc1)N(C)C",46,0,"Fathead Minnow","training set",10.3599803,1.78062,11.04740741,0]
["LC50","3-Methyl-2-nitrophenol","O=[N+]([O-])c1c(cccc1O)C",46.1,0,"Fathead Minnow","training set",13.68338741,1.80402,4.415,0.05379]
["LC50","2-Amino-4,6-dinitrophenol","c1c(cc(c(c1N)O)[N+](=O)[O-])[N+](=O)[O-]",46.2,0,"Rainbow Trout","training set",18.95228608,1.44128,-0.982592593,0.13403]
["LC50","Terbacil","Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl",46.2,0,"Rainbow Trout","training set",23.98184858,1.33118,1.019764232,0.04104]
["LC50","3'-Chloro-o-formotoluidide","Cc1c(cccc1Cl)NC=O",46.6,0,"Fathead Minnow","training set",19.84739924,2.82501,10.16595301,0.04737]
["LC50","Methyl 4-cyanobenzoate","COC(=O)c1ccc(cc1)C#N",46.8,0,"Fathead Minnow","training set",13.90891837,1.41109,8.826070248,0]
["LC50","5-Methyl-2-nitrophenol","O=[N+]([O-])c1ccc(cc1[O-])C",47,0,"Fathead Minnow","training set",13.68338741,1.11731,3.848333333,0]
["LC50","4-Bromoaniline","c1cc(ccc1N)Br",47.5,0,"Fathead Minnow","training set",51.61807109,3.13959,10.46147634,0.09167]
["LC50","alpha,alpha,alpha-Trifluoro-m-tolunitrile","c1cc(cc(c1)C(F)(F)F)C#N",47.7,0,"Fathead Minnow","training set",16.86611272,2.30219,5.156712963,0]
["LC50","3,6-Dimethyl-1-heptyn-3-ol","CC(C)CCC(C)(C#C)O",49,0,"Fathead Minnow","training set",10.77446904,1.88639,7.444734505,0.04333]
["LC50","Endothall","C1CC2C(C(C1O2)C(=O)O)C(=O)O",49,0,"Rainbow Trout","training set",16.87234518,0.18309,-2.111851852,0.09265]
["LC50","N-Ethyl-3-methylaniline","CCNc1cccc(c1)C",49.5,0,"Fathead Minnow","training set",10.3599803,2.14642,10.89787037,0.04]
["LC50","Pentobarbital sodium","CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC.[Na+]",49.5,0,"Fathead Minnow","training set",19.04336771,0.32328,-1.936644936,0.03493]
["LC50","4-Nitrotoluene","Cc1ccc(cc1)[N+](=O)[O-]",49.7,0,"Fathead Minnow","training set",11.90891837,2.04371,7.608518519,0]
["LC50","Diflubenzuron","c1cc(c(c(c1)F)C(=O)NC(=O)Nc2ccc(cc2)Cl)F",50,0,"Bluegill","training set",33.98593686,3.77818,6.902124412,0.05651]
["LC50","Acephate","CC(=O)NP(=O)(OC)SC",50,0,"Bluegill","training set",24.46155425,0.49389,-0.218710562,0.06152]
["LC50","Butoxypolypropylene glycol","CCCCOCC(C)O",50,0,"Fathead Minnow","training set",10.54893807,1.1839,0,0.05704]
["LC50","Tripropylamine","CCCN(CCC)CCC",50.9,0,"Fathead Minnow","training set",10.3599803,2.5184,0,0]
["LC50","Propionic acid","CCC(=O)O",51,0,"Rainbow Trout","training set",6.548938071,0.71489,-0.74537037,0.11778]
["LC50","1,4-Dichlorobutane","C(CCCl)CCl",51.6,0,"Fathead Minnow","training set",21.42589982,2.2442,0,0]
["LC50","N,N-Dimethylaniline","CN(C)c1ccccc1",52.6,0,"Fathead Minnow","training set",9.359980301,1.7526,11.50925926,0]
["LC50","2-(N-Ethyl-m-toluidino)ethanol","CCN(CCO)c1cccc(c1)C",52.9,0,"Fathead Minnow","training set",14.13444934,2.06031,10.78907124,0.03498]
["LC50","Triphenylphosphine oxide","c1ccc(cc1)P(=O)(c2ccccc2)c3ccccc3",53.7,0,"Fathead Minnow","training set",26.42488284,2.54609,32.70796811,0]
["LC50","Sodium fluoroacetate","C(C(=O)[O-])F.[Na+]",54,0,"Rainbow Trout","training set",8.05098221,-1.06031,-1.662037037,0]
["LC50","2'-Hydroxy-4'-methoxyacetophenone","CC(=O)c1ccc(cc1O)OC",54.9,0,"Fathead Minnow","training set",14.32340711,1.57179,5.24467876,0.04551]
["LC50","Phosphoric acid, nonylphenyl diphenyl ester","O=P(Oc1ccc(cc1)C(C)CC(C)CC(C)C)(Oc2ccccc2)Oc3ccccc3",56,0,"Rainbow Trout","training set",40.74828994,8.72897,28.50950949,0]
["LC50","Hexylamine","CCCCCCN",56.6,0,"Fathead Minnow","training set",7.359980301,1.5254,0,0.10159]
["LC50","Potassium 2-(2,4-dichlorophenoxy)propanoate","[K+].Clc1cc(Cl)ccc1OC(C([O-])=O)C",57,0,"Rainbow Trout","training set",31.74930692,2.24528,7.887768924,0]
["LC50","N-Ethylbenzylamine","CCNCc1ccccc1",57.1,0,"Fathead Minnow","training set",10.3599803,1.4566,11.76802816,0.04]
["LC50","4,4-Dimethyloxazolidine","CC1(COCN1)C",59,0,"Bluegill","training set",8.134449337,0.3423,0,0.07083]
["LC50","[(1S)-endo]-(-)-Borneol","CC1([C@H]2CC[C@@]1([C@@H](C2)O)C)C",59,0,"Fathead Minnow","training set",11.77446904,2.1935,0,0.03914]
["LC50","5-Bromovanillin","COc1cc(cc(c1O)Br)C=O",59.7,0,"Fathead Minnow","training set",57.5814979,1.94419,6.002402263,0.04594]
["LC50","Propyl acetate","CCCOC(=O)C",60,0,"Fathead Minnow","training set",8.548938071,1.19339,-0.192731481,0]
["LC50","2,4-Pentanedione","CC(=O)CC(=O)C",60.1,0,"Bluegill","training set",8.548938071,0.78839,-0.125,0]
["LC50","3-nitrobenzonitrile","C1=CC(=CC(=C1)[N+](=O)[O-])C#N",60.2,0,"Fathead Minnow","training set",13.26889867,1.39169,7.658611111,0]
["LC50","3,6-Dithiaoctane","CCSCCSCC",60.2,0,"Fathead Minnow","training set",20.25550608,2.4926,0,0]
["LC50","2-((Hydroxymethyl)amino)ethanol","C(CO)NCO",60.3,0,"Rainbow Trout","training set",7.908918372,-1.4819,0,0.24074]
["LC50","2-Adamantanone","C1C2CC3CC1CC(C2)C3=O",60.8,0,"Fathead Minnow","training set",11.77446904,2.24549,0.622407407,0]
["LC50","Furan","c1ccoc1",61,0,"Fathead Minnow","training set",5.774469036,1.2796,6.916666667,0]
["LC50","Benzothiazole","c1ccc2c(c1)ncs2",64,0,"Fathead Minnow","training set",15.48773334,2.15908,13.40476337,0]
["LC50","1,8-Diamino-p-menthane","CC1(CCC(CC1)C(C)(C)N)N",65.3,0,"Fathead Minnow","training set",12.7199606,1.6313,0,0.11667]
["LC50","Trinexapac-ethyl","CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1",65.7,0,"Rainbow Trout","training set",21.87234518,1.47988,-1.544513705,0.03226]
["LC50","S-Methoprene","CC(C)OC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC",66,0,"Bluegill","training set",24.32340711,5.14827,6.338367225,0]
["LC50","Benzyl-tert-butanol","CC(C)(CCc1ccccc1)O",66.4,0,"Fathead Minnow","training set",12.77446904,2.3901,11.53187878,0.03568]
["LC50","1-Bromopropane","CCCBr",67.3,0,"Fathead Minnow","training set",47.25809079,1.7913,0,0]
["LC50","Pyridine","c1ccncc1",68.3,0,"Fathead Minnow","training set",6.359980301,1.0816,9.215277778,0]
["LC50","Bicyclo[2.2.1]heptan-2-one, 3-bromo-1,7,7-trimethyl-","CC1(C2CCC1(C(=O)C2Br)C)C",68.5,0,"Fathead Minnow","training set",56.03255983,3.00899,0.621270576,0]
["LC50","2-Methyl-5-nitroaniline","Cc1ccc(cc1N)[N+](=O)[O-]",68.8,0,"Fathead Minnow","training set",13.26889867,2.78891,5.775,0.09417]
["LC50","imazosulfuron","COC1CC(NC(N1)NC(=O)NS(=O)(=O)c2c(nc3n2cccc3)Cl)OC",69,0,"Rainbow Trout","training set",46.87292993,0.30417,7.230002494,0.08595]
["LC50","Dibromoacetic acid","C(C(=O)O)(Br)Br",69,0,"Fathead Minnow","training set",94.06511965,1.42079,-0.532921811,0.09683]
["LC50","2,6-difluorobenzoic acid","C1=CC(=C(C(=C1)F)C(=O)O)F",69,0,"Fathead Minnow","training set",15.55302635,1.63139,-1.723148148,0.06183]
["LC50","Carbonodithioic acid, O-(2-methylpropyl) ester, sodium salt","[Na+].CC(C)COC([S-])=S",70,0,"Rainbow Trout","training set",21.02997511,1.4908,1.406203704,0]
["LC50","2,3-Dibromo-1-propanol","C(C(CBr)Br)O",71,0,"Fathead Minnow","training set",93.29065062,1.1371,0,0.07857]
["LC50","2,5-Dimethylfuran","Cc1ccc(o1)C",71.1,0,"Fathead Minnow","training set",7.774469036,1.31644,5.875,0]
["LC50","N,N-Diethyl-3-methyl-benzamide","CCN(CC)C(=O)c1cccc(c1)C",71.25,0,"Rainbow Trout","training set",15.13444934,2.16501,9.759024943,0]
["LC50","Codlelure","C/C=C/C=C/CCCCCCCO",72,0,"Rainbow Trout","training set",13.77446904,3.30398,8.419915398,0.03278]
["LC50","N-methylneodecanamide","CCC(C)(CCC(C)C)C(=O)NC",72,0,"Rainbow Trout","training set",14.13444934,2.81879,0.176527778,0.03498]
["LC50","4-Ethylaniline","CCc1ccc(cc1)N",73,0,"Fathead Minnow","training set",9.359980301,2.93949,10.13787037,0.08081]
["LC50","Lufenuron","c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(cc2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F",73.1,0,"Rainbow Trout","training set",62.48562064,6.30358,-1.912341384,0.04814]
["LC50","3-Methoxyphenol","COc1cccc(c1)O",74,0,"Fathead Minnow","training set",10.54893807,1.77139,7.569907407,0.05704]
["LC50","1,1-Dichloroethene","C=C(Cl)Cl",74,0,"Bluegill","training set",19.42589982,1.86139,5.19478738,0]
["LC50","Glycine, N-(hydroxymethyl)-, monosodium salt","C(C(=O)[O-])NCO.[Na+]",75,0,"Bluegill","training set",9.683387408,-2.49041,-1.213842593,0.1746]
["LC50","Cumylphenyl diphenyl phosphate","O=P(Oc1ccccc1)(Oc2ccccc2)Oc4cc(c3ccccc3)cc(c4)C(C)C",75,0,"Rainbow Trout","training set",40.74828994,8.39197,38.4926692,0]
["LC50","Acetaldehyde oxime","C/C=N/O",76,0,"Fathead Minnow","training set",5.134449337,0.83689,1.305555556,0.13833]
["LC50","Pentanoic acid","CCCCC(=O)O",77,0,"Fathead Minnow","training set",8.548938071,1.49509,-0.692731481,0.07738]
["LC50","Propoxycarbazone-sodium","CCCOc1nn(c(=O)n1C)C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC.[Na+]",77.2,0,"Rainbow Trout","training set",39.98895749,2.23247,1.335672872,0]
["LC50","Benzonitrile","c1ccc(cc1)C#N",78,0,"Bluegill","training set",8.359980301,1.62449,11.87907407,0]
["LC50","Benzyl sulfoxide","c1ccc(cc1)CS(=O)Cc2ccccc2",80.1,0,"Fathead Minnow","training set",22.90222207,3.3222,22.75867564,0]
["LC50","5-Ethyl-2-methylpyridine","CCc1ccc(nc1)C",81.1,0,"Fathead Minnow","training set",9.359980301,2.13192,8.475972222,0]
["LC50","2,3-Dihydrobenzofuran","c1ccc2c(c1)CCO2",81.7,0,"Fathead Minnow","training set",9.774469036,2.12229,10.59490741,0]
["LC50","6-Chloro-2-picolinic acid","c1cc(nc(c1)Cl)C(=O)O",82,0,"Rainbow Trout","training set",19.62186828,1.40159,5.103473937,0.06017]
["LC50","Imidacloprid","c1cc(ncc1CN2CCN/C2=N[N+](=O)[O-])Cl",83,0,"Rainbow Trout","training set",28.06178949,0.76929,8.288522858,0.03601]
["LC50","Ethylene Oxide","C1CO1",84,0,"Fathead Minnow","training set",3.774469036,0.0166,0,0]
["LC50","Amobarbital","CCC1(C(=O)NC(=O)NC1=O)CCC(C)C",85.4,0,"Fathead Minnow","training set",19.04336771,0.78299,-1.655164872,0.06597]
["LC50","6-Methyl-5-hepten-2-one","CC(=CCCC(=O)C)C",85.7,0,"Fathead Minnow","training set",9.774469036,2.48188,3.64375,0]
["LC50","Cloransulam-methyl","CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc3c(cccc3Cl)C(=O)OC)F",86,0,"Rainbow Trout","training set",49.01499377,3.19556,4.464373439,0.02352]
["LC50","Dichlorprop-P","C[C@H](C(=O)O)Oc1ccc(cc1Cl)Cl",86,0,"Bluegill","training set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","2-Methyl-4-nitroaniline","Cc1cc(ccc1N)[N+](=O)[O-]",86.7,0,"Fathead Minnow","training set",13.26889867,2.78891,5.775,0.09417]
["LC50","Triprene","CCSC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC",87,0,"Bluegill","training set",28.67669111,5.47637,7.726195288,0]
["LC50","3,3-Dimethyl-2-butanone","CC(=O)C(C)(C)C",87,0,"Fathead Minnow","training set",7.774469036,1.85539,0.243055556,0]
["LC50","3-Ethoxy-4-hydroxybenzaldehyde","CCOc1cc(ccc1O)C=O",87.6,0,"Fathead Minnow","training set",14.32340711,1.57179,6.091388889,0.04551]
["LC50","Schradan","CN(C)P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C",88,0,"Fathead Minnow","training set",32.06415591,-1.218,0,0]
["LC50","Hexanoic acid","CCCCCC(=O)O",88,0,"Fathead Minnow","training set",9.548938071,1.88519,-0.681990741,0.06574]
["LC50","Iodosulfuron-methyl-sodium","Cc1nc(nc(n1)OC)NC(=O)[N-]S(=O)(=O)c2cc(ccc2C(=O)OC)I.[Na+]",88.1,0,"Rainbow Trout","training set",150.2131313,3.17098,2.936986948,0.02305]
["LC50","Mepiquat chloride","C[N+]1(CCCCC1)C.[Cl-]",89,0,"Bluegill","training set",8.359980301,1.2467,0,0]
["LC50","N,N-Dibutylformamide","CCCCN(CCCC)C=O",89.3,0,"Fathead Minnow","training set",12.13444934,2.27889,0.963611111,0]
["LC50","Indole-3-butyric acid","c1ccc2c(c1)c(c[nH]2)CCCC(=O)O",90.5,0,"Rainbow Trout","training set",16.90891837,2.73238,12.81361371,0.06222]
["LC50","Nonanoic acid","CCCCCCCCC(=O)O",91,0,"Rainbow Trout","training set",12.54893807,3.05549,-0.666211551,0.04495]
["LC50","Mesosulfuron-methyl","COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2cc(ccc2C(=O)OC)CNS(=O)(=O)C)OC",91.5,0,"Rainbow Trout","training set",54.0256289,1.50697,2.27239219,0.05715]
["LC50","Isopropyl ether","CC(C)OC(C)C",91.7,0,"Fathead Minnow","training set",7.774469036,1.8198,0,0]
["LC50","Propamocarb","CCCOC(=O)NCCCN(C)C",92,0,"Bluegill","training set",15.26889867,0.67229,-0.304994331,0.04139]
["LC50","1,3-Dichloropropane","C(CCl)CCl",94.2,0,"Fathead Minnow","training set",20.42589982,1.8541,0,0]
["LC50","N-(5,7-Dimethoxy[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxy-4-(trifluoromethyl)-3-pyridinesulfonamide","COC1=CC(=NC2=NC(=NN12)NS(=O)(=O)C3=C(C=CN=C3OC)C(F)(F)F)OC",94.4,0,"Fathead Minnow","training set",45.66611244,3.00267,-0.75274786,0.02465]
["LC50","Amitrole","c1[nH]nc(n1)N",95,0,"Rainbow Trout","training set",7.439921205,-0.68981,1.712962963,0.22222]
["LC50","Sulfosulfuron","CCS(=O)(=O)c1c(n2ccccc2n1)S(=O)(=O)NC(=O)Nc3nc(cc(n3)OC)OC",95,0,"Rainbow Trout","training set",50.83667113,3.04865,5.309190077,0.04047]
["LC50","2,4-Dichlorobenzamide","c1cc(c(cc1Cl)Cl)C(=O)N",95.6,0,"Fathead Minnow","training set",27.56034915,2.06069,8.812688615,0.09704]
["LC50","(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanonato","O=C(c1c(C)nn(C)c1O)c2ccc(cc2S(C)(=O)=O)C(F)(F)F",96,0,"Rainbow Trout","training set",38.4517222,3.3802,-1.692861788,0.02846]
["LC50","Flucarbazone-sodium","Cn1c(nn(c1=O)C(=O)[N-]S(=O)(=O)c2ccccc2OC(F)(F)F)OC.[Na+]",96.7,0,"Rainbow Trout","training set",42.72062087,2.56427,-0.937537722,0]
["LC50","Adipic acid","C(CCC(=O)O)CC(=O)O",97,0,"Fathead Minnow","training set",13.09787614,0.94989,-1.740020786,0.11778]
["LC50","Mecoprop-P","Cc1cc(ccc1O[C@H](C)C(=O)O)Cl",97,0,"Bluegill","training set",24.03635701,3.00931,7.85464235,0.04088]
["LC50","1-Hexanol","CCCCCCO",97.7,0,"Fathead Minnow","training set",7.774469036,1.559,0,0.06369]
["LC50","Flonicamid","c1cncc(c1C(F)(F)F)C(=O)NCC#N",97.9,0,"Rainbow Trout","training set",22.36054236,1.07889,1.431788627,0.04305]
["LC50","1,1-Dichloropropane","CCC(Cl)Cl",98,0,"Bluegill","training set",20.42589982,2.2001,0,0]
["LC50","Glycine, N,N-bis(carboxymethyl)-, trisodium salt","C(C(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]",98,0,"Rainbow Trout","training set",18.00679451,-7.30081,-4.701388889,0]
["LC50","Polyethylene glycol isooctdecyl ether","CC(C)CCCCCCCCCCCCCCCOCCO",98,0,"Rainbow Trout","training set",23.54893807,6.1127,0,0.02042]
["LC50","Nitrogen mustard hydrochloride (Mechlorethamine hydrochloride)","CN(CCCl)CCCl.Cl",98.27,0,"Fathead Minnow","training set",23.78588012,1.3958,0,0]
["LC50","Dinotefuran","CN/C(=N/[N+](=O)[O-])/NCC1CCOC1",99.3,0,"Bluegill","training set",17.76332831,-0.19951,0.182314815,0.08482]
["LC50","4-Hydroxybenzoic acid","c1cc(ccc1C(=O)O)O",99.446,0,"Rainbow Trout","training set",12.32340711,1.05879,4.629814815,0.105]
["LC50","Chlormequat chloride","C[N+](C)(C)CCCl.[Cl-]",100,0,"Bluegill","training set",15.07293021,0.9314,0,0]
["LC50","Oxytetracycline hydrochloride (internal use)","C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)O)N(C)C)O)O)O)O.Cl",100,0,"Bluegill","training set",40.69018192,-1.49843,-4.537685411,0.12358]
["LC50","Carbonodithioic acid, O-(1-methylpropyl) ester, sodium salt","[Na+].[S-]C(=S)OC(C)CC",100,0,"Rainbow Trout","training set",21.02997511,1.6333,1.406805556,0]
["LC50","N-Methylaniline","CNc1ccccc1",100,0,"Fathead Minnow","training set",8.359980301,1.7283,11.22768519,0.05]
["LC50","7-dodecen-1-yl acetate","CCCCC=CCCCCCCOC(=O)C",100,0,"Bluegill","training set",17.54893807,4.40648,4.419666337,0]
["LC50","(Z)-4-Tridecen-1-yl acetate","CCCCCCCC/C=CCCCOC(=O)C",100,0,"Rainbow Trout","training set",18.54893807,4.79658,4.281860355,0]
["LC50","Ethanol","CCO",100,0,"Fathead Minnow","training set",3.774469036,-0.0014,0,0.16389]
["LC50","Diethanolamine","C(CO)NCCO",100,0,"Fathead Minnow","training set",8.908918372,-1.4394,0,0.20286]
["LC50","Aminopyralid","c1c(c(c(nc1Cl)C(=O)O)Cl)N",100,0,"Bluegill","training set",29.69479849,1.63719,3.051995885,0.14175]
["LC50","Acrylamide","C=CC(=O)N",100,0,"Bluegill","training set",6.134449337,-0.18222,3.659722222,0.18095]
["LC50","Hymexazol","Cc1cc(=O)[nH]o1",100,0,"Bluegill","training set",8.908918372,-0.30052,1.821759259,0.08452]
["LC50","2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione","CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F",100,0,"Bluegill","training set",50.99364958,3.14089,0.987136673,0]
["LC50","Tris(1-aziridinyl)phosphine oxide","C1CN1P(=O)(N2CC2)N3CC3",100,0,"Rainbow Trout","training set",18.50482374,-1.3005,0,0]
["LC50","Ferrate(1-), [[N,N'-1,2-ethanediylbis[N-[(carboxy-.kappa.O)methyl]glycinato-.kappa.N,.kappa.O]](4-)]-, sodium, (OC-6-21)-","C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Fe+3]",100,0,"Fathead Minnow","training set",26.91571289,-10.28531,-6.119990762,0]
["LC50","Bentazone-sodium","CC(C)N1C(=O)c2ccccc2[N-]S1(=O)=O.[Na+]",100,0,"Bluegill","training set",25.17112075,1.72119,6.716884921,0]
["LC50","4-Methyl-2,6-dioctadecylphenol","Oc1c(cc(C)cc1CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC",100,0,"Rainbow Trout","training set",44.77446904,15.39881,8.788870057,0.00928]
["LC50","Diethylthiophosphate","CCOP(=S)(O)OCC",100,0,"Bluegill","training set",23.10157395,0.9468,0,0.0663]
["LC50","Daminozide","CN(C)NC(=O)CCC(=O)O",100,0,"Bluegill","training set",14.04336771,-0.32211,-1.239531368,0.1049]
["LC50","cis-7,8-Epoxy-2-methyloctadecane","CCCCCCCCCC[C@@H]1[C@@H](O1)CCCCC(C)C",100,0,"Bluegill","training set",20.77446904,6.501,0,0]
["LC50","Bromacil lithium salt","[Li+].CCC(C)n1c(=O)c(c([n-]c1=O)C)Br",100,0,"Bluegill","training set",59.52698946,2.27138,0.917682876,0]
["LC50","Hydroprene","CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C",100,0,"Bluegill","training set",20.54893807,4.99077,6.409418102,0]
["LC50","2-(4,5-Dihydro-4-methyl-4-isopropyl-5-oxo-1H-imidazol-2-yl)-5-methyl-3-pyridinecarboxylic acid monoammonium salt","Cc1cc(c(nc1)C2=N[C@](C(=O)N2)(C)[C@@H](C)C)C(=O)[O-].[NH4+]",100,0,"Bluegill","training set",23.40334801,-0.26739,2.332895776,0.02738]
["LC50","Metronidazole","Cc1ncc(n1CCO)[N+](=O)[O-]",100,0,"Rainbow Trout","training set",15.40334801,1.0976,1.641342593,0.05321]
["LC50","Bentazone","CC(C)N1C(=O)c2ccccc2NS1(=O)=O",100,0,"Rainbow Trout","training set",25.17112075,1.12789,7.066746032,0.03591]
["LC50","Triethyl phosphate","CCOP(=O)(OCC)OCC",100,0,"Fathead Minnow","training set",19.74828994,1.224,0,0]
["LC50","2,4-D ACID","c1cc(c(cc1Cl)Cl)OCC(=O)O",100,0,"Rainbow Trout","training set",30.74930692,3.19148,8.26879075,0.04874]
["LC50","Sodium (2,4-dichlorophenoxy)acetate","c1cc(c(cc1Cl)Cl)OCC(=O)[O-].[Na+]",100,0,"Rainbow Trout","training set",30.74930692,1.85678,7.866793868,0]
["LC50","Kinoprene","CC(C)CCCC(C)C/C=C/C(=C/C(=O)OCC#C)/C",100,0,"Bluegill","training set",21.54893807,4.68366,13.358529,0]
["LC50","Thifensulfuron-methyl","Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC",100,0,"Bluegill","training set",43.7022218,1.65229,1.652842579,0.05077]
["LC50","Thiamethoxam","CN1COCN(/C1=N[N+](=O)[O-])Cc2cnc(s2)Cl",100,0,"Rainbow Trout","training set",35.96401156,0.61689,5.07399337,0]
["LC50","Acetamiprid","C/C(=NC#N)/N(C)Cc1ccc(nc1)Cl",100,0,"Rainbow Trout","training set",24.15287111,1.69068,10.78928215,0]
["LC50","1-Butanol","CCCCO",100,0,"Bluegill","training set",5.774469036,0.7788,0,0.09222]
["LC50","Acetanilide","CC(=O)Nc1ccccc1",100,0,"Bluegill","training set",11.13444934,2.47898,10.17240363,0.04697]
["LC50","Acetone","CC(=O)C",100,0,"Fathead Minnow","training set",4.774469036,0.82919,0.166666667,0]
["LC50","4-Aminobenzenesulfonic acid","c1cc(ccc1N)S(=O)(=O)O",100.4,0,"Fathead Minnow","training set",19.81114045,1.02939,5.980159465,0.14351]
["LC50","Foramsulfuron","CN(C)C(=O)c1ccc(cc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC)NC=O",100.9,0,"Rainbow Trout","training set",44.70891809,2.06556,3.25805632,0.05816]
["LC50","Triazole Acetic Acid","c1ncn(n1)CC(=O)[O-]",101,0,"Rainbow Trout","training set",11.62887897,-1.73811,1.41587963,0]
["LC50","2-Hydroxybenzamide","c1ccc(c(c1)C(=O)N)O",101,0,"Fathead Minnow","training set",11.90891837,0.45949,5.620277778,0.13692]
["LC50","4-Nitroaniline","c1cc(ccc1N)[N+](=O)[O-]",101.8,0,"Fathead Minnow","training set",12.26889867,1.59789,6.334074074,0.10556]
["LC50","Penoxsulam","COc1cnc(n2c1nc(n2)NS(=O)(=O)c3c(cccc3OCC(F)F)C(F)(F)F)OC",102,0,"Rainbow Trout","training set",51.31022042,4.24297,-0.912051942,0.02317]
["LC50","Bispyribac-sodium","COc1cc(nc(n1)Oc2cccc(c2C(=O)[O-])Oc3nc(cc(n3)OC)OC)OC.[Na+]",102,0,"Bluegill","training set",38.63567349,3.02945,4.99987156,0]
["LC50","1,8-Cineol","CC1(C2CCC(O1)(CC2)C)C",102,0,"Fathead Minnow","training set",11.77446904,2.7441,0,0]
["LC50","Benzylamine","c1ccc(cc1)CN",102,0,"Fathead Minnow","training set",8.359980301,0.8058,11.17712963,0.09]
["LC50","4-Benzoylpyridine","c1ccc(cc1)C(=O)c2ccncc2",103,0,"Fathead Minnow","training set",15.13444934,2.28099,17.31225466,0]
["LC50","Clopyralid, monoethanolamine salt","c1cc(nc(c1Cl)C(=O)O)Cl.C(CO)N",103.5,0,"Rainbow Trout","training set",28.33481819,2.05499,4.940514403,0.05837]
["LC50","Methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]sulfamoyl}-5-methyl-3-thiophenecarboxylate","O=S(=O)(c1c(scc1C(=O)OC)C)NC(=O)N2/N=C(/OC)N(C2=O)C",104,0,"Rainbow Trout","training set",44.11671053,0.0785,-0.844065032,0.02692]
["LC50","Clothianidin","CN/C(=N[N+](=O)[O-])/NCc1cnc(s1)Cl",105.8,0,"Rainbow Trout","training set",32.18954252,0.24689,4.850571932,0.08224]
["LC50","2-Chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydro-1(2H)-pyrimidinyl]benzamide","CC(C)N(C)S(=O)(=O)NC(=O)C1=CC(=C(C=C1Cl)F)N2C(=O)C=C(N(C2=O)C)C(F)(F)F",108,0,"Bluegill","training set",57.16114589,3.27767,-5.837308218,0.02239]
["LC50","Picric acid","c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]",109.6,0,"Rainbow Trout","training set",22.50122415,1.62628,-3.316111111,0.04767]
["LC50","Mefluidide-potassium","Cc1cc(c(cc1NC(=O)C)[N-]S(=O)(=O)C(F)(F)F)C.[K+]",109.8,0,"Rainbow Trout","training set",33.67725316,4.37263,3.001717753,0.03502]
["LC50","Diclosulam","CCOc1nc(cc2n1nc(n2)S(=O)(=O)Nc3c(cccc3Cl)Cl)F",110,0,"Rainbow Trout","training set",52.17900561,4.69406,8.223102917,0.02623]
["LC50","Fosthiazate","CCC(C)SP(=O)(N1CCSC1=O)OCC",111,0,"Rainbow Trout","training set",36.58930729,2.28459,0.307264494,0]
["LC50","2-Phenyl-3-butyn-2-ol","CC(C#C)(c1ccccc1)O",113,0,"Fathead Minnow","training set",11.77446904,1.26579,17.39634259,0.03914]
["LC50","Mesotrione","CS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])C(=O)C2C(=O)CCCC2=O",114,0,"Rainbow Trout","training set",34.90901659,2.02749,-0.357076378,0]
["LC50","Ethephon","C(CCl)P(=O)(O)O",115,0,"Bluegill","training set",22.68677081,0.04129,0,0.17732]
["LC50","2-Hydroxyacetophenone","CC(=O)c1ccccc1O",115,0,"Bluegill","training set",11.54893807,1.56319,6.808055556,0.0503]
["LC50","Ethylenediamine","C(CN)N",115.7,0,"Fathead Minnow","training set",4.719960603,-1.0962,0,0.3]
["LC50","1,2-Dichloroethane","C(CCl)Cl",116,0,"Fathead Minnow","training set",19.42589982,1.464,0,0]
["LC50","Nithiazine","C1CN/C(=C/[N+](=O)[O-])/SC1",117,0,"Rainbow Trout","training set",18.39665171,0.57369,2.122752058,0.06]
["LC50","Hydroquinone dimethyl ether","COc1ccc(cc1)OC",117,0,"Fathead Minnow","training set",11.54893807,2.20459,9.135740741,0]
["LC50","2,2,2-Trifluoroethanol","C(C(F)(F)F)O",119,0,"Fathead Minnow","training set",11.28060145,0.541,0,0.15499]
["LC50","Imazamox","CC(C)C1(C(=O)NC(=N1)c2c(cc(cn2)COC)C(=O)O)C",119,0,"Bluegill","training set",26.17781705,0.84619,2.597578027,0.04949]
["LC50","2-Methoxybenzamide","COc1ccccc1C(=O)N",120,0,"Fathead Minnow","training set",12.90891837,0.76249,7.29837963,0.08858]
["LC50","2,6-Dichlorobenzoic acid","c1cc(c(c(c1)Cl)C(=O)O)Cl",120,0,"Bluegill","training set",27.97483789,2.65999,7.58920439,0.05534]
["LC50","Amicarbazone","CC(C)c1nn(c(=O)n1N)C(=O)NC(C)(C)C",120.4,0,"Rainbow Trout","training set",20.34883958,1.07328,-0.844343348,0.09118]
["LC50","Metalaxyl-M","Cc1cccc(c1N([C@H](C)C(=O)OC)C(=O)COC)C",121,0,"Rainbow Trout","training set",23.45785644,2.09923,7.552943122,0]
["LC50","Orthosulfamuron","CN(C)C(=O)c1ccccc1NS(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC",122,0,"Rainbow Trout","training set",41.93444906,1.79116,6.237668203,0.06099]
["LC50","1,2-Dichloropropane","CC(CCl)Cl",127,0,"Fathead Minnow","training set",20.42589982,1.8525,0,0]
["LC50","2-Dimethylaminopyridine","CN(C)c1ccccn1",127,0,"Fathead Minnow","training set",9.719960603,1.55279,8.641203704,0]
["LC50","Methyl methacrylate","CC(=C)C(=O)OC",130,0,"Fathead Minnow","training set",8.548938071,0.89558,3.436990741,0]
["LC50","C.I. Acid orange 24, monosodium salt","Cc1ccc(c(c1)C)/N=N/c2c(ccc(c2O)/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]",130,0,"Fathead Minnow","training set",41.44001942,5.62331,14.9972297,0.03688]
["LC50","Oxazolidine E","CCC12COCN1COC2",130,0,"Bluegill","training set",11.90891837,0.4126,0,0]
["LC50","L-Lactic acid","C[C@@H](C(=O)O)O",130,0,"Bluegill","training set",8.323407107,-0.31431,-1.185185185,0.19583]
["LC50","Disodium 4,4'-bis(2-sulfostyryl)biphenyl","c1ccc(c(c1)/C=C/c2ccc(cc2)c3ccc(cc3)/C=C/c4ccccc4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]",130,0,"Rainbow Trout","training set",52.90232029,5.79547,38.8176161,0]
["LC50","Dicamba-potassium","COc1c(ccc(c1C(=O)[O-])Cl)Cl.[K+]",130,0,"Rainbow Trout","training set",30.74930692,1.33389,5.247398834,0]
["LC50","2-Heptanone","CCCCCC(=O)C",131,0,"Fathead Minnow","training set",8.774469036,2.38959,0.318009259,0]
["LC50","Dimethylaminopropyl chloride, hydrochloride","CN(C)CCCCl.Cl",133,0,"Fathead Minnow","training set",15.07293021,1.1769,0,0]
["LC50","1,1,1-Trichloro-2-methyl-2-propanol","CC(C)(C(Cl)(Cl)Cl)O",135,0,"Fathead Minnow","training set",31.91331876,2.1275,0,0.08366]
["LC50","2-Amino-4-chloro-6-methylpyrimidine","Cc1cc(nc(n1)N)Cl",136,0,"Fathead Minnow","training set",17.79289081,1.20012,4.39085048,0.11082]
["LC50","N-(3-Methoxypropyl)-3,4,5-trimethoxybenzylamine","COCCCNCc1cc(c(c(c1)OC)OC)OC",136,0,"Fathead Minnow","training set",22.45785644,1.99979,6.959396933,0.02912]
["LC50","Tetraacetylethylenediamine","CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C",140,0,"Rainbow Trout","training set",19.81783674,0.01029,-1.612762661,0]
["LC50","Butanedioic acid, diethyl ester","CCOC(=O)CCC(=O)OCC",140,0,"Fathead Minnow","training set",15.09787614,1.12669,-0.711938776,0]
["LC50","1,2-Dichloroethene","C(=CCl)Cl",140,0,"Bluegill","training set",19.42589982,1.86139,4.472565158,0]
["LC50","Dichlormid","C=CCN(CC=C)C(=O)C(Cl)Cl",141,0,"Rainbow Trout","training set",28.56034915,2.07697,11.06398694,0]
["LC50","Fenridazone-sodium","Cc1cc(=O)c(nn1c2ccc(cc2)Cl)C(=O)[O-].[Na+]",141.3,0,"Bluegill","training set",28.75631762,1.42597,8.620501644,0]
["LC50","3-Methylpyridine","Cc1cccnc1",144,0,"Fathead Minnow","training set",7.359980301,1.10962,8.761574074,0]
["LC50","4-Methyl-benzeneamine","Cc1ccc(cc1)N",149,0,"Fathead Minnow","training set",8.359980301,2.40511,9.865555556,0.09]
["LC50","Ethanolamine","C(CO)N",150,0,"Rainbow Trout","training set",5.134449337,-1.0626,0,0.29643]
["LC50","Urea, N-[1,3-bis(hydroxymethyl)-2,5-dioxo-4-imidazolidinyl]-N,N'-bis(hydroxymethyl)-","C(NC(=O)N(CO)C1C(=O)N(C(=O)N1CO)CO)O",150,0,"Rainbow Trout","training set",25.86120445,-4.01451,-3.006177721,0.15972]
["LC50","3-(3-Pyridyl)-1-propanol","c1cc(cnc1)CCCO",150,0,"Fathead Minnow","training set",11.13444934,1.0065,8.698664021,0.04697]
["LC50","Gibberellic acid","C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O",150,0,"Rainbow Trout","training set",29.64681421,1.11337,6.528000598,0.06257]
["LC50","Ethametsulfuron-methyl","CCOc1nc(nc(n1)NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)NC",150,0,"Bluegill","training set",40.93444906,1.93986,2.980001134,0.06382]
["LC50","Prosulfuron","Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F",155,0,"Bluegill","training set",43.5316631,3.49058,3.748305832,0.04732]
["LC50","2-Acetyl-1-methylpyrrole","CC(=O)c1cccn1C",157,0,"Fathead Minnow","training set",10.13444934,1.60128,6.396296296,0]
["LC50","3-Cyano-4,6-dimethyl-2-hydroxypyridine","Cc1cc(nc(c1C#N)O)C",157,0,"Fathead Minnow","training set",12.49442964,1.29574,5.207175926,0.0452]
["LC50","5-Methyl-2-hexanone","CC(C)CCC(=O)C",159,0,"Fathead Minnow","training set",8.774469036,2.24549,0.304351852,0]
["LC50","2-Nitrophenol","c1ccc(c(c1)[N+](=O)[O-])O",160,0,"Fathead Minnow","training set",12.68338741,1.72129,4.989074074,0.06091]
["LC50","Benzyltriethylammonium chloride","CC[N+](CC)(CC)Cc1ccccc1.[Cl-]",161,0,"Fathead Minnow","training set",14.3599803,2.7236,12.26204743,0]
["LC50","1-(Carboxymethyl)pyridinium chloride","c1cc[n+](cc1)CC(=O)O.[Cl-]",162,0,"Fathead Minnow","training set",11.90891837,0.29259,8.044567271,0.05394]
["LC50","2,4-Dimethyl-3-pentanol","CC(C)C(C(C)C)O",163,0,"Fathead Minnow","training set",8.774469036,1.6593,0,0.05509]
["LC50","Toluene-2,4-diisocyanate","Cc1ccc(cc1N=C=O)N=C=O",164.5,0,"Fathead Minnow","training set",15.26889867,0.59961,9.429991024,0]
["LC50","C.I. Acid orange 7","c1ccc2c(c1)ccc(c2/N=N/c3ccc(cc3)S(=O)(=O)[O-])O.[Na+]",165,0,"Fathead Minnow","training set",32.94558978,4.27648,18.23823907,0.02415]
["LC50","3-Hydroxy-2-nitropyridine","c1cc(c(nc1)[N+](=O)[O-])O",167,0,"Fathead Minnow","training set",13.04336771,1.11629,2.958981481,0.06455]
["LC50","4-Acetyl pyridine","CC(=O)c1ccncc1",168,0,"Fathead Minnow","training set",10.13444934,1.25259,7.403148148,0]
["LC50","2,2,5,5-Tetramethyltetrahydrofuran","CC1(CCC(O1)(C)C)C",168,0,"Fathead Minnow","training set",9.774469036,2.354,0,0]
["LC50","o-Nitroanisole","COc1ccccc1[N+](=O)[O-]",168.8,0,"Fathead Minnow","training set",13.68338741,2.02429,6.524259259,0]
["LC50","2',3',4'-Trimethoxyacetophenone","CC(=O)c1ccc(c(c1OC)OC)OC",172,0,"Fathead Minnow","training set",18.09787614,1.88339,5.125002834,0]
["LC50","2,2,2-Trichloroethanol","C(C(Cl)(Cl)Cl)O",173,0,"Fathead Minnow","training set",29.91331876,1.3489,0,0.12438]
["LC50","Asulam","COC(=O)NS(=O)(=O)c1ccc(cc1)N",175,0,"Rainbow Trout","training set",24.94558978,0.42538,5.221014608,0.11259]
["LC50","2-Amino-5-bromopyridine","c1cc(ncc1Br)N",177,0,"Fathead Minnow","training set",51.97805139,1.83149,7.720156893,0.10167]
["LC50","Pentan-1-amine","CCCCCN",177,0,"Fathead Minnow","training set",6.359980301,1.1353,0,0.11667]
["LC50","1H-Indene-1,3(2H)-dione, 2-(3-hydroxy-2-quinolinyl)-","O=C4c1ccccc1C(=O)C4c2nc3ccccc3cc2O",180,0,"Fathead Minnow","training set",24.68338741,3.47678,17.10692492,0.02273]
["LC50","2,4-D, ethanolamine salt","C1CC(C(CC1Cl)Cl)OCC(=O)[O-].C(CO)[N+]",180,0,"Rainbow Trout","training set",30.74930692,0.75409,-1.091209968,0]
["LC50","Sodium propionate","CCC(=O)[O-].[Na+]",180,0,"Bluegill","training set",6.548938071,-0.61981,-0.99537037,0]
["LC50","Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione","O=C7c6ccc5c3ccc2C(=O)c1ccccc1c4c2c3c(cc4)Nc5c6C(=O)c8ccccc78",180,0,"Fathead Minnow","training set",37.68338741,7.16117,36.17383936,0.01325]
["LC50","C.I. Disperse red 60","c1ccc(cc1)Oc2cc(c3c(c2N)C(=O)c4ccccc4C3=O)O",180,0,"Fathead Minnow","training set",28.45785644,4.38187,16.50138602,0.05771]
["LC50","C.I. Acid black 1","c1ccc(cc1)/N=N/c2c(cc3cc(c(c(c3c2O)N)/N=N/c4ccc(cc4)[N+](=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]",180,0,"Fathead Minnow","training set",60.3856092,5.88926,8.955759348,0.04658]
["LC50","Benzenesulfonamide, 3-nitro-N-phenyl-4-(phenylamino)-","O=S(=O)(c2ccc(Nc1ccccc1)c(c2)[N+]([O-])=O)Nc3ccccc3",180,0,"Fathead Minnow","training set",36.30557008,5.67407,22.3342491,0.04103]
["LC50","C.I. Sulphur Black 1","c1cc2c(cc1[N+](=O)[O-])Nc3cc4c(cc3S2)sc-5cc(=O)c(cc5n4)[N+](=O)[O-]",180,0,"Fathead Minnow","training set",46.56777246,4.34354,18.42362186,0.02019]
["LC50","Morpholine","C1COCCN1",180,0,"Rainbow Trout","training set",7.134449337,-0.3938,0,0.08492]
["LC50","C.I. Disperse yellow 3","Cc1ccc(c(c1)/N=N/c2ccc(cc2)NC(=O)C)O",180,0,"Fathead Minnow","training set",22.62887897,4.52569,14.84057684,0.04879]
["LC50","Dibenzo[b,def]chrysene-7,14-dione, dibromo-","O=C2c6ccccc6c5c1c4c(ccc12)c3c(Br)ccc(Br)c3C(=O)c4cc5",180,0,"Fathead Minnow","training set",116.0651197,6.79808,32.62241777,0]
["LC50","C.I. Vat Blue 43","c1ccc2c(c1)c3cc(ccc3[nH]2)N=C4C=CC(=O)C=C4",180,0,"Fathead Minnow","training set",22.49442964,3.99595,27.09231928,0.02157]
["LC50","Disodium 6-hydroxy-5-[(E)-(4-sulfonatophenyl)diazenyl]-2-naphthalenesulfonate","[Na+].[Na+].[O-]S(=O)(=O)c1ccc(cc1)/N=N/c2c3ccc(cc3ccc2O)S([O-])(=O)=O",180,0,"Fathead Minnow","training set",45.39674993,3.49438,11.74216575,0.02315]
["LC50","C.I. Acid yellow 17, disodium salt","CC1=NN(C(=O)C1/N=N/c2ccc(cc2)S(=O)(=O)[O-])c3cc(c(cc3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]",180,0,"Fathead Minnow","training set",65.54261035,3.86056,9.146928925,0]
["LC50","Ammonium 1-naphthaleneacetate","c1ccc2c(c1)cccc2CC(=O)[O-].[NH4+]",180,0,"Bluegill","training set",15.54893807,1.36609,15.19053288,0]
["LC50","Direct Brown 95 (technical grade)","c1cc(ccc1c2ccc(cc2)N=Nc3c(ccc(c3[O-])/N=N/c4cc(ccc4[O-])S(=O)(=O)[O-])O)N=Nc5ccc(c(c5)C(=O)[O-])O.[Na+].[Na+].[Cu+2]",180,0,"Fathead Minnow","training set",62.25785617,5.44946,18.63901807,0.02463]
["LC50","2-Butanamine","CCC(C)N",180,0,"Bluegill","training set",5.359980301,0.7436,0,0.13714]
["LC50","Asulam-sodium","COC(=O)[N-]S(=O)(=O)c1ccc(cc1)N.[Na+]",180,0,"Bluegill","training set",24.94558978,1.20948,4.924070164,0.07948]
["LC50","C.I. Direct red 81 disodium salt","c1ccc(cc1)C(=O)Nc2ccc3c(c2)cc(c(c3O)/N=N/c4ccc(cc4)/N=N/c5ccc(cc5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]",180,0,"Fathead Minnow","training set",64.25115987,7.79875,24.8111099,0.02596]
["LC50","Direct Black 38 (technical grade)","c1ccc(cc1)/N=N/c2c(cc3cc(c(c(c3c2O)N)/N=N/c4ccc(cc4)c5ccc(cc5)/N=N/c6ccc(cc6N)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]",180,0,"Fathead Minnow","training set",72.91661204,8.78265,27.82078859,0.06913]
["LC50","C.I. Vat brown 3","c1ccc(cc1)C(=O)Nc2cccc3c2c(=O)c4ccc5c6cc(c7c(c6[nH]c5c4c3=O)c(=O)c8ccccc8c7=O)NC(=O)c9ccccc9",180,0,"Fathead Minnow","training set",56.72675512,8.00846,34.05548356,0.02854]
["LC50","MCPA-sodium","Cc1cc(ccc1OCC(=O)[O-])Cl.[Na+]",180,0,"Bluegill","training set",23.03635701,1.28611,7.431670411,0]
["LC50","Diamidafos","CNP(=O)(NC)Oc1ccccc1",180,0,"Rainbow Trout","training set",20.91931247,0.77129,9.77109183,0.07521]
["LC50","Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, 16,17-dimethoxy-","O=C2c9c1c8c(c(OC)cc1c3ccccc23)c6c(OC)cc5c4ccccc4C(=O)c7c5c6c(cc7)c8cc9",180,0,"Fathead Minnow","training set",43.09787614,8.74318,43.31011228,0]
["LC50","Anthra[2,1-d:6,5-d']bisthiazole-6,12-dione, 2,8-diphenyl-","O=C3c5c(C(=O)c2c1sc(nc1ccc23)c4ccccc4)ccc6nc(sc56)c7ccccc7",180,0,"Fathead Minnow","training set",48.52440475,6.80615,38.77726813,0]
["LC50","Allyl cyanide","C=CCC#N",182,0,"Fathead Minnow","training set",5.359980301,1.07848,6.796666667,0]
["LC50","Bis(2-chloroethoxy)methane","C(CCl)OCOCCCl",184,0,"Fathead Minnow","training set",25.97483789,1.4547,0,0]
["LC50","Methylene Chloride","C(Cl)Cl",193,0,"Fathead Minnow","training set",18.42589982,1.4215,0,0]
["LC50","2-Chloro-1-methylpyridinium iodide","C[n+]1ccccc1Cl.[I-]",199,0,"Fathead Minnow","training set",16.07293021,2.36479,9.807208505,0]
["LC50","2-(Diisopropylamino)ethanol","CC(C)N(CCO)C(C)C",201,0,"Fathead Minnow","training set",11.13444934,1.0975,0,0.04697]
["LC50","Fenuron","CN(C)C(=O)Nc1ccccc1",204,0,"Rainbow Trout","training set",13.49442964,1.97818,10.07166289,0.04081]
["LC50","3,4-Dimethyl-1-pentyn-3-ol","CC(C)C(C)(C#C)O",205,0,"Fathead Minnow","training set",8.774469036,1.10619,7.303518519,0.05509]
["LC50","Oleic acid","CCCCCCCC/C=CCCCCCCCC(=O)O",205,0,"Fathead Minnow","training set",21.54893807,6.26858,3.996024322,0.0227]
["LC50","2-(Bromomethyl)tetrahydro-2H-pyran","C1CCOC(C1)CBr",205,0,"Fathead Minnow","training set",52.03255983,1.9504,0,0]
["LC50","Cyclohexanone oxime","C1CCC(=NO)CC1",208,0,"Fathead Minnow","training set",9.134449337,2.15129,0.982638889,0.06065]
["LC50","Pyrrole","c1cc[nH]c1",210,0,"Fathead Minnow","training set",5.359980301,0.5328,7.638888889,0.08]
["LC50","2-Nitropropane","CC(C)[N+](=O)[O-]",210,0,"Fathead Minnow","training set",7.908918372,0.5305,0,0]
["LC50","6-Chloro-2-pyridinol","c1cc(nc(c1)Cl)O",214,0,"Fathead Minnow","training set",16.84739924,1.81119,6.413412209,0.07017]
["LC50","Propylene oxide","CC1CO1",215,0,"Bluegill","training set",4.774469036,0.4051,0,0]
["LC50","Glyoxal","C(=O)C=O",215,0,"Fathead Minnow","training set",5.548938071,-0.38191,0.388888889,0]
["LC50","Dimethyl hydrogen phosphite","COP(=O)OC",225,0,"Fathead Minnow","training set",13.97382091,-0.3111,0,0.10714]
["LC50","2-Hydroxyethyl methacrylate","CC(=C)C(=O)OCCO",227,0,"Fathead Minnow","training set",11.32340711,0.25808,3.247618103,0.06556]
["LC50","Ethyl acetate","CCOC(=O)C",230,0,"Fathead Minnow","training set",7.548938071,0.80329,-0.210648148,0]
["LC50","6-Chloro-2-picoline","Cc1cccc(n1)Cl",232,0,"Fathead Minnow","training set",16.07293021,2.22292,8.517856653,0]
["LC50","2,2-Dichloroacetamide","C(C(=O)N)(Cl)Cl",241,0,"Fathead Minnow","training set",22.56034915,0.50929,-0.095336077,0.20575]
["LC50","Phenyltrimethylammonium iodide","C[N+](C)(C)c1ccccc1.[I-]",243,0,"Fathead Minnow","training set",10.3599803,1.8833,11.79083333,0]
["LC50","1,1,1,3,3,3-Hexafluoro-2-propanol","C(C(F)(F)F)(C(F)(F)F)O",244,0,"Fathead Minnow","training set",19.78673387,1.4719,0,0.10411]
["LC50","1-Chloro-2-propanol, technical grade (~75% 1-chloro-2-propanol; ~25% 2-chloro-1-propanol)","CC(CCl)O",245,0,"Fathead Minnow","training set",13.48741894,0.606,0,0.11508]
["LC50","Chlorsulfuron","Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2Cl",250,0,"Rainbow Trout","training set",41.73848059,2.64908,7.008160283,0.05294]
["LC50","Diisopropyl Methylphosphonate (DIMP)","CC(C)OP(=O)(C)OC(C)C",257,0,"Bluegill","training set",18.97382091,2.29769,0,0]
["LC50","Nitromethane","C[N+](=O)[O-]",278,0,"Fathead Minnow","training set",5.908918372,-0.2481,0,0]
["LC50","Imazaquin","CC(C)C1(C(=O)NC(=N1)c2c(cc3ccccc3n2)C(=O)O)C",280,0,"Rainbow Trout","training set",26.40334801,2.19249,9.260111437,0.04417]
["LC50","Methanol, (((1-methyl-2-(5-methyl-3-oxazolidinyl)ethoxy)methoxy)methoxy)-","CC1CN(CO1)CC(C)OCOCOCO",280,0,"Rainbow Trout","training set",20.23232548,-0.0323,0,0.03909]
["LC50","2-(Hydroxymethyl)-2-nitro-1,3-propanediol","C(C(CO)(CO)[N+](=O)[O-])O",280,0,"Fathead Minnow","training set",14.23232548,-2.1622,0,0.19]
["LC50","Ammonium isobutyrate","CC(C)C(=O)[O-].[N+]",283,0,"Rainbow Trout","training set",7.548938071,-0.37381,-0.990740741,0]
["LC50","1,2-Dimethylpropylamine","CC(C)C(C)N",284,0,"Fathead Minnow","training set",6.359980301,0.9896,0,0.11667]
["LC50","2-Methylimidazole","Cc1[nH]ccn1",286,0,"Fathead Minnow","training set",6.719960603,0.41572,4.5,0.07619]
["LC50","Dalapon-sodium","CC(C(=O)[O-])(Cl)Cl.[Na+]",290,0,"Bluegill","training set",23.97483789,0.16399,-0.861539781,0]
["LC50","Flumetsulam","Cc1ccn2c(n1)nc(n2)S(=O)(=O)Nc3c(cccc3F)F",293,0,"Fathead Minnow","training set",34.48068089,3.21039,3.716256771,0.02931]
["LC50","Tripropargylamine","C#CCN(CC#C)CC#C",296,0,"Fathead Minnow","training set",10.3599803,0.42677,22.6,0]
["LC50","Propylamine","CCCN",308,0,"Fathead Minnow","training set",4.359980301,0.3551,0,0.16667]
["LC50","alpha-D-Glucopyranoside, 2-ethylhexyl","CCCCC(CC)CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O",310,0,"Rainbow Trout","training set",24.64681421,0.0193,0,0.105]
["LC50","Methyl acetate","CC(=O)OC",320,0,"Fathead Minnow","training set",6.548938071,0.41319,-0.24537037,0]
["LC50","2,6-Pyridinedicarboxylic acid","c1cc(nc(c1)C(=O)O)C(=O)O",322,0,"Fathead Minnow","training set",15.45785644,0.85158,0.78212963,0.09841]
["LC50","tert-Butyl acetate","CC(=O)OC(C)(C)C",327,0,"Fathead Minnow","training set",9.548938071,1.58189,-0.224537037,0]
["LC50","5-Diethylamino-2-pentanone","CCN(CC)CCCC(=O)C",336,0,"Fathead Minnow","training set",12.13444934,1.93129,0.302922336,0]
["LC50","Diethyl benzylphosphonate","CCOP(=O)(Cc1ccccc1)OCC",336,0,"Fathead Minnow","training set",22.97382091,2.8063,10.7420872,0]
["LC50","(Z)-3-Hexen-1-ol","CC/C=CCCO",381,0,"Fathead Minnow","training set",7.774469036,1.26119,4.037916667,0.06369]
["LC50","2,6-Dimethyl morpholine","CC1CNCC(O1)C",387,0,"Fathead Minnow","training set",9.134449337,0.3832,0,0.06065]
["LC50","Rimsulfuron","CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC",390,0,"Bluegill","training set",47.47669083,2.39076,2.897941787,0.04548]
["LC50","2-Aminobenzamide","c1ccc(c(c1)C(=O)N)N",395,0,"Fathead Minnow","training set",11.49442964,0.33609,7.019722222,0.15905]
["LC50","Cloprop-sodium","CC(C(=O)[O-])Oc1cccc(c1)Cl.[Na+]",399,0,"Rainbow Trout","training set",23.03635701,1.59188,8.023813268,0]
["LC50","1-Pentanol","CCCCCO",400,0,"Rainbow Trout","training set",6.774469036,1.1689,0,0.0754]
["LC50","4-Methylpyridine","Cc1ccncc1",403,0,"Fathead Minnow","training set",7.359980301,1.10962,8.777777778,0]
["LC50","FD & C blue no. 1","CCN(Cc1cccc(c1)S(=O)(=O)[O-])c2ccc(cc2)C(=C3C=CC(=[N+](CC)Cc4cccc(c4)S(=O)(=O)[O-])C=C3)c5ccccc5S(=O)(=O)[O-].[Na+].[Na+]",412,0,"Rainbow Trout","training set",77.07344104,5.54515,37.67041093,0]
["LC50","2-Ethylpyridine","CCc1ccccn1",414,0,"Fathead Minnow","training set",8.359980301,2.04919,8.941296296,0]
["LC50","Diacetone alcohol","CC(=O)CC(C)(C)O",420,0,"Bluegill","training set",9.548938071,0.97029,0.025462963,0.06574]
["LC50","2,4,5-Trimethyloxazole","Cc1c(oc(n1)C)C",448,0,"Fathead Minnow","training set",9.134449337,1.19936,2.657407407,0]
["LC50","Butylene carbonate","CCC1COC(=O)O1",460,0,"Rainbow Trout","training set",10.32340711,0.52979,-0.530694444,0]
["LC50","Tetramethylammonium chloride","C[N+](C)(C)C.[Cl-]",462,0,"Fathead Minnow","training set",5.359980301,0.3224,0,0]
["LC50","2-Bromo-3-pyridinol","c1cc(c(nc1)Br)O",469,0,"Fathead Minnow","training set",52.39254013,1.92029,6.380622428,0.06157]
["LC50","2,2-Dimethyl-1-propylamine","CC(C)(C)CN",475,0,"Fathead Minnow","training set",6.359980301,0.9912,0,0.11667]
["LC50","Phenobarbital","CCC1(C(=O)NC(=O)NC1=O)c2ccccc2",484,0,"Fathead Minnow","training set",20.04336771,0.29839,7.408334436,0.0613]
["LC50","1H-1,2,4-Triazole","c1[nH]ncn1",498,0,"Rainbow Trout","training set",6.079940904,-0.6772,2.958333333,0.10667]
["LC50","Phosphoric acid, diethyl ester","CCOP(=O)(O)OCC",500,0,"Bluegill","training set",17.74828994,0.1798,0,0.07185]
["LC50","3-Furanmethanol","c1cocc1CO",508,0,"Fathead Minnow","training set",8.548938071,0.4324,5.588842593,0.07738]
["LC50","2-Methoxyethylamine","COCCN",524,0,"Fathead Minnow","training set",6.134449337,-0.4085,0,0.18095]
["LC50","Cyclohexanone","C1CCC(=O)CC1",527,0,"Fathead Minnow","training set",7.774469036,1.75349,0.46412037,0]
["LC50","1,6-Dicyanohexane","C(CCCC#N)CCC#N",528,0,"Fathead Minnow","training set",10.7199606,2.44037,4.187174351,0]
["LC50","Docosane","CCCCCCCCCCCCCCCCCCCCCC",530,0,"Bluegill","training set",22,8.8282,0,0]
["LC50","n-Decane","CCCCCCCCCC",530,0,"Bluegill","training set",10,4.147,0,0]
["LC50","2-Butanone","CCC(=O)C",530,0,"Bluegill","training set",5.774469036,1.21929,0.25462963,0]
["LC50","Haloxyfop","CC(C(=O)O)Oc1ccc(cc1)Oc2c(cc(cn2)C(F)(F)F)Cl",548,0,"Bluegill","training set",39.67693877,5.29237,7.138456424,0.02849]
["LC50","2-Methyl-3,3,4,4-tetrafluoro-2-butanol","CC(C)(C(C(F)F)(F)F)O",582,0,"Fathead Minnow","training set",16.78264559,1.6577,0,0.08385]
["LC50","Octachloronaphthalene","c12c(c(c(c(c1Cl)Cl)Cl)Cl)c(c(c(c2Cl)Cl)Cl)Cl",600,0,"Bluegill","training set",79.70359926,8.067,18.67051034,0]
["LC50","3,3-Dimethylbutylamine","CC(C)(C)CCN",602,0,"Fathead Minnow","training set",7.359980301,1.3813,0,0.10159]
["LC50","2-Chloro-3-pyridinol","c1cc(c(nc1)Cl)O",622,0,"Fathead Minnow","training set",16.84739924,1.81119,6.232856653,0.07017]
["LC50","N,N-bis(2,2-Diethoxyethyl)methylamine","CCOC(CN(C)CC(OCC)OCC)OCC",634,0,"Fathead Minnow","training set",21.45785644,1.7164,0,0]
["LC50","Ammonium perfluorooctanoate","C(=O)(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)[O-].[NH4+]",634,0,"Bluegill","training set",49.07960016,3.34429,-4.528821373,0]
["LC50","Triflusulfuron-methyl","Cc1cccc(c1S(=O)(=O)NC(=O)Nc2nc(nc(n2)OCC(F)(F)F)N(C)C)C(=O)OC",640,0,"Rainbow Trout","training set",50.44058148,2.58929,0.087069035,0.04123]
["LC50","DIETHYL TARTRATE","CCOC(=O)C(C(C(=O)OCC)O)O",650,0,"Fathead Minnow","training set",18.64681421,-0.93171,-2.096198035,0.09107]
["LC50","Benzamide","c1ccc(cc1)C(=O)N",661,0,"Fathead Minnow","training set",10.13444934,0.75389,8.93537037,0.0963]
["LC50","Methyl t-Butyl Ether (MTBE)","CC(C)(C)OC",672,0,"Fathead Minnow","training set",6.774469036,1.4313,0,0]
["LC50","3-Methyl-3-pentanol","CCC(C)(CC)O",672,0,"Fathead Minnow","training set",7.774469036,1.5574,0,0.06369]
["LC50","Fomesafen-sodium","CS(=O)(=O)[N-]C(=O)c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2Cl)C(F)(F)F.[Na+]",680,0,"Rainbow Trout","training set",51.71361018,5.60068,2.796917339,0]
["LC50","Propylene Glycol","CC(CO)O",710,0,"Fathead Minnow","training set",6.548938071,-0.6405,0,0.20191]
["LC50","2-Pyridinecarbonitrile","c1ccnc(c1)C#N",726,0,"Fathead Minnow","training set",8.719960603,1.01949,9.205462963,0]
["LC50","N-Phenyldiethanolamine","c1ccc(cc1)N(CCO)CCO",735,0,"Fathead Minnow","training set",14.90891837,1.00469,10.78730348,0.07316]
["LC50","N-Nitrosodiethylamine","CCN(CC)N=O",775,0,"Fathead Minnow","training set",8.494429638,0.4955,0,0]
["LC50","Glycine, N-[2-[bis(carboxymethyl)amino]ethyl]-N-(2-hydroxyethyl)-","C(CN(CC(=O)O)CC(=O)O)N(CCO)CC(=O)O",808,0,"Bluegill","training set",25.14124385,-1.92961,-3.390875273,0.12601]
["LC50","Acetaminophen","CC(=O)Nc1ccc(cc1)O",814,0,"Fathead Minnow","training set",12.90891837,2.18458,7.07814059,0.08858]
["LC50","2-Butanone oxime","CC/C(=N/O)/C",843,0,"Fathead Minnow","training set",7.134449337,1.61709,0.773148148,0.08492]
["LC50","3-Methyl-2-butanone","CC(C)C(=O)C",864,0,"Fathead Minnow","training set",6.774469036,1.46529,0.259259259,0]
["LC50","2-Methylpyridine","Cc1ccccn1",897,0,"Fathead Minnow","training set",7.359980301,1.56952,8.715277778,0]
["LC50","Pyrithiobac-sodium","COc1cc(nc(n1)Sc2cccc(c2C(=O)[O-])Cl)OC.[Na+]",930,0,"Bluegill","training set",38.65853969,1.46857,9.560649686,0]
["LC50","n-Nitrosodimethylamine","CN(C)N=O",940,0,"Fathead Minnow","training set",6.494429638,-0.2847,0,0]
["LC50","3-Amino-5,6-dimethyl-1,2,4-triazine","Cc1c(nnc(n1)N)C",952,0,"Fathead Minnow","training set",10.43992121,0.83483,1.893333333,0.10505]
["LC50","Diethylene glycol monomethyl ether","COCCOCCO",960,0,"Rainbow Trout","training set",10.32340711,-0.3583,0,0.07639]
["LC50","Nicosulfuron","CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(cc(n2)OC)OC",1000,0,"Bluegill","training set",40.93444906,1.21816,3.126427829,0.04397]
["LC50","Chloramben-ammonium","c1c(cc(c(c1C(=O)[O-])Cl)N)Cl.[NH4+]",1000,0,"Bluegill","training set",29.33481819,0.90749,5.086611797,0.09649]
["LC50","Tribenuron-methyl","Cc1nc(nc(n1)OC)N(C)C(=O)NS(=O)(=O)c2ccccc2C(=O)OC",1000,0,"Bluegill","training set",39.57446876,1.54209,3.488235502,0.02337]
["LC50","1,2-Diaminopropane","CC(CN)N",1010,0,"Fathead Minnow","training set",5.719960603,-0.7077,0,0.24889]
["LC50","3-Pyridinecarboxylic acid, 2-(4-chlorophenyl)-1-ethyl-1,4-dihydro-6-methyl-4-oxo-, potassium salt","CCn1c(cc(=O)c(c1c2ccc(cc2)Cl)C(=O)[O-])C.[K+]",1035,0,"Rainbow Trout","training set",30.39633732,1.58677,9.950769836,0]
["LC50","Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, pentasodium salt","C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+]",1115,0,"Bluegill","training set",35.82463126,-13.26981,-7.67141104,0]
["LC50","3-Acetamidophenol","CC(=O)Nc1cccc(c1)O",1130,0,"Fathead Minnow","training set",12.90891837,2.18458,7.026292517,0.08858]
["LC50","5-Chloro-2-pyridinol","c1cc(ncc1Cl)O",1140,0,"Fathead Minnow","training set",16.84739924,1.81119,6.506515775,0.07017]
["LC50","Pyrimidinol","c1c[nH]c(=O)nc1",1200,0,"Bluegill","training set",8.494429638,-0.28403,4.33125,0.07798]
["LC50","2-Pentanone","CCCC(=O)C",1240,0,"Fathead Minnow","training set",6.774469036,1.60939,0.289351852,0]
["LC50","2-(2-Butoxyethoxy)ethanol","CCCCOCCOCCO",1300,0,"Bluegill","training set",13.32340711,0.812,0,0.05076]
["LC50","Sodium salicylate","c1ccc(c(c1)C(=O)[O-])O.[Na+]",1370,0,"Fathead Minnow","training set",12.32340711,-0.27591,3.838611111,0.05727]
["LC50","Fluorescein sodium","c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)[O-])[O-].[Na+].[Na+]",1372,0,"Rainbow Trout","training set",28.87234518,0.63887,17.74545044,0]
["LC50","Isopropanol","CC(C)O",1400,0,"Bluegill","training set",4.774469036,0.3871,0,0.11833]
["LC50","2-(Ethylamino)ethanol","CCNCCO",1480,0,"Fathead Minnow","training set",7.134449337,-0.4118,0,0.14861]
["LC50","Butanedioic acid, (carboxymethoxy)-, trisodium salt","[Na+].[Na+].[Na+].[O-]C(=O)COC(C(=O)[O-])CC([O-])=O",1500,0,"Fathead Minnow","training set",18.42128325,-6.82751,-5.136485261,0]
["LC50","Diethylacetamide","CCN(CC)C(=O)C",1500,0,"Fathead Minnow","training set",9.134449337,1.10859,0.162037037,0]
["LC50","Propionitrile","CCC#N",1520,0,"Fathead Minnow","training set",4.359980301,0.98619,1.930555556,0]
["LC50","3-Pentanone","CCC(=O)CC",1540,0,"Fathead Minnow","training set",6.774469036,1.60939,0.342592593,0]
["LC50","1,4-Diazabicyclo[2.2.2]octane","C1CN2CCN1CC2",1730,0,"Fathead Minnow","training set",8.719960603,-0.3824,0,0]
["LC50","N,N-Diethylethanolamine","CCN(CC)CCO",1780,0,"Fathead Minnow","training set",9.134449337,0.3205,0,0.06065]
["LC50","Trichloroacetic acid","C(=O)(C(Cl)(Cl)Cl)O",2000,0,"Fathead Minnow","training set",31.68778779,1.67509,-0.538837449,0.11412]
["LC50","Tetrahydrofuran","C1CCOC1",2160,0,"Fathead Minnow","training set",5.774469036,0.7968,0,0]
["LC50","1-(2-Aminoethyl)piperazine","C1CN(CCN1)CCN",2190,0,"Fathead Minnow","training set",10.0799409,-1.1497,0,0.13333]
["LC50","2-Methylpyridine","CC1CNCCN1",2240,0,"Fathead Minnow","training set",7.719960603,-0.4323,0,0.11429]
["LC50","1-Methylpiperazine","CN1CCNCC1",2300,0,"Fathead Minnow","training set",7.719960603,-0.4786,0,0.06429]
["LC50","Glycine, N,N'-1,2-ethanediylbis[N-(carboxymethyl)-, diammonium salt","C(CN(CC(=O)O)CC(=O)[O-])N(CC(=O)O)CC(=O)[O-].[NH4+].[NH4+]",2340,0,"Bluegill","training set",26.91571289,-5.54311,-5.51505249,0.06788]
["LC50","4-(2-Hydroxyethyl)morpholine","C1COCCN1CCO",2710,0,"Fathead Minnow","training set",10.90891837,-0.6891,0,0.06148]
["LC50","1,4-bis(3-Aminopropyl)piperazine","C1CN(CCN1CCCN)CCCN",3100,0,"Fathead Minnow","training set",15.43992121,-0.6984,0,0.11429]
["LC50","2-Methyl-3-butyn-2-ol","CC(C)(C#C)O",3290,0,"Fathead Minnow","training set",6.774469036,0.47009,6.965277778,0.0754]
["LC50","2-Butanol","CCC(C)O",3670,0,"Fathead Minnow","training set",5.774469036,0.7772,0,0.09222]
["LC50","1-Propanol","CCCO",4480,0,"Fathead Minnow","training set",4.774469036,0.3887,0,0.11833]
["LC50","1,3-Diethyl-2-thiobarbituric acid","CCN1C(=O)CC(=O)N(C1=S)CC",4510,0,"Fathead Minnow","training set",21.39665171,0.60589,0.843194444,0]
["LC50","Clofencet-potassium","CCc1c(c(=O)cnn1c2ccc(cc2)Cl)C(=O)[O-].[K+]",4750,0,"Bluegill","training set",29.75631762,1.81607,8.641377022,0]
["LC50","Dikegulac","CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)C(=O)[O-])C.[Na+]",5000,0,"Rainbow Trout","training set",24.42128325,-0.63171,-1.459369331,0]
["LC50","Urethane (Ethyl carbamate)","CCOC(=O)N",5240,0,"Fathead Minnow","training set",7.908918372,-0.30041,-0.710648148,0.18056]
["LC50","1-Propene, 2-methyl-, homopolymer","CC(=C)C",5600,0,"Rainbow Trout","training set",4,1.50859,4.722222222,0]
["LC50","1,3,5-Trioxane","C1OCOCO1",5950,0,"Fathead Minnow","training set",8.323407107,-0.0777,0,0]
["LC50","1-Piperazineethanol","C1CN(CCN1)CCO",6410,0,"Fathead Minnow","training set",10.49442964,-1.1161,0,0.10438]
["LC50","Trimethyl phosphate","COP(=O)(OC)OC",7010,0,"Fathead Minnow","training set",16.74828994,0.0537,0,0]
["LC50","Hexamethylphosphoramide","CN(C)P(=O)(N(C)C)N(C)C",7240,0,"Bluegill","training set",18.50482374,-0.5625,0,0]
["LC50","2-Methyl-2,4-pentanediol","CC(CC(C)(C)O)O",8685.5,0,"Fathead Minnow","training set",9.548938071,0.5282,0,0.11833]
["LC50","2-Methyl-1,3-pentanediol","CCC(C(C)CO)O",8690,0,"Fathead Minnow","training set",9.548938071,0.3857,0,0.11833]
["LC50","Diethylene glycol monoethyl ether","CCOCCOCCO",9650,0,"Fathead Minnow","training set",11.32340711,0.0318,0,0.06556]
["LC50","1,4-Dioxane","C1COCCO1",9850,0,"Fathead Minnow","training set",7.548938071,0.0332,0,0]
["LC50","Triethylene glycol","C(COCCOCCO)O",10000,0,"Bluegill","training set",13.09787614,-0.9958,0,0.11778]
["LC50","Ethyl trifluoroacetate","CCOC(=O)C(F)(F)F",10000,0,"Fathead Minnow","training set",15.05507049,1.34569,-2.134259259,0]
["LC50","Ethylene glycol monoethyl ether","CCOCCO",10000,0,"Bluegill","training set",7.548938071,0.0152,0,0.09365]
["LC50","5,5-Dimethyl-1,3-cyclohexanedione","CC1(CC(=O)CC(=O)C1)C",11500,0,"Fathead Minnow","training set",11.54893807,1.56859,0.196759259,0]
["LC50","Triethanolamine","C(CO)N(CCO)CCO",11800,0,"Fathead Minnow","training set",12.68338741,-1.7347,0,0.15462]
["LC50","3,3-Dimethylglutaric acid","CC(C)(CC(=O)O)CC(=O)O",14100,0,"Fathead Minnow","training set",14.09787614,1.19589,-1.923611111,0.10443]
["LC50","5,5-Dimethylhydantoin","CC1(C(=O)NC(=O)N1)C",16500,0,"Fathead Minnow","training set",11.26889867,-0.79761,-0.68287037,0.11987]
["LC50","Solketal","CC1(OCC(O1)CO)C",16700,0,"Fathead Minnow","training set",11.32340711,0.1302,0,0.06556]
["LC50","Sodium saccharin","c1ccc2c(c1)C(=O)[N-]S2(=O)=O.[Na+]",18300,0,"Fathead Minnow","training set",20.81114045,1.38508,5.930169753,0]
["LC50","Dimethyl sulfoxide","CS(=O)C",34000,0,"Fathead Minnow","training set",10.90222207,0.8604,0,0]
["LC50","L-Arabinopyranose","C1C(OC[P+](C[P+](C[P-]1O)O)O)O",37700,0,"Fathead Minnow","training set",33.82358658,-0.3092,0,0.15264]
["LC50","Methenamine","C1N2CN3CN1CN(C2)C3",49800,0,"Fathead Minnow","training set",11.43992121,-1.0198,0,0]
["LC50","Diethylene glycol","C(COCCO)O",75200,0,"Fathead Minnow","training set",9.323407107,-1.0124,0,0.16191]
["LC50","Tefluthrin","Cc1c(c(c(c(c1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)Cl)F)F",6e-05,2,"Rainbow Trout","test set",46.77619695,5.092,-9.207809575,0]
["LC50","Cyfluthrin","CC1([C@@H]([C@H]1C(=O)O[C@H](C#N)c2ccc(c(c2)Oc3ccccc3)F)C=C(Cl)Cl)C",6.8e-05,2,"Rainbow Trout","test set",48.61133136,6.46917,18.46855561,0]
["LC50","Esfenvalerate","CC(C)[C@@H](c1ccc(cc1)Cl)C(=O)O[C@H](C#N)c2cccc(c2)Oc3ccccc3",7e-05,2,"Rainbow Trout","test set",40.39633732,6.90588,30.31861424,0]
["LC50","RU-11679","CC1([C@@H]([C@H]1C(=O)OCc2cc(oc2)Cc3ccccc3)C=C4CCCC4)C",0.0001,2,"Rainbow Trout","test set",29.32340711,5.29998,20.71285602,0]
["LC50","Bifenthrin","Cc1c(cccc1c2ccccc2)COC(=O)C3C(C3(C)C)/C=C(/C(F)(F)F)Cl",0.00015,2,"Rainbow Trout","test set",42.7680204,6.251,20.15104098,0]
["LC50","Fenvalerate","CC(C)C(c1ccc(cc1)Cl)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3",0.000172,2,"Rainbow Trout","test set",40.39633732,6.90588,30.31861424,0]
["LC50","Cyphenothrin","CC(=CC1C(C1(C)C)C(=O)OC(C#N)c2cccc(c2)Oc3ccccc3)C",0.00034,2,"Rainbow Trout","test set",30.68338741,5.97727,23.44942713,0]
["LC50","Permethrin","CC1(C(C1C(=O)OCc2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C",0.00062,2,"Rainbow Trout","test set",43.74930692,6.43467,23.64626273,0]
["LC50","ENDOSULFAN SULFATE","C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.0014,2,"Rainbow Trout","test set",75.50332863,3.59589,3.690980446,0]
["LC50","Rotenone","CC(=C)[C@H]1Cc2c(ccc3c2O[C@@H]4COc5cc(c(cc5[C@@H]4C3=O)OC)OC)O1",0.0019,2,"Rainbow Trout","test set",33.64681421,4.59946,17.57423163,0]
["LC50","Methidathion","COc1nn(c(=O)s1)CSP(=S)(OC)OC",0.0022,2,"Bluegill","test set",43.85150966,1.78428,0.993097828,0]
["LC50","Fenamiphos","CCOP(=O)(NC(C)C)Oc1ccc(c(c1)C)SC",0.0045,2,"Bluegill","test set",33.46155425,2.60471,9.397968378,0.02728]
["LC50","Pyraclostrobin","COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl)OC",0.0062,2,"Rainbow Trout","test set",38.89076695,5.00937,22.72003548,0]
["LC50","Heptachlor","C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl",0.007,2,"Rainbow Trout","test set",70.99064935,5.09388,9.654910837,0]
["LC50","Methoxychlor","COc1ccc(cc1)C(c2ccc(cc2)OC)C(Cl)(Cl)Cl",0.0075,2,"Fathead Minnow","test set",45.68778779,5.68999,21.94522018,0]
["LC50","Chlorothalonil","C(#N)c1c(c(c(c(c1Cl)Cl)Cl)C#N)Cl",0.0076,2,"Rainbow Trout","test set",45.57176023,4.10977,11.33840192,0]
["LC50","2,3,4,5,6-PENTACHLOROBIPHENYL (PCB-116)","c1ccc(cc1)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl",0.008,2,"Fathead Minnow","test set",55.56474954,6.669,23.16998483,0]
["LC50","Disulfoton","CCOP(=S)(OCC)SCCSCC",0.0082,2,"Bluegill","test set",39.58261099,3.4408,0,0]
["LC50","TRIFLURALIN","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.0084,2,"Bluegill","test set",31.68394946,4.08699,-2.90967876,0]
["LC50","STROBANE","CC1(C(=C)[C@@]2(C([C@]1(C(C2(Cl)Cl)(Cl)Cl)Cl)Cl)Cl)C",0.0084,2,"Bluegill","test set",70.99064935,5.43259,6.46498714,0]
["LC50","2,2,4,5,5'-Pentochlorobiphenyl","c1cc(c(cc1Cl)c2cc(c(cc2Cl)Cl)Cl)Cl",0.01,2,"Fathead Minnow","test set",55.56474954,6.669,23.4158758,0]
["LC50","Prallethrin","CC1=C(C(=O)C[C@H]1OC(=O)[C@H]2[C@@H](C2(C)C)C=C(C)C)CC#C",0.012,2,"Rainbow Trout","test set",24.32340711,3.61506,12.37435339,0]
["LC50","Bethoxazin","O=S3CCO\\N=C3\\c1sc2ccccc2c1",0.013,2,"Bluegill","test set",30.16442445,3.2075,15.76156846,0]
["LC50","CARBOPHENOTHION","CCOP(=S)(OCC)SCSc1ccc(cc1)Cl",0.013,2,"Bluegill","test set",51.29556089,4.52399,12.80219761,0]
["LC50","Trifloxystrobin","C/C(=NOCc1ccccc1/C(=NOC)/C(=O)OC)/c2cccc(c2)C(F)(F)F",0.014,2,"Rainbow Trout","test set",37.32396916,3.87268,11.57556931,0]
["LC50","Pentachlorophenol","c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)O",0.018,2,"Rainbow Trout","test set",51.33921857,5.02979,8.261406036,0.05766]
["LC50","Captafol","C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl",0.0206,2,"Rainbow Trout","test set",56.88847104,3.68098,4.638625696,0]
["LC50","Phosmet","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",0.022,2,"Bluegill","test set",40.36377632,2.12959,7.813852429,0]
["LC50","1,4-Bis(bromoacetoxy)-2-butene","C(/C=C/COC(=O)CBr)OC(=O)CBr",0.025,2,"Rainbow Trout","test set",103.6140577,1.57888,3.143412908,0]
["LC50","Propargite","CC(C)(C)c1ccc(cc1)OC2CCCCC2OS(=O)OCC#C",0.031,2,"Bluegill","test set",33.22562918,4.59828,17.74299471,0]
["LC50","DDE","c1cc(ccc1C(=C(Cl)Cl)c2ccc(cc2)Cl)Cl",0.032,2,"Rainbow Trout","test set",48.85179963,6.00519,27.45728688,0]
["LC50","Methyl Parathion","COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]",0.0371,2,"Rainbow Trout","test set",32.01049232,2.58239,6.56531781,0]
["LC50","Octhilinone","CCCCCCCCn1c(=O)ccs1",0.047,2,"Rainbow Trout","test set",21.26220238,2.38228,4.216899802,0]
["LC50","C.I. Basic violet 1","CNc1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C.[Cl-]",0.047,2,"Fathead Minnow","test set",28.0799409,3.96397,34.52409641,0.01587]
["LC50","Benzyl bromoacetate","c1ccc(cc1)COC(=O)CBr",0.049,2,"Rainbow Trout","test set",56.80702886,2.01909,10.73613802,0]
["LC50","1-Octanaminium, N-methyl-N,N-dioctyl-, chloride","CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]",0.05,2,"Rainbow Trout","test set",26.3599803,8.5145,0,0]
["LC50","Phosalone","CCOP(=S)(OCC)SCn1c2ccc(cc2oc1=O)Cl",0.05,2,"Bluegill","test set",50.07672623,4.41638,8.85812063,0]
["LC50","TRANS-CHLORDANE","C1[C@H]2[C@@H]([C@H]([C@@H]1Cl)Cl)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl",0.0505,2,"Bluegill","test set",79.70359926,5.60899,4.383623114,0]
["LC50","Tri-n-butyl tetradecyl phosphonium chloride","CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-]",0.0586,2,"Bluegill","test set",32.6504138,10.99869,0,0]
["LC50","2,4,6-Tris(tert-butyl)phenol","CC(C)(C)c1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C",0.0609,2,"Fathead Minnow","test set",19.77446904,5.65529,8.192268519,0.02202]
["LC50","Carbofuran","CC1(Cc2cccc(c2O1)OC(=O)NC)C",0.08,2,"Bluegill","test set",18.68338741,2.21708,7.323735828,0.03346]
["LC50","Diphenyl phthalate","c1ccc(cc1)OC(=O)c2ccccc2C(=O)Oc3ccccc3",0.08,2,"Fathead Minnow","test set",27.09787614,5.09497,23.68690445,0]
["LC50","Allyl isothiocyanate","C=CCN=C=S",0.0856,2,"Fathead Minnow","test set",12.48773334,0.27489,8.043065844,0]
["LC50","Tebupirimfos","CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C",0.089,2,"Bluegill","test set",34.82153455,3.91469,4.950794919,0]
["LC50","Dichlorvos","COP(=O)(OC)OC=C(Cl)Cl",0.1,2,"Rainbow Trout","test set",35.17418976,1.62659,2.787612311,0]
["LC50","1-Chloro-2-nitropropane","CC(CCl)[N+](=O)[O-]",0.11,2,"Rainbow Trout","test set",16.62186828,0.7494,0,0]
["LC50","2-(Decylthio)ethanamine hydrochloride","CCCCCCCCCCSCCN.Cl",0.11,2,"Fathead Minnow","test set",20.48773334,3.819,0,0.05595]
["LC50","2-(Digeranylamino)ethanol","CC(=CCC/C(=C/CN(CCO)C/C=C(C)/CCC=C(C)C)/C)C",0.112,2,"Rainbow Trout","test set",25.13444934,5.37086,14.8343143,0.01794]
["LC50","Benomyl","CCCCNC(=O)n1c2ccccc2nc1NC(=O)OC",0.12,2,"Rainbow Trout","test set",24.76332831,3.17567,7.538737927,0.05093]
["LC50","Nonylphenol","CCCCCCCCCc1ccc(cc1)O",0.128,2,"Fathead Minnow","test set",16.77446904,5.05589,9.292683082,0.02635]
["LC50","Diiodomethyl 4-methylphenyl sulfone","Cc1ccc(cc1)S(=O)(=O)C(I)I",0.13,2,"Rainbow Trout","test set",241.9540163,3.15581,9.230199415,0]
["LC50","2-[Methylpropargylamino]-phenylmethylcarbamate","O=C(Oc1ccccc1N(CC#C)C)NC",0.16,2,"Rainbow Trout","test set",18.26889867,1.65257,15.75150471,0.03211]
["LC50","Didecyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-]",0.19,2,"Fathead Minnow","test set",23.3599803,7.3442,0,0]
["LC50","5-Chloro-2-methyl-3(2H)-isothiazolone","Cn1c(=O)cc(s1)Cl",0.19,2,"Rainbow Trout","test set",22.97515228,0.21808,3.62388546,0]
["LC50","S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE","CCCCSP(=O)(SCCCC)SCCCC",0.245,2,"Bluegill","test set",41.80814195,6.6944,0,0]
["LC50","Tricresyl phosphate","Cc1ccc(cc1)OP(=O)(Oc2ccc(cc2)C)Oc3ccc(cc3)C",0.26,2,"Rainbow Trout","test set",34.74828994,5.63723,26.62491066,0]
["LC50","fenoxaprop-P","CC(C(=O)O)Oc1ccc(cc1)Oc2nc3ccc(cc3o2)Cl",0.275,2,"Bluegill","test set",34.94527539,5.76606,15.30864862,0.02558]
["LC50","Bicyclo[3.1.1]hept-2-ene, 2,6,6-trimethyl-, (1R,5R)-","CC1=CC[C@@H]2C[C@H]1C2(C)C",0.28,2,"Fathead Minnow","test set",10,2.92489,4.080439815,0]
["LC50","1,9-Decadiene","C=CCCCCCCC=C",0.29,2,"Fathead Minnow","test set",10,3.55138,11.34406321,0]
["LC50","1-Phenanthrenecarboxylic acid, dichloro-1,2,3,4,4a,9,10, 10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, [1R-(1?,4a?10a?)]-","CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC([C@@]3(C(=O)OC)Cl)Cl)C",0.29,2,"Bluegill","test set",40.97483789,5.41579,11.73110932,0]
["LC50","Triphenyl phosphate","c1ccc(cc1)OP(=O)(Oc2ccccc2)Oc3ccccc3",0.299,2,"Rainbow Trout","test set",31.74828994,5.55317,28.08249318,0]
["LC50","Ethoprop","CCCSP(=O)(OCC)SCCC",0.3,2,"Bluegill","test set",32.45485795,3.4374,0,0]
["LC50","3-(3,4-Dichlorophenoxy)benzaldehyde","c1cc(cc(c1)Oc2ccc(c(c2)Cl)Cl)C=O",0.3,2,"Fathead Minnow","test set",33.97483789,5.06738,19.35231878,0]
["LC50","Isopropyl(2,4-dichlorophenoxy) acetate","CC(C)OC(=O)COc1ccc(cc1Cl)Cl",0.31,2,"Bluegill","test set",33.74930692,4.05848,9.293080532,0]
["LC50","N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","Cc1ccc2c(c1)C(C(C2)C)Nc3nc(nc(n3)N)C(C)F",0.32,2,"Bluegill","test set",25.30194565,3.04061,10.69288661,0.06499]
["LC50","Fluopicolide","c1cc(c(c(c1)Cl)C(=O)NCc2c(cc(cn2)C(F)(F)F)Cl)Cl",0.349,2,"Rainbow Trout","test set",52.13941178,4.73829,10.84220964,0.02929]
["LC50","4-Chloro-3,5-dimethylphenol","Cc1cc(cc(c1Cl)C)O",0.36,2,"Rainbow Trout","test set",18.48741894,2.47223,7.901577503,0.04957]
["LC50","Di-isodecyl phthalate (DIDP)","CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C",0.37,2,"Bluegill","test set",35.09787614,7.96179,6.433250745,0]
["LC50","Tridiphane","c1c(cc(cc1Cl)Cl)C2(CO2)CC(Cl)(Cl)Cl",0.37,2,"Bluegill","test set",55.33921857,4.6381,11.91580072,0]
["LC50","2'-(Octyloxy)-acetanilide","CCCCCCCCOc1ccccc1NC(=O)C",0.45,2,"Fathead Minnow","test set",20.90891837,5.21828,8.993832816,0.02509]
["LC50","Dibutyl (2E)-but-2-enedioate","CCCCOC(=O)/C=C/C(=O)OCCCC",0.469,2,"Fathead Minnow","test set",19.09787614,2.38928,1.203910987,0]
["LC50","Cyhalofop-butyl","CCCCOC(=O)[C@@H](C)Oc1ccc(cc1)Oc2ccc(cc2F)C#N",0.49,2,"Rainbow Trout","test set",30.95990058,5.16728,12.34891352,0]
["LC50","Dichlorprop","CC(C(=O)O)Oc1ccc(cc1Cl)Cl",0.5,2,"Rainbow Trout","test set",31.74930692,3.57998,8.289765807,0.04415]
["LC50","Trifenmorph","c1ccc(cc1)C(c2ccccc2)(c3ccccc3)N4CCOCC4",0.52,2,"Rainbow Trout","test set",26.13444934,3.5042,36.44638889,0]
["LC50","Dibromoacetonitrile","C(#N)C(Br)Br",0.55,2,"Fathead Minnow","test set",91.87616188,1.69209,2.235596708,0]
["LC50","Fluorodifen","c1cc(ccc1[N+](=O)[O-])Oc2ccc(cc2[N+](=O)[O-])C(F)(F)F",0.554,2,"Rainbow Trout","test set",32.0984382,4.75368,3.735959946,0]
["LC50","Dicloran","c1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-]",0.56,2,"Rainbow Trout","test set",29.69479849,2.90469,6.008155007,0.10125]
["LC50","Dinitramine","CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]",0.59,2,"Rainbow Trout","test set",31.04392976,4.05199,-5.129485072,0.06367]
["LC50","Ethyl dimethyl oleyl ammonium bromide","CCCCCCCCC=C/CCCCCCCC[N+](C)(C)CC.[Br-]",0.62,2,"Bluegill","test set",23.3599803,7.04639,4.845099308,0]
["LC50","Pentachloroanisole","COc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl",0.65,2,"Fathead Minnow","test set",52.33921857,5.46299,9.739831962,0]
["LC50","(4R)-1-methyl-4-(prop-1-en-2-yl)cyclohexene","CC1=CC[C@@H](CC1)C(=C)C",0.702,2,"Fathead Minnow","test set",10,3.16128,9.228556311,0]
["LC50","Diundecyl phthalate","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",0.73,2,"Bluegill","test set",37.09787614,9.03019,6.538708159,0]
["LC50","Sodium 2-mercaptobenzothiolate","c1ccc2c(c1)NC(S2)[S-].[Na+]",0.73,2,"Rainbow Trout","test set",22.61548638,2.0347,11.98783951,0.04485]
["LC50","4-(2-Nitrobutyl)morpholine","CCC(CN1CCOCC1)[N+](=O)[O-]",0.75,2,"Rainbow Trout","test set",16.04336771,0.2329,0,0]
["LC50","Cybutryne","CC(C)(C)Nc1nc(nc(n1)SC)NC2CC2",0.75,2,"Rainbow Trout","test set",24.92765454,3.59377,2.50787037,0.05614]
["LC50","Dehydroabietic acid","CC(C)c1ccc2c(c1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)O)C",0.77,2,"Rainbow Trout","test set",23.54893807,5.13879,10.58871523,0.02042]
["LC50","1-Cyclohexene-1-carboxylic acid, 4-[(1R)-1,5-dimethyl-3-oxo-4-hexenyl]-, methyl ester, (4R)-","CC(CC(=O)C=C(C)C)C1CCC(=CC1)C(=O)OC",0.8,2,"Rainbow Trout","test set",21.32340711,3.53367,5.508303957,0]
["LC50","3,5-Dibromosalicylaldehyde","c1c(cc(c(c1C=O)O)Br)Br",0.85,2,"Fathead Minnow","test set",99.06511965,2.69809,7.609341564,0.04596]
["LC50","Alkylbenzenesulfonate, linear","CCCCCCCCCCC(C)c1ccc(cc1)S(=O)(=O)[O-].[Na+]",0.86,2,"Fathead Minnow","test set",30.45116015,5.73889,7.706654944,0]
["LC50","1,4-Dichlorobenzene","c1cc(ccc1Cl)Cl",0.88,2,"Rainbow Trout","test set",23.42589982,2.9934,11.97389575,0]
["LC50","Tetradiafon","c1cc(ccc1S(=O)(=O)c2cc(c(cc2Cl)Cl)Cl)Cl",0.88,2,"Bluegill","test set",57.52849074,5.64689,18.08523987,0]
["LC50","4-Chloro-3-methylphenol","Cc1cc(ccc1Cl)O",0.917,2,"Rainbow Trout","test set",17.48741894,2.44421,8.475651578,0.05614]
["LC50","Carbazole","c1ccc2c(c1)c3ccccc3[nH]2",0.93,2,"Fathead Minnow","test set",13.3599803,3.24439,21.7887037,0.03077]
["LC50","1-Dodecanol","CCCCCCCCCCCCO",1.01,1,"Fathead Minnow","test set",13.77446904,3.8996,0,0.03278]
["LC50","1-Undecanol","CCCCCCCCCCCO",1.04,1,"Fathead Minnow","test set",12.77446904,3.5095,0,0.03568]
["LC50","3,3'-Dichlorobenzidine","c1cc(c(cc1c2ccc(c(c2)Cl)N)Cl)N",1.05,1,"Fathead Minnow","test set",32.14586042,4.98149,19.397488,0.10714]
["LC50","DIBENZOFURAN","c1ccc2c(c1)c3ccccc3o2",1.05,1,"Fathead Minnow","test set",13.77446904,3.51209,20.51425926,0]
["LC50","Chlorflurenol-methyl","COC(=O)C1(c2ccccc2-c3c1cc(cc3)Cl)O",1.16,1,"Rainbow Trout","test set",29.03635701,2.43779,16.93420547,0.02786]
["LC50","Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-","CC1(C2CCC(C2)C1=C)C",1.17,1,"Bluegill","test set",10,2.92489,5.72087963,0]
["LC50","Carboxin","CC1=C(SCCO1)C(=O)Nc2ccccc2",1.2,1,"Bluegill","test set",24.03667141,3.38017,12.2659469,0.03162]
["LC50","Pyridate","CCCCCCCCSC(=O)Oc1cc(nnc1c2ccccc2)Cl",1.2,1,"Rainbow Trout","test set",41.10960162,6.37178,14.84215455,0]
["LC50","1,4-Dibromobenzene","c1cc(ccc1Br)Br",1.2267,1,"Fathead Minnow","test set",94.51618158,3.2116,12.33184156,0]
["LC50","2,4,5-T 3-(2-butoxyethoxy)propyl ester","CCCCOCCOCCCOC(=O)COc1cc(c(cc1Cl)Cl)Cl",1.25,1,"Rainbow Trout","test set",52.0111949,5.52688,9.041340158,0]
["LC50","5-Bromosalicylaldehyde","c1cc(c(cc1Br)C=O)O",1.3,1,"Fathead Minnow","test set",54.80702886,1.93559,7.542587449,0.05091]
["LC50","Trinitroglycerin","C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]",1.38,1,"Bluegill","test set",23.05016222,-1.4431,0,0]
["LC50","Bromadiolone","c1ccc(cc1)C(CC(c2ccc(cc2)c3ccc(cc3)Br)O)c4c(c5ccccc5oc4=O)O",1.4,1,"Rainbow Trout","test set",81.35596693,7.47097,38.40867517,0.02646]
["LC50","Benzyl benzoate","c1ccc(cc1)COC(=O)c2ccccc2",1.4,1,"Rainbow Trout","test set",17.54893807,2.67249,19.91498819,0]
["LC50","1,1'-methylenedi-2-naphthol","Oc2ccc1c(cccc1)c2Cc3c4c(ccc3O)cccc4",1.41,1,"Rainbow Trout","test set",24.54893807,5.60329,29.64447531,0.03733]
["LC50","1,3-Dinitrobenzene","c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]",1.44,1,"Bluegill","test set",15.81783674,1.78289,4.045740741,0]
["LC50","1-Bromoheptane","CCCCCCCBr",1.47,1,"Fathead Minnow","test set",51.25809079,3.3517,0,0]
["LC50","Cyclohexyl acrylate","C=CC(=O)OC1CCCCC1",1.48,1,"Fathead Minnow","test set",12.54893807,2.20838,4.301671627,0]
["LC50","Propylbenzene","CCCc1ccccc1",1.55,1,"Rainbow Trout","test set",9,2.6391,12.01601852,0]
["LC50","Noviflumuron","c1cc(c(c(c1)F)C(=O)NC(=O)Nc2cc(c(c(c2F)Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F",1.63,1,"Bluegill","test set",64.98766478,6.44268,-7.332637065,0.04797]
["LC50","1,2-Dibromo-2,4-dicyanobutane","C(CC(CBr)(C#N)Br)C#N",1.75,1,"Rainbow Trout","test set",97.23614219,2.40857,4.478451646,0]
["LC50","Dichloro-1-propene, mixt. with 1,2-dichloropropane","CCC",1.97,1,"Rainbow Trout","test set",3,1.4163,0,0]
["LC50","2,4-D butyric acid","c1cc(c(cc1Cl)Cl)OCCCC(=O)O",1.97,1,"Rainbow Trout","test set",32.74930692,3.97168,9.154589168,0.0403]
["LC50","Trichloromelamine","c1(nc(nc(n1)NCl)NCl)NCl",2,1,"Rainbow Trout","test set",37.29873153,2.78427,1.996532922,0.15429]
["LC50","2,4-DICHLOROPHENOL","c1cc(c(cc1Cl)Cl)O",2,1,"Bluegill","test set",25.20036885,3.06959,8.892599451,0.06376]
["LC50","2',3',4'-Trichloroacetophenone","CC(=O)c1ccc(c(c1Cl)Cl)Cl",2,1,"Fathead Minnow","test set",35.91331876,3.81779,9.817938957,0]
["LC50","3-Trifluoromethyl-4-nitrophenol","c1cc(c(cc1O)C(F)(F)F)[N+](=O)[O-]",2.19,1,"Bluegill","test set",21.18951983,2.4537,-1.440138889,0.05544]
["LC50","[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate","CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)C3=C(C=CC(=C3)C)C",2.2,1,"Bluegill","test set",31.23232548,2.55443,8.537270432,0.01989]
["LC50","ACRIDINE","C1=CC=C2C(=C1)C=C3C=CC=CC3=N2",2.24,1,"Fathead Minnow","test set",14.3599803,3.79319,23.08898148,0]
["LC50","Flumioxazin","C#CCN1c2cc(c(cc2OCC1=O)F)N3C(=O)C4=C(C3=O)CCCC4",2.3,1,"Rainbow Trout","test set",31.31988088,2.69486,9.073335907,0]
["LC50","p-Chloroaniline","c1cc(ccc1N)Cl",2.4,1,"Bluegill","test set",16.07293021,3.03049,10.28250343,0.10714]
["LC50","2-(2,4,5-Trichlorophenoxy)propionic acid","CC(C(=O)O)Oc1cc(c(cc1Cl)Cl)Cl",2.4,1,"Fathead Minnow","test set",40.46225683,4.23338,8.11799234,0.04315]
["LC50","Flufenpyr-ethyl","CCOC(=O)COc1cc(c(cc1Cl)F)n2c(=O)c(c(cn2)C(F)(F)F)C",2.5,1,"Bluegill","test set",44.53896321,4.82016,-1.453782357,0]
["LC50","4,6-Dimethoxy-2-hydroxybenzaldehyde","COc1cc(c(c(c1)OC)C=O)O",2.68,1,"Fathead Minnow","test set",16.09787614,1.19029,4.14337963,0.04542]
["LC50","Diethyl decanedioate","CCOC(=O)CCCCCCCCC(=O)OCC",2.7,1,"Fathead Minnow","test set",21.09787614,3.46729,-0.194794311,0]
["LC50","o-Phenylphenol","c1ccc(cc1)c2ccccc2O",2.75,1,"Rainbow Trout","test set",13.77446904,3.47819,19.43605253,0.03278]
["LC50","Dicrotophos","C/C(=CC(=O)N(C)C)/OP(=O)(OC)OC",2.8,1,"Bluegill","test set",24.88273928,0.57598,1.199944798,0]
["LC50","Looplure inhibitor","CCCCC=CCCCCCCO",2.8,1,"Bluegill","test set",13.77446904,3.60179,4.601337947,0.03278]
["LC50","Prometryn","CC(C)Nc1nc(nc(n1)SC)NC(C)C",2.9,1,"Rainbow Trout","test set",23.92765454,3.44967,2.413240741,0.06019]
["LC50","3,4-Dichlorotoluene","Cc1ccc(c(c1)Cl)Cl",2.91,1,"Fathead Minnow","test set",24.42589982,3.02142,11.44148834,0]
["LC50","Iodoform","C(I)(I)I",2.92,1,"Fathead Minnow","test set",335.9159878,2.575,0,0]
["LC50","SD-7727","Clc1cc(Cl)ccc1OS(=O)(=O)C",2.95,1,"Rainbow Trout","test set",36.87705996,2.84569,8.68731233,0]
["LC50","Fluometuron","CN(C)C(=O)Nc1cccc(c1)C(F)(F)F",2.96,1,"Rainbow Trout","test set",22.00056206,2.65588,3.341830121,0.04158]
["LC50","Picloram, technical grade","c1(c(c(nc(c1Cl)Cl)C(=O)O)Cl)N",3.1,1,"Rainbow Trout","test set",38.4077484,2.29059,2.76159465,0.13832]
["LC50","2-Dodecylbenzenesulfonate","[O-]S(=O)(=O)c1ccccc1CCCCCCCCCCCC",3.19,1,"Bluegill","test set",30.45116015,5.56799,7.54667398,0]
["LC50","S-Metolachlor","CCc1cccc(c1N([C@@H](C)COC)C(=O)CCl)C",3.2,1,"Bluegill","test set",28.62186828,3.69941,9.934618108,0]
["LC50","5-Chloro-2-mercaptobenzothiazole","c1cc2c(cc1Cl)nc(s2)S",3.21,1,"Fathead Minnow","test set",31.32843629,3.10118,13.09586077,0.0456]
["LC50","Benzaldehyde, 2-hydroxy-, oxime","C1=CC=C(C(=C1)/C=N/O)O",3.23,1,"Fathead Minnow","test set",11.90891837,1.57089,8.409848828,0.09889]
["LC50","2,5-Dinitrophenol","c1cc(c(cc1[N+](=O)[O-])O)[N+](=O)[O-]",3.36,1,"Fathead Minnow","test set",17.59230578,1.48849,0.927407407,0.05403]
["LC50","Terbuthylazine","CCNc1nc(nc(n1)Cl)NC(C)(C)C",3.4,1,"Rainbow Trout","test set",24.51285141,2.97758,2.199444444,0.06812]
["LC50","Iprodione","CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(cc(c2)Cl)Cl",3.7,1,"Bluegill","test set",39.82924783,3.00508,7.253755686,0.02873]
["LC50","Benzothiazole 2-methyl mercapto","CSc1nc2ccccc2s1",3.7,1,"Rainbow Trout","test set",23.61548638,2.88098,13.40625514,0]
["LC50","Hexyl acetate","CCCCCCOC(=O)C",4,1,"Fathead Minnow","test set",11.54893807,2.36369,-0.169908825,0]
["LC50","Monocrotophos","C/C(=CC(=O)NC)/OP(=O)(OC)OC",4,1,"Bluegill","test set",23.88273928,0.23378,1.038509613,0.04587]
["LC50","Nicotine","CN1CCC[C@H]1c2cccnc2",4,1,"Rainbow Trout","test set",12.7199606,1.5072,9.350778534,0]
["LC50","3,7-bis(Diethylamino)-1-ethoxyphenoxazin-5-ium, Chloride","CCN(CC)c1cc2c(c(c1)OCC)nc-3ccc(=[N+](CC)CC)cc3o2.[Cl-]",4,1,"Fathead Minnow","test set",29.62887897,4.45326,16.55007902,0]
["LC50","1-Naphthalenesulfonic acid, 8-(phenylamino)-5-[[4-[(3-sulfophenyl)azo]-1-naphthalenyl]azo]-, disodium salt","[Na+].[Na+].[O-]S(=O)(=O)c1cccc6c1c(Nc2ccccc2)ccc6N=Nc5ccc(N=Nc3cccc(c3)S([O-])(=O)=O)c4ccccc45",4,1,"Fathead Minnow","test set",63.7022218,9.49645,37.64397029,0.01214]
["LC50","Triadimefon","CC(C)(C)C(=O)C(n1cncn1)Oc2ccc(cc2)Cl",4.1,1,"Rainbow Trout","test set",30.34182888,3.97778,12.60192066,0]
["LC50","butamifos","S=P(Oc1cc(ccc1[N+]([O-])=O)C)(OCC)NC(C)CC",4.1,1,"Rainbow Trout","test set",36.59600358,3.38041,6.269210505,0.0267]
["LC50","Atrazine","CCNc1nc(nc(n1)Cl)NC(C)C",4.1,1,"Fathead Minnow","test set",23.51285141,2.58748,2.22287037,0.07398]
["LC50","Mefenpyr-diethyl","CCOC(=O)C1=NN(C(C1)(C)C(=O)OCC)c2ccc(cc2Cl)Cl",4.2,1,"Rainbow Trout","test set",43.24373656,4.20538,8.956587362,0]
["LC50","Fatty alcohols","CCCCCCCCO",4.31,1,"Bluegill","test set",9.774469036,2.3392,0,0.04852]
["LC50","2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide","COC1=C(C=CC(=C1)CCNC(=O)C(C2=CC=C(C=C2)Cl)OCC#C)OCC#C",4.4,1,"Rainbow Trout","test set",40.17080635,3.46237,32.80994046,0.01811]
["LC50","Tebuconazole","CC(C)(C)C(CCc1ccc(cc1)Cl)(Cn2cncn2)O",4.4,1,"Rainbow Trout","test set",30.56735985,3.3415,14.58749998,0.02392]
["LC50","Dibutyl butanedioate","CCCCOC(=O)CCC(=O)OCCCC",4.46,1,"Fathead Minnow","test set",19.09787614,2.68709,-0.637237917,0]
["LC50","4,5-Dichloroguaiacol","COc1cc(c(cc1O)Cl)Cl",4.47,1,"Fathead Minnow","test set",27.97483789,3.07819,7.297229081,0.05534]
["LC50","Cycloate","CCN(C1CCCCC1)C(=O)SCC",4.5,1,"Rainbow Trout","test set",21.26220238,2.94719,0.575833333,0]
["LC50","2-Butenedioic acid (2E)-, diethyl ester","CCOC(=O)/C=C/C(=O)OCC",4.5,1,"Fathead Minnow","test set",15.09787614,0.82888,1.01324641,0]
["LC50","Cyclohexane","C1CCCCC1",4.53,1,"Fathead Minnow","test set",6,2.3406,0,0]
["LC50","2-Hydroxyethyl acrylate","C=CC(=O)OCCO",4.8,1,"Fathead Minnow","test set",10.32340711,-0.13202,3.707710695,0.07639]
["LC50","p-Phenoxyphenol","c1ccc(cc1)Oc2ccc(cc2)O",4.95,1,"Fathead Minnow","test set",15.54893807,4.05588,17.91057697,0.03397]
["LC50","Tetrachloroethylene","C(=C(Cl)Cl)(Cl)Cl",4.99,1,"Rainbow Trout","test set",36.85179963,2.99439,3.796982167,0]
["LC50","Dicumarol","c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)O)O",5.11,1,"Fathead Minnow","test set",29.64681421,4.20586,11.87573507,0.04326]
["LC50","1-Octanamine","CCCCCCCCN",5.19,1,"Fathead Minnow","test set",9.359980301,2.3056,0,0.08081]
["LC50","alpha-Pinene","CC1=CCC2CC1C2(C)C",5.28,1,"Bluegill","test set",10,2.92489,4.080439815,0]
["LC50","Diethyl benzylmalonate","CCOC(=O)C(Cc1ccccc1)C(=O)OCC",5.43,1,"Fathead Minnow","test set",21.09787614,2.20539,9.192995244,0]
["LC50","Toluene","Cc1ccccc1",5.8,1,"Rainbow Trout","test set",7,1.71462,11.58333333,0]
["LC50","4-Dimethylaminocinnamaldehyde","CN(C)c1ccc(cc1)/C=C/C=O",5.9,1,"Fathead Minnow","test set",14.13444934,2.01588,14.24749244,0]
["LC50","o-Phenylphenate, sodium","c1ccc(cc1)c2ccccc2[O-].[Na+]",6.1,1,"Bluegill","test set",13.77446904,3.74589,18.58036659,0]
["LC50","3-Bromothiophene","c1cscc1Br",6.19,1,"Fathead Minnow","test set",55.38584383,2.5106,9.022698045,0]
["LC50","1,6,7-Trimethylnaphthalene","c12c(cccc1cc(c(c2)C)C)C",6.4,1,"Fathead Minnow","test set",13,2.92386,17.83787037,0]
["LC50","Chlorthal-dimethyl","COC(=O)c1c(c(c(c(c1Cl)Cl)C(=O)OC)Cl)Cl",6.6,1,"Rainbow Trout","test set",51.94967577,3.84179,5.248042503,0]
["LC50","Metaldehyde","CC1OC(OC(OC(O1)C)C)C",7.3,1,"Rainbow Trout","test set",15.09787614,1.4504,0,0]
["LC50","Dimethyl sulfate","COS(=O)(=O)OC",7.5,1,"Bluegill","test set",16.22562918,-0.1622,0,0]
["LC50","Triclopyr","c1c(c(nc(c1Cl)Cl)OCC(=O)O)Cl",7.5,1,"Rainbow Trout","test set",39.82223713,3.23988,5.258404457,0.04932]
["LC50","2-(Tridecyloxy)ethanol","OCCOCCCCCCCCCCCCC",7.5,1,"Bluegill","test set",18.54893807,4.3063,0,0.02723]
["LC50","Norflurazon","CNc1cnn(c(=O)c1Cl)c2cccc(c2)C(F)(F)F",8.1,1,"Rainbow Trout","test set",34.07349226,3.05367,6.067030839,0.03332]
["LC50","Thiophanate methyl","COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",8.3,1,"Rainbow Trout","test set",38.79330342,1.99028,9.387328069,0.0979]
["LC50","CRESOL, ORTHO-","Cc1ccccc1O",8.4,1,"Rainbow Trout","test set",8.774469036,1.84552,8.543703704,0.05509]
["LC50","2,3,6-Trichlorobenzoic acid","c1cc(c(c(c1Cl)C(=O)O)Cl)Cl",8.5,1,"Fathead Minnow","test set",36.68778779,3.31339,7.454084362,0.05379]
["LC50","Forchlorfenuron","c1ccc(cc1)NC(=O)Nc2ccnc(c2)Cl",8.8,1,"Bluegill","test set",26.56735985,4.17717,17.00818224,0.05853]
["LC50","2-Chloro-6-fluorobenzaldehyde","c1cc(c(c(c1)Cl)C=O)F",9.41,1,"Fathead Minnow","test set",19.98946308,2.25999,5.928954047,0]
["LC50","Benzyl alcohol","c1ccc(cc1)CO",10,1,"Bluegill","test set",8.774469036,0.8394,10.48935185,0.05509]
["LC50","4-Butylaniline","CCCCc1ccc(cc1)N",10.2,0,"Fathead Minnow","test set",11.3599803,3.71969,10.37286895,0.06713]
["LC50","Pronamide","CC(C)(C#C)NC(=O)c1cc(cc(c1)Cl)Cl",10.6,0,"Rainbow Trout","test set",32.56034915,3.18298,17.20222113,0.03286]
["LC50","Chlorfenac","c1cc(c(c(c1Cl)CC(=O)O)Cl)Cl",11,0,"Rainbow Trout","test set",37.68778779,3.50779,8.817135858,0.0483]
["LC50","2',4'-Dichloroacetophenone","CC(=O)c1ccc(cc1Cl)Cl",11.7,0,"Fathead Minnow","test set",27.20036885,3.16439,10.00046639,0]
["LC50","Glufosinate-ammonium","CP(=O)(CCC(C(=O)[O-])N)O.[NH4+]",12.27,0,"Rainbow Trout","test set",20.10827024,-1.35552,-1.370570988,0.14935]
["LC50","2-Methylquinoline, Sulfate (1:1)","Cc1ccc2ccccc2n1.[O-]S(=O)(=O)[O-]",12.8,0,"Rainbow Trout","test set",11.3599803,2.66801,15.61796296,0]
["LC50","Picloram-potassium","c1(c(c(nc(c1Cl)Cl)C(=O)[O-])Cl)N.[K+]",13,0,"Rainbow Trout","test set",38.4077484,0.95589,2.230205761,0.09836]
["LC50","Paraquat dichloride","C[n+]1ccc(cc1)c2cc[n+](cc2)C.[Cl-].[Cl-]",13,0,"Bluegill","test set",14.7199606,3.45158,19.21981481,0]
["LC50","Methyl 2,5-dichlorobenzoate","COC(=O)c1cc(ccc1Cl)Cl",13.8,0,"Fathead Minnow","test set",28.97483789,2.74839,9.03244513,0]
["LC50","9-Octadecenoic acid (Z)-, copper(2++) salt","[Cu+2].[O-]C(=O)CCCCCCC\\C=C/CCCCCCCC",14,0,"Bluegill","test set",21.54893807,4.93388,3.727759859,0]
["LC50","Ethyl dipropylthiocarbamate","CCCN(CCC)C(=O)SCC",14,0,"Bluegill","test set",19.26220238,2.41459,0.533518519,0]
["LC50","Hexanal","CCCCCC=O",14,0,"Fathead Minnow","test set",7.774469036,1.99949,0.981805556,0]
["LC50","1H-Indene, 2,3-dihydro-","C1CC2=CC=CC=C2C1",14,0,"Fathead Minnow","test set",9,2.1753,11.86935185,0]
["LC50","Terbumeton","CCNc1nc(nc(n1)OC)NC(C)(C)C",14,0,"Rainbow Trout","test set",18.57437054,2.33278,1.32787037,0.06366]
["LC50","2,4-Dinitroaniline","c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N",14.2,0,"Fathead Minnow","test set",17.17781705,1.36509,2.193703704,0.09709]
["LC50","Ethyl salicylate","CCOC(=O)c1ccccc1O",19.6,0,"Fathead Minnow","test set",14.32340711,1.53729,5.967380008,0.04551]
["LC50","Thiosemicarbazide","C(=S)(N)NN",20.8,0,"Fathead Minnow","test set",12.20769394,-1.3067,0.708333333,0.34667]
["LC50","Propyl sulfide","CCCSCCC",21.7,0,"Fathead Minnow","test set",13.12775304,2.5396,0,0]
["LC50","N'-(7-Chlorobicyclo[2.2.1]hept-2-yl)-N,N-dimethylurea","CN(C)C(=O)NC1CC2CCC1C2Cl",22,0,"Bluegill","test set",23.20737955,1.26149,0.082758916,0.03739]
["LC50","Formulated fenaminosulf","CN(C)c1ccc(cc1)/N=N/S(=O)(=O)[O-].[Na+]",22,0,"Bluegill","test set",24.53110105,1.81039,8.022914725,0]
["LC50","2-Acetamidophenol","CC(=O)Nc1ccccc1O",22.1,0,"Fathead Minnow","test set",12.90891837,2.18458,6.932773998,0.08858]
["LC50","Benzonitrile, 4-hydroxy-","C1=CC(=CC=C1C#N)O",22.633,0,"Rainbow Trout","test set",10.13444934,1.33009,8.793703704,0.05296]
["LC50","1,3,5-Triethylhexahydro-s-triazine","CCN1CN(CN(C1)CC)CC",23.3,0,"Rainbow Trout","test set",13.0799409,0.8382,0,0]
["LC50","Secobarbital sodium","CCCC(C)C1(C(=O)NC(=NC1=O)[O-])CC=C.[Na+]",23.6,0,"Fathead Minnow","test set",20.04336771,0.41557,3.023685752,0.03235]
["LC50","4-nitrobenzonitrile","C1=CC=C2C=NN=CC2=C1",24.4,0,"Fathead Minnow","test set",10.7199606,1.6298,13.80759259,0]
["LC50","Debacarb","CCOCCOCCOC(=O)Nc1[nH]c2ccccc2n1",25,0,"Rainbow Trout","test set",25.17781705,2.28587,8.937241352,0.05245]
["LC50","Thiopental, sodium salt","CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC.[Na+]",26.2,0,"Fathead Minnow","test set",24.39665171,1.50988,0.202243953,0.03309]
["LC50","Molinate","CCSC(=O)N1CCCCCC1",27,0,"Fathead Minnow","test set",19.26220238,2.16859,0.573518519,0]
["LC50","1,2,3-Trichloropropane","C(C(CCl)Cl)Cl",27.4,0,"Fathead Minnow","test set",29.13884972,2.0714,0,0]
["LC50","Chloroxuron","CN(C)C(=O)Nc1ccc(cc1)Oc2ccc(cc2)Cl",28,0,"Bluegill","test set",29.98184858,4.92467,18.90488943,0.02624]
["LC50","1-Naphthaleneacetic acid","c1ccc2c(c1)cccc2CC(=O)O",28,0,"Rainbow Trout","test set",15.54893807,2.70079,15.7432157,0.03397]
["LC50","Cymoxanil","CCNC(=O)NC(=O)/C(=N/OC)/C#N",29,0,"Bluegill","test set",17.76332831,-0.57571,-0.61811626,0.08482]
["LC50","alpha,alpha,alpha-4-Tetrafluoro-o-toluidine","c1cc(c(cc1F)C(F)(F)F)N",29.6,0,"Fathead Minnow","test set",18.36815686,2.90969,-0.41587963,0.11497]
["LC50","4-Amino-2-nitrophenol","c1cc(c(cc1N)[N+](=O)[O-])O",33.2,0,"Fathead Minnow","test set",14.04336771,1.30349,3.202962963,0.1461]
["LC50","Chlorotoluron","CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl",35,0,"Rainbow Trout","test set",23.20737955,2.6596,9.458837554,0.03739]
["LC50","2-Chloro-4-methylaniline","Cc1ccc(c(c1)Cl)N",35.9,0,"Fathead Minnow","test set",17.07293021,3.05851,9.750096022,0.09466]
["LC50","Bromacil","CCC(C)n1c(=O)c(c([nH]c1=O)C)Br",36,0,"Rainbow Trout","test set",59.52698946,1.48728,1.254488431,0.0381]
["LC50","Diisopropylamine","CC(C)NC(C)C",37,0,"Rainbow Trout","test set",7.359980301,1.3928,0,0.05714]
["LC50","2,3,4,5,6-Pentafluoroaniline","c1(c(c(c(c(c1F)F)F)F)F)N",37.1,0,"Fathead Minnow","test set",19.870201,1.62539,-11.66555556,0.12823]
["LC50","Butopyronoxyl","CCCCOC(=O)C1=CC(=O)CC(O1)(C)C",39.5,0,"Bluegill","test set",19.09787614,2.14168,0.601958328,0]
["LC50","Acetyl chloride","CC(=O)Cl",42,0,"Fathead Minnow","test set",12.48741894,1.00559,0.330246914,0]
["LC50","1,1,1-Trichloroethane","CC(Cl)(Cl)Cl",42.3,0,"Fathead Minnow","test set",28.13884972,2.3765,0,0]
["LC50","Cyclohexylamine","C1CCC(CC1)N",44,0,"Rainbow Trout","test set",7.359980301,1.2778,0,0.10159]
["LC50","1-Benzylpiperazine","c1ccc(cc1)CN2CCNCC2",47.4,0,"Fathead Minnow","test set",13.7199606,0.7523,12.10168052,0.03297]
["LC50","2,4,5-Trimethoxybenzaldehyde","COc1cc(c(cc1OC)OC)C=O",49.5,0,"Fathead Minnow","test set",17.09787614,1.49329,5.848842593,0]
["LC50","2-Methyl-3-nitroaniline","Cc1c(cccc1[N+](=O)[O-])N",49.9,0,"Fathead Minnow","test set",13.26889867,1.68062,5.704444444,0.09417]
["LC50","C.I. Disperse blue 7","c1cc(c2c(c1NCCO)C(=O)c3c(ccc(c3C2=O)O)O)NCCO",52,0,"Fathead Minnow","test set",31.36677482,1.25008,3.652189759,0.11394]
["LC50","2-Butyne-1,4-diol","C(C#CCO)O",53.6,0,"Fathead Minnow","test set",7.548938071,-0.94601,4.506944444,0.16389]
["LC50","4-Hydroxy-3-methoxy-benzaldehyde","COc1cc(ccc1O)C=O",57,0,"Fathead Minnow","test set",13.32340711,1.18169,5.948981481,0.05076]
["LC50","Bensulfuron-methyl","COc1cc(nc(n1)NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC)OC",63,0,"Bluegill","test set",40.98895749,1.57278,6.1943025,0.04389]
["LC50","4-Chlorophenylurea","c1cc(ccc1NC(=O)N)Cl",72,0,"Rainbow Trout","test set",20.20737955,2.02868,9.202036057,0.12959]
["LC50","Disodium cyanodithioimidocarbonate","C(#N)N=C([S-])[S-].[Na+].[Na+]",74,0,"Rainbow Trout","test set",18.97546668,-0.11882,2.898148148,0]
["LC50","2-Octanol","CCCCCCC(C)O",75,0,"Rainbow Trout","test set",9.774469036,2.3376,0,0.04852]
["LC50","Naptalam","c1ccc2c(c1)cccc2NC(=O)c3ccccc3C(=O)O",76.1,0,"Rainbow Trout","test set",24.68338741,4.35878,20.58044635,0.04356]
["LC50","(3,5-Dimethyl-1H-pyrazol-1-yl)methanol","Cc1cc(n(n1)CO)C",78,0,"Bluegill","test set",10.49442964,0.46924,3.868055556,0.05741]
["LC50","Cyanamide","C(#N)N",81.137,0,"Rainbow Trout","test set",3.719960603,-0.50761,1.25,0.26667]
["LC50","Acifluorfen","c1cc(c(cc1C(F)(F)F)Cl)Oc2ccc(c(c2)C(=O)O)[N+](=O)[O-]",83,0,"Fathead Minnow","test set",40.4514078,4.74458,3.06459945,0.02977]
["LC50","Phenyl sulfoxide","c1ccc(cc1)S(=O)c2ccccc2",87.3,0,"Fathead Minnow","test set",20.90222207,3.15209,21.65190672,0]
["LC50","Cyromazine","C1CC1Nc2nc(nc(n2)N)N",87.9,0,"Rainbow Trout","test set",14.15988181,0.82587,0.790555556,0.17647]
["LC50","1,2-Ethanediol, diacetate","CC(=O)OCCOC(=O)C",90,0,"Bluegill","test set",13.09787614,0.34649,-0.73675548,0]
["LC50","Mefluidide","Cc1cc(c(cc1NC(=O)C)NS(=O)(=O)C(F)(F)F)C",93,0,"Rainbow Trout","test set",33.67725316,3.41983,3.334217753,0.06686]
["LC50","Sulfentrazone","Cc1nn(c(=O)n1C(F)F)c2cc(c(cc2Cl)Cl)NS(=O)(=O)C",93.8,0,"Bluegill","test set",51.32106944,4.26647,4.760886799,0.03074]
["LC50","Topramezone","Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(c3O)C",94.6,0,"Rainbow Trout","test set",36.08003912,1.8548,5.649467776,0.02354]
["LC50","3-Bromobenzamide","c1cc(cc(c1)Br)C(=O)N",94.6,0,"Fathead Minnow","test set",54.39254013,1.51639,9.09119856,0.08722]
["LC50","Flazasulfuron","COc1cc(nc(n1)NC(=O)NS(=O)(=O)c2c(cccn2)C(F)(F)F)OC",98,0,"Bluegill","test set",43.30613214,2.24877,-0.714215872,0.05171]
["LC50","Maleic hydrazide, potassium salt","C1C=C(N=NC1=O)[O-].[K+]",100,0,"Bluegill","test set",10.26889867,-0.26932,0.420555556,0]
["LC50","Acetonitrile","CC#N",100,0,"Fathead Minnow","test set",3.359980301,0.59609,1.75,0]
["LC50","Fosamine ammonium","CCOP(=O)(C(=O)N)[O-].[NH4+]",100,0,"Bluegill","test set",18.10827024,-1.72701,-1.303070988,0.13872]
["LC50","Ancymidol","COc1ccc(cc1)C(c2cncnc2)(C3CC3)O",100,0,"Rainbow Trout","test set",21.26889867,1.5573,14.80825586,0.02614]
["LC50","Ethylene glycol monomethyl ether","COCCO",100,0,"Bluegill","test set",6.548938071,-0.3749,0,0.11778]
["LC50","Sodium benzoate","c1ccc(cc1)C(=O)[O-].[Na+]",100,0,"Fathead Minnow","test set",10.54893807,0.01849,7.153703704,0]
["LC50","Terbucarb","Cc1cc(c(c(c1)C(C)(C)C)OC(=O)NC)C(C)(C)C",100,0,"Bluegill","test set",21.90891837,4.1266,7.779684902,0.02365]
["LC50","Triasulfuron","Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2ccccc2OCCCl",100,0,"Bluegill","test set",45.51294963,2.61328,5.79000428,0.04721]
["LC50","(Z)-9-Tricosene","CCCCCCCCCCCCCC=C/CCCCCCCC",100,0,"Rainbow Trout","test set",23,8.92049,4.85703971,0]
["LC50","tert-Amyl methyl ether","CCC(C)(C)OC",100,0,"Rainbow Trout","test set",7.774469036,1.8214,0,0]
["LC50","Dalapon","CC(C(=O)O)(Cl)Cl",105,0,"Bluegill","test set",23.97483789,1.49869,-0.611539781,0.10187]
["LC50","Tebuthiuron","CC(C)(C)c1nnc(s1)N(C)C(=O)NC",106,0,"Bluegill","test set",23.34214328,2.14147,2.013090042,0.03597]
["LC50","Imazethapyr","CCc1cc(c(nc1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O",110,0,"Bluegill","test set",24.40334801,1.60169,3.196448491,0.04928]
["LC50","D-Camphor","CC1([C@@H]2CC[C@]1(C(=O)C2)C)C",110,0,"Fathead Minnow","test set",11.77446904,2.63559,0.512731481,0]
["LC50","6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid","C1CC1C2=NC(=C(C(=N2)N)Cl)C(=O)O",120,0,"Bluegill","test set",24.34182888,2.06657,0.658089849,0.11369]
["LC50","Spermine tetrahydrochloride","C(CC[N+]CCC[N+])C[N+]CCC[N+].[Cl-].[Cl-].[Cl-].[Cl-]",120,0,"Fathead Minnow","test set",15.43992121,-3.8426,0,0.21429]
["LC50","C.I. Direct yellow 12","CCOc1ccc(cc1)/N=N/c2ccc(c(c2)S(=O)(=O)[O-])/C=C/c3ccc(cc3S(=O)(=O)[O-])/N=N/c4ccc(cc4)OCC.[Na+].[Na+]",125,0,"Fathead Minnow","test set",63.89117957,7.62486,25.73500048,0]
["LC50","Pymetrozine","CC1=NNC(=O)N(C1)/N=C/c2cccnc2",128,0,"Rainbow Trout","test set",18.57437054,0.71227,9.937228993,0.0337]
["LC50","Propanal","CCC=O",130,0,"Bluegill","test set",4.774469036,0.82919,0.875,0]
["LC50","4-Nitrobenzamide","c1cc(ccc1C(=O)N)[N+](=O)[O-]",133,0,"Fathead Minnow","test set",15.04336771,0.52109,4.728424036,0.09405]
["LC50","Isophorone","CC1=CC(=O)CC(C1)(C)C",145,0,"Fathead Minnow","test set",10.77446904,2.48188,3.278356481,0]
["LC50","4'-Aminopropiophenone","CCC(=O)c1ccc(cc1)N",146,0,"Fathead Minnow","test set",12.13444934,1.82989,8.567641723,0.07786]
["LC50","1,2-bis(4-Pyridyl)ethane","c1cnccc1CCc2ccncc2",151,0,"Fathead Minnow","test set",14.7199606,2.2618,18.22851033,0]
["LC50","1-(2-Chloroethyl)pyrrolidine hydrochloride","C1CCN(C1)CCCl.Cl",153,0,"Fathead Minnow","test set",16.07293021,1.321,0,0]
["LC50","Acetophenone","CC(=O)c1ccccc1",155,0,"Fathead Minnow","test set",9.774469036,1.85759,10.12314815,0]
["LC50","1,3-Dimethylol-5,5-dimethylhydantoin","CC1(C(=O)N(C(=O)N1CO)CO)C",173,0,"Bluegill","test set",16.81783674,-1.47321,-1.172175926,0.09299]
["LC50","Streptomycin A","C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)NC(=N)N)O)NC(=N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)NC)(C=O)O",180,0,"Bluegill","test set",51.81349054,-7.50787,-1.151738092,0.2]
["LC50","2-Naphthalenesulfonic acid, 3-[[4-(acetylamino)phenyl]azo]-4-hydroxy-7-[[[[5-hydroxy-6-(phenylazo)-7-sulfo-2-naphthalenyl]amino]carbonyl]amino]-, disodium salt","[Na+].[Na+].[O-]S(=O)(=O)c3cc1cc(ccc1c(O)c3N=Nc2ccccc2)NC(=O)Nc4ccc6c(c4)cc(c(N=Nc5ccc(NC(C)=O)cc5)c6O)S([O-])(=O)=O",180,0,"Fathead Minnow","test set",76.52005854,9.60793,21.63865643,0.05116]
["LC50","2,6-Anthracenedisulfonic acid, 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxo-, disodium salt","O=S(=O)(O)c3cc(N)c2c(C(=O)c1c(cc(c(O)c1C2=O)S(=O)(=O)O)N)c3O",180,0,"Fathead Minnow","test set",48.72015703,2.76928,-10.05851219,0.16032]
["LC50","D&C Red No. 19","CCN(CC)c1ccc2c(c1)oc-3cc(=[N+](CC)CC)ccc3c2c4ccccc4C(=O)O.[Cl-]",217,0,"Rainbow Trout","test set",36.04336771,4.86936,26.04523268,0.01453]
["LC50","exo-Norborneol","C1C[C@@H]2C[C@H]1C[C@H]2O",228,0,"Fathead Minnow","test set",8.774469036,1.1673,0,0.05509]
["LC50","2,6-Dichlorobenzamide","c1cc(c(c(c1)Cl)C(=O)N)Cl",235,0,"Rainbow Trout","test set",27.56034915,2.06069,8.776982167,0.09704]
["LC50","1-Ethynyl-cyclohexanol","C#CC1(CCCCC1)O",256,0,"Fathead Minnow","test set",9.774469036,1.39439,7.573333333,0.04852]
["LC50","Diethylene glycol dinitrate","C(CO[N+](=O)[O-])OCCO[N+](=O)[O-]",258,0,"Bluegill","test set",19.14124385,-0.8624,0,0]
["LC50","Thioacetamide","CC(=S)N",270,0,"Fathead Minnow","test set",10.48773334,0.2924,1.092592593,0.18889]
["LC50","(E)-3-Hexen-1-ol","CC/C=C/CCO",271,0,"Fathead Minnow","test set",7.774469036,1.26119,4.037916667,0.06369]
["LC50","Oxadixyl","Cc1cccc(c1N(C(=O)COC)N2CCOC2=O)C",320,0,"Rainbow Trout","test set",23.81783674,1.26903,7.417473309,0]
["LC50","2-Phenoxyethanol","c1ccc(cc1)OCCO",344,0,"Fathead Minnow","test set",11.54893807,1.55849,10.22948507,0.0503]
["LC50","2-Chloroethyl vinyl ether","C=COCCCl",350,0,"Bluegill","test set",14.48741894,1.31149,4.8821262,0]
["LC50","Tolazoline hydrochloride","c1ccc(cc1)CC2=NCCN2.Cl",354,0,"Fathead Minnow","test set",12.7199606,1.12849,12.86161612,0.0359]
["LC50","2-Hexanone","CCCCC(=O)C",428,0,"Fathead Minnow","test set",7.774469036,1.99949,0.307268519,0]
["LC50","Ethylene thiourea","C1CNC(=S)N1",502,0,"Rainbow Trout","test set",12.84771364,-0.5359,1.37962963,0.14444]
["LC50","METHYL ISOBUTYL KETONE","CC(C)CC(=O)C",505,0,"Fathead Minnow","test set",7.774469036,1.85539,0.287037037,0]
["LC50","Chloromethane","CCl",550,0,"Bluegill","test set",9.712949908,0.855,0,0]
["LC50","Bis(2-chloroethyl)ether","C(CCl)OCCCl",600,0,"Bluegill","test set",23.20036885,1.4806,0,0]
["LC50","Cyclohexanol","C1CCC(CC1)O",704,0,"Fathead Minnow","test set",7.774469036,1.3114,0,0.06369]
["LC50","Hexanedinitrile","C(CCC#N)CC#N",720,0,"Bluegill","test set",8.719960603,1.66017,4.034365079,0]
["LC50","Methylpentynol","CCC(C)(C#C)O",780,0,"Rainbow Trout","test set",7.774469036,0.86019,7.163333333,0.06369]
["LC50","3-Chloro-1-propanol","C(CO)CCl",801,0,"Fathead Minnow","test set",13.48741894,0.6076,0,0.11508]
["LC50","N-Methylpyrrolidone","CN1CCCC1=O",832,0,"Bluegill","test set",8.134449337,0.47249,0.291666667,0]
["LC50","Benzoxazole, 2,2'-(2,5-thiophenediyl)bis-","o1c5c(nc1c2sc(cc2)c3nc4ccccc4o3)cccc5",1000,0,"Bluegill","test set",31.39665171,6.19777,27.4751032,0]
["LC50","1,3-Diaminopropane","C(CN)CN",1190,0,"Fathead Minnow","test set",5.719960603,-0.7061,0,0.24889]
["LC50","IMP (2-isopropyl-6-methyl-4-pyrimidinol)","Cc1cc(=O)nc([nH]1)C(C)C",1200,0,"Bluegill","test set",12.49442964,1.13227,2.958287037,0.0452]
["LC50","2-Methyl-1-propanol","CC(C)CO",1326.8,0,"Rainbow Trout","test set",5.774469036,0.6347,0,0.09222]
["LC50","4-Methyloxazole","Cc1cocn1",1390,0,"Fathead Minnow","test set",7.134449337,1.16252,3.935185185,0]
["LC50","1,2-Bis(2,4,6-tribromophenoxy)ethane","c1c(cc(c(c1Br)OCCOc2c(cc(cc2Br)Br)Br)Br)Br",1410,0,"Rainbow Trout","test set",283.0974828,8.72098,21.73540677,0]
["LC50","2,4-Diaminotoluene","Cc1ccc(cc1N)N",1420,0,"Fathead Minnow","test set",9.719960603,3.15031,8.058703704,0.15043]
["LC50","2-Butoxyethanol","CCCCOCCO",1490,0,"Bluegill","test set",9.548938071,0.7954,0,0.06574]
["LC50","Benzenesulfonic acid, 5-(2H-naphtho[1,2-d]triazol-2-yl)-2-(2-phenylethenyl)-, sodium salt","[Na+].[O-]S(=O)(=O)c2c(\\C=C\\c1ccccc1)ccc(c2)n3nc4c5c(ccc4n3)cccc5",1780,0,"Rainbow Trout","test set",40.53110105,5.29987,34.29543769,0]
["LC50","1-Benzylpyridinium 3-sulfonate","c1ccc(cc1)C[n+]2cccc(c2)S(=O)(=O)[O-]",2410,0,"Fathead Minnow","test set",25.81114045,2.50779,16.74084043,0]
["LC50","1-Amino-2-propanol","CC(CN)O",2520,0,"Fathead Minnow","test set",6.134449337,-0.6741,0,0.2375]
["LC50","ETHYL ETHER","CCOCC",2560,0,"Fathead Minnow","test set",5.774469036,1.0428,0,0]
["LC50","Propanenitrile, 3,3'-oxybis-","C(COCCC#N)C#N",3600,0,"Fathead Minnow","test set",10.49442964,0.89657,3.873402778,0]
["LC50","tert-Butyl alcohol","CC(C)(C)O",6410,0,"Fathead Minnow","test set",5.774469036,0.7772,0,0.09222]
["LC50","Isodecyl diphenyl phosphate","CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2",6700,0,"Bluegill","test set",35.74828994,7.28728,19.22445935,0]
["LC50","Dimethoxymethane","COCOC",6990,0,"Fathead Minnow","test set",6.548938071,0.2367,0,0]
["LC50","DIMETHYL FORMAMIDE","CN(C)C=O",7100,0,"Bluegill","test set",6.134449337,-0.06171,0.75,0]
["LC50","Ethylene Glycol","C(CO)O",8050,0,"Fathead Minnow","test set",5.548938071,-1.029,0,0.26111]
["LC50","Edifas B","CC(=O)[O-].C(C(C(C(C(C=O)O)O)O)O)O.[Na+]",20000,0,"Rainbow Trout","test set",16.64681421,-3.14491,0.025774754,0.23039]

{"sheet":"Validation","index":4,"n_rows":368,"n_cols":11,"rows_kept":368,"cut":false,"hidden":false,"merged":[],"flags":["formulas_cached_only"]}
["endpoint","PREFERRED_NAME","Canonical_Smiles","toxicity(mg/L)","Label","common_name","Data sets","ATSm1","CrippenLogP","SwHBa","ETA_dEpsilon_D"]
["LC50","Endrin","ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@@H]4C[C@@H]([C@H]5O[C@@H]45)[C@H]3[C@]1(Cl)C2(Cl)Cl",0.00034,2,"Sheepshead Minnow","validation set",66.05216848,4.40759,4.29111797,0]
["LC50","Guthion","COP(=S)(OC)SCN1N=Nc2ccccc2C1=O",0.00186,2,"Sheepshead Minnow","validation set",40.30926789,2.98809,8.566849387,0]
["LC50","Permethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc2cccc(Oc3ccccc3)c2",0.0078,2,"Sheepshead Minnow","validation set",43.74930692,6.43467,23.64626273,0]
["LC50","Toxaphene","ClCC1(CCl)C(=C)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl",0.0011,2,"Sheepshead Minnow","validation set",79.70359926,5.30389,6.743732853,0]
["LC50","Methoxychlor","COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl",0.049,2,"Sheepshead Minnow","validation set",45.68778779,5.68999,21.94522018,0]
["LC50","PENTACHLOROBENZENE","Clc1cc(Cl)c(Cl)c(Cl)c1Cl",0.46,2,"Sheepshead Minnow","validation set",49.56474954,4.9536,11.48510974,0]
["LC50","Captan","ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O",1.9,1,"Sheepshead Minnow","validation set",47.17552113,3.07358,4.569274796,0]
["LC50","Hexachlorocyclohexane (gamma isomer)","Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl",0.1039,2,"Sheepshead Minnow","validation set",58.27769945,3.6444,0,0]
["LC50","CHLORDANE, TECHNICAL","Cl[C@@H]1C[C@H]2[C@@H]([C@H]1Cl)[C@]3(Cl)C(=C(Cl)[C@]2(Cl)C3(Cl)Cl)Cl",0.0125,2,"Sheepshead Minnow","validation set",79.70359926,5.60899,4.383623114,0]
["LC50","Malathion","CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC",0.033,2,"Sheepshead Minnow","validation set",41.55273409,2.02629,-0.591585884,0]
["LC50","Sodium pentachlorophenate","[O-]c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.516,2,"Sheepshead Minnow","validation set",51.33921857,5.29749,7.624183813,0]
["LC50","Trichlorfon","COP(=O)(OC)C(O)C(Cl)(Cl)Cl",11,0,"Sheepshead Minnow","validation set",43.88713967,1.5145,0,0.06233]
["LC50","Diazinon","CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C",1.47,1,"Sheepshead Minnow","validation set",33.82153455,3.84001,4.221697863,0]
["LC50","Dazomet","CN1CSC(=S)N(C)C1",0.5,2,"Sheepshead Minnow","validation set",21.97546668,0.7967,1.896388889,0]
["LC50","CARBARYL","CNC(=O)Oc1cccc2ccccc12",2.2,1,"Sheepshead Minnow","validation set",16.90891837,2.65678,15.49617323,0.03306]
["LC50","Methomyl","CNC(=O)ON=C(C)SC",0.96,2,"Sheepshead Minnow","validation set",18.39665171,0.78648,0.507592593,0.06]
["LC50","1,4-Dichlorobenzene","Clc1ccc(Cl)cc1",7.4,1,"Sheepshead Minnow","validation set",23.42589982,2.9934,11.97389575,0]
["LC50","Thiodicarb","CS\\C(=N\\OC(=O)N(C)SN(C)C(=O)ON=C(C)SC)\\C",0.47,2,"Sheepshead Minnow","validation set",43.92105646,1.84777,0.855383411,0]
["LC50","Atrazine","CCNc1nc(Cl)nc(NC(C)C)n1",2,1,"Sheepshead Minnow","validation set",23.51285141,2.58748,2.22287037,0.07398]
["LC50","Temephos","COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1",4.7,1,"Sheepshead Minnow","validation set",61.33090093,4.90508,21.53662051,0]
["LC50","Acephate","COP(=O)(NC(=O)C)SC",3200,0,"Sheepshead Minnow","validation set",24.46155425,0.49389,-0.218710562,0.06152]
["LC50","Diflubenzuron","Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2",0.013,2,"Sheepshead Minnow","validation set",33.98593686,3.77818,6.902124412,0.05651]
["LC50","Endosulfan","ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl",0.00034,2,"Sheepshead Minnow","validation set",73.72885959,3.71469,3.902666149,0]
["LC50","Thiram","CN(C)C(=S)SSC(=S)N(C)C",0.54,2,"Sheepshead Minnow","validation set",37.23097276,2.0608,3.905226337,0]
["LC50","2-(Thiocyanomethylthio)benzothiazole","N#CSCSc1nc2ccccc2s1",0.06,2,"Sheepshead Minnow","validation set",33.10321972,3.46467,15.68547519,0]
["LC50","Polixetonium chloride","CCC[N+](C)(C)CC[N+](C)(C)CCO",600,0,"Sheepshead Minnow","validation set",15.49442964,0.5415,0,0.03413]
["LC50","Benfluralin","CCCCN(CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.79,2,"Sheepshead Minnow","validation set",31.68394946,4.08699,-2.932831921,0]
["LC50","Methylene bis(thiocyanate)","N#CSCSC#N",0.606,2,"Sheepshead Minnow","validation set",19.97546668,1.43867,4.435185185,0]
["LC50","Dichlobenil","Clc1cccc(Cl)c1C#N",12.7,0,"Sheepshead Minnow","validation set",25.78588012,2.93129,11.8665192,0]
["LC50","Amitraz","CN(\\C=N\\c1ccc(C)cc1C)\\C=N\\c2ccc(C)cc2C",2.4,1,"Sheepshead Minnow","validation set",23.0799409,3.27447,22.88039875,0]
["LC50","Ethofumesate","CCOC1Oc2ccc(OS(=O)(=O)C)cc2C1(C)C",25,0,"Sheepshead Minnow","validation set",29.00009822,3.07228,7.03945258,0]
["LC50","Fenvalerate","CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3",0.005,2,"Sheepshead Minnow","validation set",40.39633732,6.90588,30.31861424,0]
["LC50","Methyl Parathion","COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]",3.4,1,"Sheepshead Minnow","validation set",32.01049232,2.58239,6.56531781,0]
["LC50","Phosphamidon","CCN(CC)C(=O)\\C(=C(/C)\\OP(=O)(OC)OC)\\Cl",74,0,"Sheepshead Minnow","validation set",35.59568919,1.92268,0.875781561,0]
["LC50","Pentachlorophenol","Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",0.05,2,"Sheepshead Minnow","validation set",51.33921857,5.02979,8.261406036,0.05766]
["LC50","Chlorpyrifos","CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl",0.076,2,"Sheepshead Minnow","validation set",55.60040397,4.79389,7.168587176,0]
["LC50","Carbofuran","CNC(=O)Oc1cccc2CC(C)(C)Oc12",0.386,2,"Sheepshead Minnow","validation set",18.68338741,2.21708,7.323735828,0.03346]
["LC50","Hexachloroethane","ClC(Cl)(Cl)C(Cl)(Cl)Cl",2.4,1,"Sheepshead Minnow","validation set",54.27769945,3.7268,0,0]
["LC50","Dichlorvos","COP(=O)(OC)OC=C(Cl)Cl",7.35,1,"Sheepshead Minnow","validation set",35.17418976,1.62659,2.787612311,0]
["LC50","BUTYLATE","CCSC(=O)N(CC(C)C)CC(C)C",2.7,1,"Sheepshead Minnow","validation set",21.26220238,2.90659,0.527685185,0]
["LC50","Propanil","CCC(=O)Nc1ccc(Cl)c(Cl)c1",4.6,1,"Sheepshead Minnow","validation set",29.56034915,4.17588,10.1857522,0.04252]
["LC50","TRIFLURALIN","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.19,2,"Sheepshead Minnow","validation set",31.68394946,4.08699,-2.90967876,0]
["LC50","Vernolate","CCCSC(=O)N(CCC)CCC",7.4,1,"Sheepshead Minnow","validation set",20.26220238,2.80469,0.551435185,0]
["LC50","Ethyl dipropylthiocarbamate","CCCN(CCC)C(=O)SCC",17,0,"Sheepshead Minnow","validation set",19.26220238,2.41459,0.533518519,0]
["LC50","Molinate","CCSC(=O)N1CCCCCC1",12,0,"Sheepshead Minnow","validation set",19.26220238,2.16859,0.573518519,0]
["LC50","Furfural","O=Cc1occc1",14,0,"Sheepshead Minnow","validation set",8.548938071,1.06049,5.778240741,0]
["LC50","Diquat dibromide","C1C[n+]2ccccc2c3cccc[n+]13",228,0,"Sheepshead Minnow","validation set",14.7199606,3.39118,19.59685185,0]
["LC50","Dicamba","COc1c(Cl)ccc(Cl)c1C(=O)O",180,0,"Sheepshead Minnow","validation set",30.74930692,2.66859,5.841287723,0.04874]
["LC50","Toluene","Cc1ccccc1",13,0,"Sheepshead Minnow","validation set",7,1.71462,11.58333333,0]
["LC50","Diethanolamine","OCCNCCO",540,0,"Sheepshead Minnow","validation set",8.908918372,-1.4394,0,0.20286]
["LC50","2-Butanone","CCC(=O)C",400,0,"Sheepshead Minnow","validation set",5.774469036,1.21929,0.25462963,0]
["LC50","Heptachlor","ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl",0.00368,2,"Sheepshead Minnow","validation set",70.99064935,5.09388,9.654910837,0]
["LC50","Ethoprop","CCCSP(=O)(OCC)SCCC",0.18,2,"Sheepshead Minnow","validation set",32.45485795,3.4374,0,0]
["LC50","CARBOPHENOTHION","CCOP(=S)(OCC)SCSc1ccc(Cl)cc1",0.0028,2,"Sheepshead Minnow","validation set",51.29556089,4.52399,12.80219761,0]
["LC50","O-Ethyl O-(p-nitrophenyl) phenylphosphonothioate","CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])c2ccccc2",0.14,2,"Sheepshead Minnow","validation set",36.23602328,3.93668,18.26360661,0]
["LC50","Hexachlorocyclopentadiene (HCCPD)","ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl",0.045,2,"Sheepshead Minnow","validation set",57.27769945,4.40468,7.84585048,0]
["LC50","Aldicarb","CNC(=O)O\\N=C\\C(C)(C)SC",0.041,2,"Sheepshead Minnow","validation set",20.39665171,1.21748,1.202158184,0.04744]
["LC50","S,S,S-TRIBUTYL PHOSPHOROTRITHIOATE","CCCCSP(=O)(SCCCC)SCCCC",0.44,2,"Sheepshead Minnow","validation set",41.80814195,6.6944,0,0]
["LC50","Flucythrinate","CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3",0.0011,2,"Sheepshead Minnow","validation set",39.46194472,6.85388,25.39998259,0]
["LC50","PHORATE","CCOP(=S)(OCC)SCSCC",0.0013,2,"Sheepshead Minnow","validation set",38.58261099,3.3983,0,0]
["LC50","Resmethrin","CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C",0.011,2,"Sheepshead Minnow","validation set",27.32340711,4.76578,20.1040615,0]
["LC50","Fenpropathrin","CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C",0.0031,2,"Sheepshead Minnow","validation set",28.68338741,5.49488,20.14804811,0]
["LC50","Benomyl","CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12",3.67,1,"Sheepshead Minnow","validation set",24.76332831,3.17567,7.538737927,0.05093]
["LC50","Carbendazim","COC(=O)Nc1nc2ccccc2[nH]1",1.16,1,"Sheepshead Minnow","validation set",16.62887897,1.86257,9.034259732,0.0744]
["LC50","PYRETHRUM","CC1C(OC(=O)C2C(C=C(C)C)C2(C)C)C=C(CC=CC=C)C1=O",0.016,2,"Sheepshead Minnow","validation set",26.32340711,4.35275,14.76684682,0]
["LC50","Terbufos","CCOP(=S)(OCC)SCSC(C)(C)C",0.0016,2,"Sheepshead Minnow","validation set",40.58261099,4.1769,0,0]
["LC50","Thiophanate methyl","COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC",49.5,0,"Sheepshead Minnow","validation set",38.79330342,1.99028,9.387328069,0.0979]
["LC50","Chlorothalonil","Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl",0.032,2,"Sheepshead Minnow","validation set",45.57176023,4.10977,11.33840192,0]
["LC50","Hydramethylnon","CC1(C)CNC(=NN=C(\\C=C\\c2ccc(cc2)C(F)(F)F)\\C=C\\c3ccc(cc3)C(F)(F)F)NC1",0.976,2,"Sheepshead Minnow","validation set",45.45218604,5.23187,15.79490869,0.03442]
["LC50","Folpet","ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O",0.0656,2,"Sheepshead Minnow","validation set",47.17552113,3.22689,8.504560343,0]
["LC50","2,3,5,6-Tetrachlorophenol","Oc1c(Cl)c(Cl)cc(Cl)c1Cl",1.9,1,"Sheepshead Minnow","validation set",42.62626867,4.37639,8.519272977,0.05992]
["LC50","DEHP, Di(2-ethylhexyl)phthalate","CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC",0.17,2,"Sheepshead Minnow","validation set",31.09787614,6.40139,6.468531202,0]
["LC50","Chlordecone","ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl",0.0695,2,"Sheepshead Minnow","validation set",98.90396811,4.85209,0.990691015,0]
["LC50","Mevinphos","COC(=O)C=C(C)OP(=O)(OC)OC",0.81,2,"Sheepshead Minnow","validation set",24.29722801,0.66078,0.614898502,0]
["LC50","Indoxacarb","COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4",0.37,2,"Sheepshead Minnow","validation set",54.72030648,4.61837,8.776534256,0]
["LC50","DICOFOL","OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl",0.37,2,"Sheepshead Minnow","validation set",59.33921857,5.0257,22.43385067,0.02904]
["LC50","Bensulide","CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1",0.56,2,"Sheepshead Minnow","validation set",50.49152936,3.95709,9.241527924,0.02403]
["LC50","Oxyfluorfen","CCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.17,2,"Sheepshead Minnow","validation set",39.67693877,6.03858,7.316085241,0]
["LC50","Pendimethalin","CCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]",0.71,2,"Sheepshead Minnow","validation set",24.17781705,3.49414,1.937225057,0.02921]
["LC50","Diisononyl Phthalate","CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C",0.52,2,"Sheepshead Minnow","validation set",33.09787614,7.18159,6.44306394,0]
["LC50","Di-n-butylphtalate","CCCCOC(=O)c1ccccc1C(=O)OCCCC",0.6,2,"Sheepshead Minnow","validation set",23.09787614,3.56879,6.186673805,0]
["LC50","4,4'-Sulfinylbis(2-aminobutanoic acid)","NC(CCS(=O)CCC(N)C(=O)O)C(=O)O",3.5,1,"Sheepshead Minnow","validation set",26.72005882,-0.56131,-2.215980201,0.19261]
["LC50","Fipronil","Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F",0.13,2,"Sheepshead Minnow","validation set",58.78030793,5.29938,0.901670481,0.05794]
["LC50","Fenthion","COP(=S)(OC)Oc1ccc(SC)c(C)c1",1.2,1,"Sheepshead Minnow","validation set",36.22932698,2.99181,10.30397574,0]
["LC50","NALED","COP(=O)(OC)OC(Br)C(Cl)(Cl)Br",1.2,1,"Sheepshead Minnow","validation set",123.6903713,2.6712,0,0]
["LC50","Hexachlorobutadiene","ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl",0.557,2,"Sheepshead Minnow","validation set",56.27769945,4.60978,7.605198903,0]
["LC50","Quaternary ammonium compounds, benzyl-C12-16-alkyldimethyl, chlorides","CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1",0.86,2,"Sheepshead Minnow","validation set",24.3599803,6.6246,12.37385254,0]
["LC50","ACENAPHTHENE","C1Cc2cccc3cccc1c23",2.2,1,"Sheepshead Minnow","validation set",12,2.9384,19.20101852,0]
["LC50","Linuron","CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1",0.89,2,"Sheepshead Minnow","validation set",32.69479849,3.21658,9.455060775,0.04044]
["LC50","Thiobencarb","CCN(CC)C(=O)SCc1ccc(Cl)cc1",0.658,2,"Sheepshead Minnow","validation set",30.97515228,3.12859,12.08578443,0]
["LC50","Endothal-dipotassium","[O-]C(=O)C1C2CCC(O2)C1C(=O)[O-]",340,0,"Sheepshead Minnow","validation set",16.87234518,-3.52271,-2.691851852,0]
["LC50","Isofenphos","CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C",1.7,1,"Sheepshead Minnow","validation set",37.23602328,3.16679,7.934151716,0.02437]
["LC50","Iprodione","CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2",7.7,1,"Sheepshead Minnow","validation set",39.82924783,3.00508,7.253755686,0.02873]
["LC50","Glyphosate","OC(=O)CNCP(=O)(O)O",180.2,0,"Sheepshead Minnow","validation set",19.88273928,-1.61671,-1.125200617,0.22952]
["LC50","Metribuzin","CSC1=NN=C(C(=O)N1N)C(C)(C)C",85,0,"Sheepshead Minnow","validation set",22.34214328,0.95498,0.94337963,0.07351]
["LC50","Disulfoton","CCOP(=S)(OCC)SCCSCC",1,2,"Sheepshead Minnow","validation set",39.58261099,3.4408,0,0]
["LC50","Metolachlor","CCc1cccc(C)c1N(C(C)COC)C(=O)CCl",7.9,1,"Sheepshead Minnow","validation set",28.62186828,3.69941,9.934618108,0]
["LC50","Fluridone","CN1C=C(C(=O)C(=C1)c2cccc(c2)C(F)(F)F)c3ccccc3",10.7,0,"Sheepshead Minnow","validation set",29.64058175,4.12927,17.71571244,0]
["LC50","Piperonylbutoxide","CCCCOCCOCCOCc1cc2OCOc2cc1CCC",3.94,1,"Sheepshead Minnow","validation set",27.87234518,3.87899,8.211357783,0]
["LC50","Alachlor","CCc1cccc(CC)c1N(COC)C(=O)CCl",3.9,1,"Sheepshead Minnow","validation set",27.62186828,3.74808,9.943458102,0]
["LC50","Phosmet","COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O",0.17,2,"Sheepshead Minnow","validation set",40.36377632,2.12959,7.813852429,0]
["LC50","Dicrotophos","COP(=O)(OC)OC(=CC(=O)N(C)C)C",83.8,0,"Sheepshead Minnow","validation set",24.88273928,0.57598,1.199944798,0]
["LC50","3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloro-2-pyridinyl)-1H-pyrazole-5-carboxamide","CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c2cc(Br)nn2c3ncccc3Cl",12,0,"Sheepshead Minnow","validation set",90.03283018,4.97439,17.02444014,0.0385]
["LC50","Oxamyl","CNC(=O)O\\N=C(/SC)\\C(=O)N(C)C",2.6,1,"Sheepshead Minnow","validation set",23.53110105,-0.14522,-0.410619069,0.0446]
["LC50","4-Nitrophenol","Oc1ccc(cc1)[N+](=O)[O-]",25.3,0,"Sheepshead Minnow","validation set",12.68338741,1.72129,5.05962963,0.06091]
["LC50","Trinexapac-ethyl","CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1",180,0,"Sheepshead Minnow","validation set",21.87234518,1.47988,-1.544513705,0.03226]
["LC50","Chlorsulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1",980,0,"Sheepshead Minnow","validation set",41.73848059,2.64908,7.008160283,0.05294]
["LC50","Prodiamine","CCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.45,2,"Sheepshead Minnow","validation set",33.04392976,4.83219,-4.998747166,0.05644]
["LC50","Fosamine ammonium","CCOP(=O)([O-])C(=O)N",128,0,"Sheepshead Minnow","validation set",18.10827024,-1.72701,-1.303070988,0.13872]
["LC50","Bensulfuron-methyl","COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",123,0,"Sheepshead Minnow","validation set",40.98895749,1.57278,6.1943025,0.04389]
["LC50","Amitrole","Nc1nc[nH]n1",1000,0,"Sheepshead Minnow","validation set",7.439921205,-0.68981,1.712962963,0.22222]
["LC50","Ethylbenzene","CCc1ccccc1",280,0,"Sheepshead Minnow","validation set",8,2.249,11.86490741,0]
["LC50","Imazethapyr","CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",112,0,"Sheepshead Minnow","validation set",24.40334801,1.60169,3.196448491,0.04928]
["LC50","Pronamide","CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C",7.69,1,"Sheepshead Minnow","validation set",32.56034915,3.18298,17.20222113,0.03286]
["LC50","Pyrithiobac-sodium","COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)[O-])n1",145,0,"Sheepshead Minnow","validation set",38.65853969,1.46857,9.560649686,0]
["LC50","Cypermethrin","CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.00073,2,"Sheepshead Minnow","validation set",46.10928722,6.33007,24.08538787,0]
["LC50","Fluvalinate","CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.011,2,"Sheepshead Minnow","validation set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Bifenthrin","Cc1c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)cccc1c3ccccc3",0.0175,2,"Sheepshead Minnow","validation set",42.7680204,6.251,20.15104098,0]
["LC50","flubendiamide","Cc1cc(ccc1NC(=O)c2cccc(I)c2C(=O)NC(C)(C)CS(=O)(=O)C)C(F)(C(F)(F)F)C(F)(F)F",0.0298,2,"Sheepshead Minnow","validation set",169.0985613,6.77681,2.444259101,0.03538]
["LC50","Fonofos","CCOP(=S)(CC)Sc1ccccc1",0.016,2,"Sheepshead Minnow","validation set",32.68038891,3.86668,12.90114671,0]
["LC50","Isazophos-methyl","COP(=S)(OC)Oc1nc(Cl)n(n1)C(C)C",0.00602,2,"Sheepshead Minnow","validation set",38.89446476,2.88948,1.448635641,0]
["LC50","Fluazinam","[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F",0.12,2,"Sheepshead Minnow","validation set",57.975962,6.18378,-5.632472798,0.02796]
["LC50","Quinoxyfen","Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1",0.168,2,"Sheepshead Minnow","validation set",38.06239329,6.04007,20.01292338,0]
["LC50","Fluoxastrobin","CO\\N=C(\\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F",1.374,1,"Sheepshead Minnow","validation set",46.52726043,5.63236,16.51435876,0]
["LC50","2,4-DNP","Oc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]",1.5,1,"Sheepshead Minnow","validation set",17.59230578,1.85908,0.919259259,0.05403]
["LC50","N-{2-[1,1'-Bi(cyclopropyl)-2-yl]phenyl}-3-(difluoromethyl)-1-methyl-1H-pyrazole-4-carboxamide","Cn1cc(C(=O)Nc2ccccc2C3CC3C4CC4)c(n1)C(F)F",4.2,1,"Sheepshead Minnow","validation set",28.85849822,4.81078,9.773678351,0.02299]
["LC50","Triflumizole","CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n2ccnc2",1.4,1,"Sheepshead Minnow","validation set",37.07349226,3.79089,9.151549484,0]
["LC50","Isoxaben","CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1",0.87,2,"Sheepshead Minnow","validation set",27.81783674,4.99547,8.864707312,0.02244]
["LC50","Fluopicolide","FC(F)(F)c1cnc(CNC(=O)c2c(Cl)cccc2Cl)c(Cl)c1",0.41,2,"Sheepshead Minnow","validation set",52.13941178,4.73829,10.84220964,0.02929]
["LC50","Sodium dedecyl sulfate","CCCCCCCCCCCCOS(=O)(=O)[O-]",4.1,1,"Sheepshead Minnow","validation set",26.22562918,3.6979,0,0]
["LC50","Flutolanil","CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1",6.1,1,"Sheepshead Minnow","validation set",29.41505079,5.02699,9.866082808,0.02623]
["LC50","[3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate","CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C",1.96,1,"Sheepshead Minnow","validation set",31.23232548,2.55443,8.537270432,0.01989]
["LC50","Fenoxycarb","CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1",1.1,1,"Sheepshead Minnow","validation set",25.45785644,4.20337,18.68743743,0.02424]
["LC50","Diuron","CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1",6.7,1,"Sheepshead Minnow","validation set",30.92032945,3.28498,9.889138917,0.04066]
["LC50","DIMETHOATE","CNC(=O)CSP(=S)(OC)OC",111,0,"Sheepshead Minnow","validation set",32.58930729,0.88739,0.177111626,0.05021]
["LC50","Bromuconazole","Clc1ccc(c(Cl)c1)C2(Cn3cncn3)CC(Br)CO2",5.5,1,"Sheepshead Minnow","validation set",80.53840055,3.72829,14.84312214,0]
["LC50","Prothioconazole","OC(CN1NC=NC1=S)(Cc2ccccc2Cl)C3(Cl)CC3",10.3,0,"Sheepshead Minnow","validation set",44.40806279,2.5184,14.22767337,0.04971]
["LC50","Dimethomorph","COc1ccc(cc1OC)\\C(=C\\C(=O)N2CCOCC2)\\c3ccc(Cl)cc3",11.3,0,"Sheepshead Minnow","validation set",38.17080635,3.69888,21.25997692,0]
["LC50","Pyrimethanil","Cc1cc(C)nc(Nc2ccccc2)n1",2.8,1,"Sheepshead Minnow","validation set",16.0799409,3.79613,15.46288738,0.03]
["LC50","N-{2-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]ethyl}-2-(trifluoromethyl)benzamide","FC(F)(F)c1cnc(CCNC(=O)c2ccccc2C(F)(F)F)c(Cl)c1",0.98,2,"Sheepshead Minnow","validation set",44.21964438,4.086,3.627340972,0.02755]
["LC50","Diethyl Phthalate","CCOC(=O)c1ccccc1C(=O)OCC",29,0,"Sheepshead Minnow","validation set",19.09787614,2.00839,5.903932351,0]
["LC50","MCPA-sodium","Cc1cc(Cl)ccc1OCC(=O)[O-]",452,0,"Sheepshead Minnow","validation set",23.03635701,1.28611,7.431670411,0]
["LC50","Methamidophos","COP(=O)(N)SC",5.63,1,"Sheepshead Minnow","validation set",20.68708521,-0.2792,0,0.15238]
["LC50","Cymoxanil","CCNC(=O)NC(=O)\\C(=N\\OC)\\C#N",47.5,0,"Sheepshead Minnow","validation set",17.76332831,-0.57571,-0.61811626,0.08482]
["LC50","Dinotefuran","CN\\C(=N\\[N+](=O)[O-])\\NCC1CCOC1",109,0,"Sheepshead Minnow","validation set",17.76332831,-0.19951,0.182314815,0.08482]
["LC50","imazosulfuron","COC1CC(NC(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)N1)OC",94,0,"Sheepshead Minnow","validation set",46.87292993,0.30417,7.230002494,0.08595]
["LC50","Fluroxypyr-meptyl","CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl",0.087,2,"Sheepshead Minnow","validation set",42.97131166,5.12528,0.69740883,0.05143]
["LC50","Bromacil","CCC(C)N1C(=O)NC(=C(Br)C1=O)C",162.8,0,"Sheepshead Minnow","validation set",59.52698946,1.48728,1.254488431,0.0381]
["LC50","Simazine","CCNc1nc(Cl)nc(NCC)n1",4.3,1,"Sheepshead Minnow","validation set",22.51285141,2.19898,2.23037037,0.08088]
["LC50","Acrolein","C=CC=O",0.43,2,"Sheepshead Minnow","validation set",4.774469036,0.53138,4.944444444,0]
["LC50","3-Iodo-2-propynyl butylcarbamate","CCCCNC(=O)OCC#CI",0.418,2,"Sheepshead Minnow","validation set",124.547581,1.58618,5.267896573,0.04161]
["LC50","Didecyl dimethyl ammonium chloride","CCCCCCCCCC[N+](C)(C)CCCCCCCCCC",0.96,2,"Sheepshead Minnow","validation set",23.3599803,7.3442,0,0]
["LC50","Bronopol","OCC(Br)(CO)[N+](=O)[O-]",59,0,"Sheepshead Minnow","validation set",55.71594723,-0.8021,0,0.14411]
["LC50","Ethalfluralin","CCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]",0.24,2,"Sheepshead Minnow","validation set",31.68394946,3.78918,0.956793391,0]
["LC50","Bromoxynil octanoate","CCCCCCCC(=O)Oc1c(Br)cc(cc1Br)C#N",0.17,2,"Sheepshead Minnow","validation set",108.4251,5.41539,9.619322198,0]
["LC50","Chlorobenzene","Clc1ccccc1",10,1,"Sheepshead Minnow","validation set",14.71294991,2.34,12.00028121,0]
["LC50","Propargite","CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1",0.06,2,"Sheepshead Minnow","validation set",33.22562918,4.59828,17.74299471,0]
["LC50","Prometryn","CSc1nc(NC(C)C)nc(NC(C)C)n1",5.1,1,"Sheepshead Minnow","validation set",23.92765454,3.44967,2.413240741,0.06019]
["LC50","Methidathion","COC1=NN(CSP(=S)(OC)OC)C(=O)S1",0.0078,2,"Sheepshead Minnow","validation set",43.85150966,1.78428,0.993097828,0]
["LC50","1,3-Dichloropropene","ClC\\C=C\\Cl",0.87,2,"Sheepshead Minnow","validation set",20.42589982,1.90389,4.530435528,0]
["LC50","Ametryn","CCNc1nc(NC(C)C)nc(SC)n1",5.8,1,"Sheepshead Minnow","validation set",22.92765454,3.06117,2.420740741,0.06484]
["LC50","Styrene","C=Cc1ccccc1",9.1,1,"Sheepshead Minnow","validation set",8,2.14689,16.66666667,0]
["LC50","Endothall","OC(=O)C1C2CCC(O2)C1C(=O)O",110,0,"Sheepshead Minnow","validation set",16.87234518,0.18309,-2.111851852,0.09265]
["LC50","2,4,5-TRICHLOROPHENOL","Oc1cc(Cl)c(Cl)cc1Cl",1.7,1,"Sheepshead Minnow","validation set",33.91331876,3.72299,8.750473251,0.06203]
["LC50","DIBENZOFURAN","o1c2ccccc2c3ccccc13",1.8,1,"Sheepshead Minnow","validation set",13.77446904,3.51209,20.51425926,0]
["LC50","Sodium dimethyldithiocarbamate","CN(C)C(=S)[S-]",59,0,"Sheepshead Minnow","validation set",18.61548638,0.3798,1.694444444,0]
["LC50","1,2-Dichlorobenzene","Clc1ccccc1Cl",9.7,1,"Sheepshead Minnow","validation set",23.42589982,2.9934,11.92648834,0]
["LC50","4-Chlorophenol","Oc1ccc(Cl)cc1",5.4,1,"Sheepshead Minnow","validation set",16.48741894,2.41619,9.008058985,0.06462]
["LC50","Prometon","COc1nc(NC(C)C)nc(NC(C)C)n1",47.3,0,"Sheepshead Minnow","validation set",18.57437054,2.33118,1.343796296,0.06366]
["LC50","Fluometuron","CN(C)C(=O)Nc1cccc(c1)C(F)(F)F",48,0,"Sheepshead Minnow","validation set",22.00056206,2.65588,3.341830121,0.04158]
["LC50","Fenoxaprop ethyl","CCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1",1,2,"Sheepshead Minnow","validation set",36.94527539,6.24456,16.46312513,0]
["LC50","2-Methyl-4-chlorophenoxyacetic acid","Cc1cc(Cl)ccc1OCC(=O)O",1.92,1,"Sheepshead Minnow","validation set",23.03635701,2.62081,7.833667293,0.04498]
["LC50","4-Nonylphenol","CCCCCCCCCc1ccc(O)cc1",0.46,2,"Sheepshead Minnow","validation set",16.77446904,5.05589,9.292683082,0.02635]
["LC50","Cybutryne","CSc1nc(NC2CC2)nc(NC(C)(C)C)n1",3.5,1,"Sheepshead Minnow","validation set",24.92765454,3.59377,2.50787037,0.05614]
["LC50","Terbutryn","CCNc1nc(NC(C)(C)C)nc(SC)n1",1.5,1,"Sheepshead Minnow","validation set",23.92765454,3.45127,2.397314815,0.06019]
["LC50","Bifenox","COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]",0.37,2,"Sheepshead Minnow","validation set",41.65822529,4.80868,12.39672463,0]
["LC50","Tefluthrin","Cc1c(F)c(F)c(COC(=O)C2C(\\C=C(/Cl)\\C(F)(F)F)C2(C)C)c(F)c1F",0.00013,2,"Sheepshead Minnow","validation set",46.77619695,5.092,-9.207809575,0]
["LC50","Deltamethrin","CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00036,2,"Sheepshead Minnow","validation set",117.199569,6.64227,24.35837101,0]
["LC50","tau-Fluvalinate","CC(C)[C@@H](Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2",0.0017,2,"Sheepshead Minnow","validation set",50.26245003,7.88057,22.27709695,0.01677]
["LC50","Chlorethoxyfos","CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl",0.0018,2,"Sheepshead Minnow","validation set",59.95337358,3.9062,0,0]
["LC50","Novaluron","FC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl",0.002,2,"Sheepshead Minnow","validation set",55.54713976,5.58178,-1.494098555,0.04828]
["LC50","Tralomethrin","CC1(C)[C@@H]([C@@H](Br)C(Br)(Br)Br)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2",0.00248,2,"Sheepshead Minnow","validation set",205.7157506,7.68688,20.83386226,0]
["LC50","Fenpyroximate","Cc1nn(C)c(Oc2ccccc2)c1\\C=N\\OCc3ccc(cc3)C(=O)OC(C)(C)C",0.0034,2,"Sheepshead Minnow","validation set",35.17781705,5.48569,21.98912542,0]
["LC50","Cyfluthrin","CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)O[C@H](C#N)c2ccc(F)c(Oc3ccccc3)c2",0.00405,2,"Sheepshead Minnow","validation set",48.61133136,6.46917,18.46855561,0]
["LC50","Fentrifanil","[O-][N+](=O)c1cc(c(Nc2cc(ccc2Cl)C(F)(F)F)c(c1)C(F)(F)F)[N+](=O)[O-]",0.009,2,"Sheepshead Minnow","validation set",48.90303179,6.19009,-4.044706996,0.02813]
["LC50","Etofenprox","CCOc1ccc(cc1)C(C)(C)COCc2cccc(Oc3ccccc3)c2",0.0165,2,"Sheepshead Minnow","validation set",30.32340711,6.53329,30.97333411,0]
["LC50","Pyridaben","CC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C",0.0172,2,"Sheepshead Minnow","validation set",39.33513258,5.11478,16.33382685,0]
["LC50","Fenamiphos","CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1",0.0175,2,"Sheepshead Minnow","validation set",33.46155425,2.60471,9.397968378,0.02728]
["LC50","4,5-Dichloro-2-octyl-3(2H)-isothiazolone","CCCCCCCCN1SC(=C(Cl)C1=O)Cl",0.0205,2,"Sheepshead Minnow","validation set",38.68810219,3.51528,3.454189039,0]
["LC50","Prallethrin","CC(=C[C@H]1[C@H](C(=O)O[C@@H]2CC(=O)C(=C2C)CC#C)C1(C)C)C",0.026,2,"Sheepshead Minnow","validation set",24.32340711,3.61506,12.37435339,0]
["LC50","Milbemectin","CCC1O[C@]2(CCC1C)C[C@@H]3C[C@@H](CC=C(C)CC(C)C=CC=C4CO[C@@H]5[C@H](O)C(=C[C@@H](C(=O)O3)[C@]45O)C)O2",0.028,2,"Sheepshead Minnow","validation set",44.42128325,4.86295,11.74150732,0.02622]
["LC50","Lactofen","CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",0.032,2,"Sheepshead Minnow","validation set",49.00034588,5.15478,2.729592985,0]
["LC50","Spirodiclofen","CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3cc(Cl)cc(Cl)c3",0.0352,2,"Sheepshead Minnow","validation set",45.52377596,5.99478,10.04784695,0]
["LC50","Tebupirimfos","CCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C",0.036,2,"Sheepshead Minnow","validation set",34.82153455,3.91469,4.950794919,0]
["LC50","Bufencarb","CCC(CC)c1cccc(OC(=O)NC)c1",0.046,2,"Sheepshead Minnow","validation set",17.90891837,3.40718,9.130347695,0.03064]
["LC50","Spiromesifen","Cc1cc(C)c(C2=C(OC(=O)C(C)(C)C)C3(CCCC3)OC2=O)c(C)c1",0.0463,2,"Sheepshead Minnow","validation set",29.09787614,4.04655,8.199115463,0]
["LC50","Famoxadone","CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3",0.0494,2,"Sheepshead Minnow","validation set",31.81783674,4.85767,26.52727054,0.01856]
["LC50","Pyraflufen-ethyl","CCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl",0.056,2,"Sheepshead Minnow","validation set",49.74986898,5.26457,3.373515629,0]
["LC50","beta-Bromo-beta-nitrostyrene","[O-][N+](=O)\\C(=C\\c1ccccc1)\\Br",0.057,2,"Sheepshead Minnow","validation set",57.16700916,2.33289,12.31018912,0]
["LC50","Chlorfenapyr","CCOCn1c(c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F",0.0602,2,"Sheepshead Minnow","validation set",79.97160275,5.34939,11.03725393,0]
["LC50","Pyraclostrobin","CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3",0.0769,2,"Sheepshead Minnow","validation set",38.89076695,5.00937,22.72003548,0]
["LC50","Trifloxystrobin","CON=C(C(=O)OC)c1ccccc1CON=C(C)c2cccc(c2)C(F)(F)F",0.078,2,"Sheepshead Minnow","validation set",37.32396916,3.87268,11.57556931,0]
["LC50","Oxythioquinox (Chinomethionat)","Cc1ccc2nc3SC(=O)Sc3nc2c1",0.129,2,"Sheepshead Minnow","validation set",28.74993571,2.24699,12.27153376,0]
["LC50","4-Nonylphenol, branched","CC(C)CCCCCCc1ccc(O)cc1",0.142,2,"Sheepshead Minnow","validation set",16.77446904,4.91179,9.275079373,0.02635]
["LC50","Octhilinone","CCCCCCCCN1SC=CC1=O",0.16,2,"Sheepshead Minnow","validation set",21.26220238,2.38228,4.216899802,0]
["LC50","Fluthiacet-methyl","COC(=O)CSc1cc(\\N=C\\2/SC(=O)N3CCCCN23)c(F)cc1Cl",0.16,2,"Sheepshead Minnow","validation set",49.87384813,3.47597,6.552682026,0]
["LC50","Etoxazole","CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C",0.16,2,"Sheepshead Minnow","validation set",30.91300665,5.05459,10.85303586,0]
["LC50","Cyazofamid","CN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N",0.167,2,"Sheepshead Minnow","validation set",37.82956222,1.82431,12.59816636,0]
["LC50","Butralin","CCC(C)Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]",0.18,2,"Sheepshead Minnow","validation set",25.17781705,4.29079,2.862871788,0.02742]
["LC50","Diundecyl phthalate","CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC",0.22,2,"Sheepshead Minnow","validation set",37.09787614,9.03019,6.538708159,0]
["LC50","Hexythiazox","C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3",0.24,2,"Sheepshead Minnow","validation set",39.10960162,4.23759,11.3649233,0.02262]
["LC50","Metaflumizone","FC(F)(F)Oc1ccc(NC(=O)N\\N=C(/Cc2ccc(cc2)C#N)\\c3cccc(c3)C(F)(F)F)cc1",0.257,2,"Sheepshead Minnow","validation set",48.00112411,6.56938,15.96978314,0.03541]
["LC50","Pyriproxyfen","CC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3",0.32,2,"Sheepshead Minnow","validation set",26.68338741,6.12697,27.41599576,0]
["LC50","1,2,4,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)cc1Cl",0.33,2,"Sheepshead Minnow","validation set",40.85179963,4.3002,11.71631001,0]
["LC50","5-Chloro-2-methyl-3(2H)-isothiazolone","CN1SC(=CC1=O)Cl",0.36,2,"Sheepshead Minnow","validation set",22.97515228,0.21808,3.62388546,0]
["LC50","Bis(trichloromethyl)sulfone","ClC(Cl)(Cl)S(=O)(=O)C(Cl)(Cl)Cl",0.4,2,"Sheepshead Minnow","validation set",64.95439056,4.1374,0,0]
["LC50","Bifenazate","COc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2",0.416,2,"Sheepshead Minnow","validation set",25.04336771,4.07018,18.52445901,0.04508]
["LC50","Butyl ether","CCCCOCCCC",0.43,2,"Sheepshead Minnow","validation set",9.774469036,2.6032,0,0]
["LC50","Di-isodecyl phthalate (DIDP)","CC(C)(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)(C)C",0.47,2,"Sheepshead Minnow","validation set",35.09787614,7.96179,6.433250745,0]
["LC50","PHENANTHRENE","c1ccc2c(c1)ccc3ccccc23",0.478,2,"Sheepshead Minnow","validation set",14,3.993,26.66666667,0]
["LC50","Diisooctyl phthalate","CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C",0.48,2,"Sheepshead Minnow","validation set",31.09787614,6.40139,6.398598346,0]
["LC50","Buprofezin","CC(C)N1\\C(=N\\C(C)(C)C)\\SCN(C1=O)c2ccccc2",0.5,2,"Sheepshead Minnow","validation set",28.98216298,4.30728,12.14703418,0]
["LC50","Ditridecyl phthalate","CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC",0.65,2,"Sheepshead Minnow","validation set",41.09787614,10.59059,6.58341439,0]
["LC50","metrafenone","COc1cc(C)c(C(=O)c2c(C)c(Br)ccc2OC)c(OC)c1OC",0.65,2,"Sheepshead Minnow","validation set",72.13043597,3.79364,11.45644149,0]
["LC50","Azoxystrobin","CO\\C=C(\\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2",0.671,2,"Sheepshead Minnow","validation set",34.95228608,5.38345,21.28451553,0]
["LC50","1-Chloronaphthalene","Clc1cccc2ccccc12",0.69,2,"Sheepshead Minnow","validation set",18.71294991,3.4932,19.38716049,0]
["LC50","Tebufenozide","CCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C",0.72,2,"Sheepshead Minnow","validation set",28.26889867,3.85913,16.93964666,0.01814]
["LC50","Zoxamide","CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl",0.86,2,"Sheepshead Minnow","validation set",45.0477681,3.69621,8.701422068,0.02855]
["LC50","Ethyl-4,4'-dichlorobenzilate","CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2",0.88,2,"Sheepshead Minnow","validation set",38.74930692,3.45249,17.9648178,0.02613]
["LC50","Difenoconazole","CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl",0.89,2,"Sheepshead Minnow","validation set",45.82924783,5.23038,22.93729364,0]
["LC50","N-[(1R,2S)-2,6-Dimethyl-2,3-dihydro-1H-inden-1-yl]-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine","CC(F)c1nc(N)nc(NC2C(C)Cc3ccc(C)cc23)n1",0.96,2,"Sheepshead Minnow","validation set",25.30194565,3.04061,10.69288661,0.06499]
["LC50","Kresoxim-methyl","CON=C(C(=O)OC)c1ccccc1COc2ccccc2C",1.173,1,"Sheepshead Minnow","validation set",26.45785644,3.26701,17.94267792,0]
["LC50","Fludioxonil","FC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N",1.2,1,"Sheepshead Minnow","validation set",23.27298695,2.50759,10.69031226,0.03439]
["LC50","Cyprodinil","Cc1cc(nc(Nc2ccccc2)n1)C3CC3",1.25,1,"Sheepshead Minnow","validation set",18.0799409,4.5908,16.06070242,0.02614]
["LC50","1,2-Benzenedicarboxylic acid, butyl 2-ethylhexyl ester","CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC",1.36,1,"Sheepshead Minnow","validation set",27.09787614,4.98509,6.327602504,0]
["LC50","Quizalofop-ethyl","CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1",1.4,1,"Sheepshead Minnow","validation set",37.53078665,6.04656,18.7980943,0]
["LC50","Pentachloronitrobenzene","[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl",1.5,1,"Sheepshead Minnow","validation set",54.47366791,5.28269,7.142146776,0]
["LC50","NSC520046","CN1Sc2ccccc2C1=O",1.5,1,"Sheepshead Minnow","validation set",18.26220238,0.61889,10.50746914,0]
["LC50","Oxadiazon","CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl",1.5,1,"Sheepshead Minnow","validation set",40.46926752,5.22188,8.098924455,0]
["LC50","Acibenzolar-S-methyl","CSC(=O)c1cccc2nnsc12",1.7,1,"Sheepshead Minnow","validation set",26.74993571,2.16289,9.470992798,0]
["LC50","2,2-Dibromo-3-nitrilopropionamide","NC(=O)C(Br)(Br)C#N",1.71,1,"Sheepshead Minnow","validation set",96.01061122,0.54759,1.59850823,0.1225]
["LC50","Fenbuconazole","Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1",1.8,1,"Sheepshead Minnow","validation set",33.15287111,4.09209,28.20750213,0]
["LC50","Bicyclo[2.2.1]heptane, 2,2-dimethyl-3-methylene-","CC1(C)C2CCC(C2)C1=C",1.9,1,"Sheepshead Minnow","validation set",10,2.92489,5.72087963,0]
["LC50","Fluoxetine hydrochloride","CNCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2",1.976,1,"Sheepshead Minnow","validation set",27.64058175,3.7528,15.18473595,0.0263]
["LC50","Acetochlor","CCOCN(C(=O)CCl)c1c(C)cccc1CC",2.1,1,"Sheepshead Minnow","validation set",27.62186828,3.65851,9.749184435,0]
["LC50","Dithiopyr","CSC(=O)c1c(CC(C)C)c(C(=O)SC)c(nc1C(F)F)C(F)(F)F",2.16,1,"Sheepshead Minnow","validation set",46.67464514,5.0437,-5.058615993,0]
["LC50","2,3-Dinitrotoluene","Cc1cccc(c1[N+](=O)[O-])[N+](=O)[O-]",2.3,1,"Sheepshead Minnow","validation set",16.81783674,1.86562,3.382592593,0]
["LC50","Diphenyl oxide","O(c1ccccc1)c2ccccc2",2.4,1,"Sheepshead Minnow","validation set",13.77446904,3.97969,21.255,0]
["LC50","Fenamidone","CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3",2.5,1,"Sheepshead Minnow","validation set",29.98216298,3.78288,22.36002424,0.02181]
["LC50","Flufenpyr-ethyl","CCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl",2.7,1,"Sheepshead Minnow","validation set",44.53896321,4.82016,-1.453782357,0]
["LC50","Methoxyfenozide","COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C",2.8,1,"Sheepshead Minnow","validation set",30.04336771,3.38806,14.72819147,0.01839]
["LC50","Thiazopyr","COC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F",2.9,1,"Sheepshead Minnow","validation set",41.90687241,4.3173,-4.17597301,0]
["LC50","Oryzalin","CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]",3.04,1,"Sheepshead Minnow","validation set",35.21448846,2.00869,-0.256324851,0.05449]
["LC50","Flufenacet","CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2",3.38,1,"Sheepshead Minnow","validation set",38.76480857,4.89697,4.028595124,0]
["LC50","Tetraconazole","FC(F)C(F)(F)OCC(Cn1cncn1)c2ccc(Cl)cc2Cl",3.4,1,"Sheepshead Minnow","validation set",46.28848631,4.2432,11.77714346,0]
["LC50","Vinclozolin","CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C",3.5,1,"Sheepshead Minnow","validation set",36.10928722,3.47257,12.7898304,0]
["LC50","Sethoxydim","CCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O",3.5,1,"Sheepshead Minnow","validation set",30.81114045,4.66198,1.316727713,0.02325]
["LC50","1,2,3,5-Tetrachlorobenzene","Clc1cc(Cl)c(Cl)c(Cl)c1",3.7,1,"Sheepshead Minnow","validation set",40.85179963,4.3002,11.70131001,0]
["LC50","2,4-dichloro-6-methylphenol","Cc1cc(Cl)cc(Cl)c1O",3.7,1,"Sheepshead Minnow","validation set",26.20036885,3.15232,8.318525377,0.0558]
["LC50","Boscalid","Clc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl",3.86,1,"Sheepshead Minnow","validation set",39.92032945,5.92458,27.60746048,0.02199]
["LC50","Terrazole","CCOc1nc(ns1)C(Cl)(Cl)Cl",4,1,"Sheepshead Minnow","validation set",42.7610324,2.33989,2.250882202,0]
["LC50","MCPA-2-ethylhexyl","CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C",4.1,1,"Sheepshead Minnow","validation set",31.03635701,5.29581,9.024191191,0]
["LC50","2-(4-Chlorophenyl)-N-{2-[3-methoxy-4-(2-propyn-1-yloxy)phenyl]ethyl}-2-(2-propyn-1-yloxy)acetamide","COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C",4.5,1,"Sheepshead Minnow","validation set",40.17080635,3.46237,32.80994046,0.01811]
["LC50","Biphenyl","c1ccc(cc1)c2ccccc2",4.6,1,"Sheepshead Minnow","validation set",12,3.402,23.33333333,0]
["LC50","Butafenacil","CN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C",4.6,1,"Sheepshead Minnow","validation set",49.58585714,3.66997,3.850676216,0]
["LC50","Myclobutanil","CCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2",4.7,1,"Sheepshead Minnow","validation set",29.15287111,3.64949,16.68408429,0]
["LC50","Flumioxazin","Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O",4.7,1,"Sheepshead Minnow","validation set",31.31988088,2.69486,9.073335907,0]
["LC50","Methyl disulfide","CSSC",5.6,1,"Sheepshead Minnow","validation set",16.25550608,1.6274,0,0]
["LC50","Hexaconazole","CCCCC(O)(Cn1cncn1)c2ccc(Cl)cc2Cl",5.6,1,"Sheepshead Minnow","validation set",37.28030976,3.3218,13.57515332,0.027]
["LC50","Triticonazole","CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3",5.7,1,"Sheepshead Minnow","validation set",31.56735985,3.38349,17.61882432,0.02263]
["LC50","Triazamate","CCOC(=O)CSc1nc(nn1C(=O)N(C)C)C(C)(C)C",5.8,1,"Sheepshead Minnow","validation set",30.89108135,1.83267,0.887943279,0]
["LC50","Tebuconazole","CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn2cncn2",5.9,1,"Sheepshead Minnow","validation set",30.56735985,3.3415,14.58749998,0.02392]
["LC50","Isoxaflutole","CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F",6.4,1,"Sheepshead Minnow","validation set",38.0917419,3.91339,1.282579942,0]
["LC50","Tepraloxydim","CCC(=NOC\\C=C\\Cl)C1=C(O)CC(CC1=O)C2CCOCC2",6.8,1,"Sheepshead Minnow","validation set",34.17080635,3.82557,5.071356528,0.02419]
["LC50","Bromoform","BrC(Br)Br",7.1,1,"Sheepshead Minnow","validation set",133.7742724,2.4547,0,0]
["LC50","Dimethenamid","COCC(C)N(C(=O)CCl)c1c(C)csc1C",7.2,1,"Sheepshead Minnow","validation set",32.74962132,2.73883,6.714171811,0]
["LC50","1,3-Dichlorobenzene","Clc1cccc(Cl)c1",7.8,1,"Sheepshead Minnow","validation set",23.42589982,2.9934,11.95889575,0]
["LC50","Fluazifop butyl","CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1",8.04,1,"Sheepshead Minnow","validation set",34.96398886,5.89767,8.555970639,0]
["LC50","1,2-Dibromo-2,4-dicyanobutane","BrCC(Br)(CCC#N)C#N",8.3,1,"Sheepshead Minnow","validation set",97.23614219,2.40857,4.478451646,0]
["LC50","Halofenozide","CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c2ccccc2",8.8,1,"Sheepshead Minnow","validation set",32.98184858,3.89409,18.22730079,0.02214]
["LC50","Norflurazon","CNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F",9.58,1,"Sheepshead Minnow","validation set",34.07349226,3.05367,6.067030839,0.03332]
["LC50","Tetrachloroethylene","ClC(=C(Cl)Cl)Cl",9.8,1,"Sheepshead Minnow","validation set",36.85179963,2.99439,3.796982167,0]
["LC50","Thiabendazole","c1ccc2[nH]c(nc2c1)c3cscn3",10,1,"Sheepshead Minnow","validation set",21.20769394,3.06328,16.49506346,0.03365]
["LC50","Fenhexamid","CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl",11,0,"Sheepshead Minnow","validation set",36.33481819,5.44188,7.261885673,0.05466]
["LC50","2,4-DIMETHYLPHENOL","Cc1ccc(O)c(C)c1",11.8,0,"Sheepshead Minnow","validation set",9.774469036,1.87354,8.058703704,0.04852]
["LC50","1,1,2,2-Tetrachloroethane","ClC(Cl)C(Cl)Cl",12,0,"Sheepshead Minnow","validation set",36.85179963,2.5938,0,0]
["LC50","Dimethenamid-P","COC[C@H](C)N(C(=O)CCl)c1c(C)csc1C",12,0,"Sheepshead Minnow","validation set",32.74962132,2.73883,6.714171811,0]
["LC50","Siduron","CC1CCCCC1NC(=O)Nc2ccccc2",12.3,0,"Sheepshead Minnow","validation set",18.49442964,3.58488,10.30647935,0.05181]
["LC50","Glufosinate-ammonium","CP(=O)(O)CCC(N)C(=O)[O-]",13.1,0,"Sheepshead Minnow","validation set",20.10827024,-1.35552,-1.370570988,0.14935]
["LC50","Napropamide","CCN(CC)C(=O)C(C)Oc1cccc2ccccc12",14,0,"Sheepshead Minnow","validation set",21.90891837,4.21018,16.87636674,0]
["LC50","1,2-Benzisothiazolin-3-one","O=C1NSc2ccccc12",16,0,"Sheepshead Minnow","validation set",17.26220238,0.83858,10.24756173,0.04939]
["LC50","Pinoxaden","CCc1cc(C)cc(CC)c1C2=C(OC(=O)C(C)(C)C)N3CCOCCN3C2=O",16,0,"Sheepshead Minnow","validation set",32.81783674,3.2379,8.898840992,0]
["LC50","S-Metolachlor","CCc1cccc(C)c1N([C@@H](C)COC)C(=O)CCl",17,0,"Sheepshead Minnow","validation set",28.62186828,3.69941,9.934618108,0]
["LC50","Thiacloprid","Clc1ccc(CN2CCSC2=NC#N)cn1",19.7,0,"Sheepshead Minnow","validation set",31.28062415,1.74528,11.66629405,0]
["LC50","Bromo-3-chloro-5,5-dimethylhydantoin","CC1(C)N(Br)C(=O)N(Cl)C1=O",20,0,"Sheepshead Minnow","validation set",64.23993937,1.09089,-0.076496056,0]
["LC50","1,2,4-TRICHLOROBENZENE","Clc1ccc(Cl)c(Cl)c1",21,0,"Sheepshead Minnow","validation set",32.13884972,3.6468,11.85843621,0]
["LC50","Cyproconazole","CC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3",21,0,"Sheepshead Minnow","validation set",29.56735985,2.5243,13.96259074,0.02536]
["LC50","Dimethyl phthalate","COC(=O)c1ccccc1C(=O)OC",29,0,"Sheepshead Minnow","validation set",17.09787614,1.22819,5.647037037,0]
["LC50","Potassium N-methyldithiocarbamate","CNC(=S)[S-]",30,0,"Sheepshead Minnow","validation set",17.61548638,0.0376,1.606481481,0.09778]
["LC50","Glutaraldehyde","O=CCCCC=O",31.4,0,"Sheepshead Minnow","validation set",8.548938071,0.78839,1.645833333,0]
["LC50","Pyridalyl","FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1",32,0,"Sheepshead Minnow","validation set",67.04131946,7.44397,14.49529602,0]
["LC50","Thidiazuron","O=C(Nc1ccccc1)Nc2cnns2",36,0,"Sheepshead Minnow","validation set",23.34214328,2.98027,12.39605183,0.06771]
["LC50","Clomazone","CC1(C)CON(Cc2ccccc2Cl)C1=O",40.6,0,"Sheepshead Minnow","validation set",25.62186828,2.53439,10.86087117,0]
["LC50","Fosthiazate","CCOP(=O)(SC(C)CC)N1CCSC1=O",46.5,0,"Sheepshead Minnow","validation set",36.58930729,2.28459,0.307264494,0]
["LC50","p-Cymene","CC(C)c1ccc(C)cc1",48,0,"Sheepshead Minnow","validation set",10,2.83802,11.47222222,0]
["LC50","Cyclanilide","OC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl",49,0,"Sheepshead Minnow","validation set",35.10928722,3.63068,7.856528143,0.06732]
["LC50","Trichloroethylene (TCE)","ClC=C(Cl)Cl",52,0,"Sheepshead Minnow","validation set",28.13884972,2.42789,4.1718107,0]
["LC50","Cyanamide","NC#N",58,0,"Sheepshead Minnow","validation set",3.719960603,-0.50761,1.25,0.26667]
["LC50","Nitrobenzene","[O-][N+](=O)c1ccccc1",59,0,"Sheepshead Minnow","validation set",10.90891837,2.01569,8.07037037,0]
["LC50","1,1,1-Trichloroethane","CC(Cl)(Cl)Cl",71,0,"Sheepshead Minnow","validation set",28.13884972,2.3765,0,0]
["LC50","1,3-Dichloropropane","ClCCCCl",87,0,"Sheepshead Minnow","validation set",20.42589982,1.8541,0,0]
["LC50","Foramsulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1",93.6,0,"Sheepshead Minnow","validation set",44.70891809,2.06556,3.25805632,0.05816]
["LC50","Clothianidin","CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1",93.6,0,"Sheepshead Minnow","validation set",32.18954252,0.24689,4.850571932,0.08224]
["LC50","Imazamox","COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O",94.2,0,"Sheepshead Minnow","validation set",26.17781705,0.84619,2.597578027,0.04949]
["LC50","Quinclorac","OC(=O)c1c(Cl)ccc2cc(Cl)cnc12",94.4,0,"Sheepshead Minnow","validation set",32.33481819,3.20819,10.8978295,0.03877]
["LC50","2-Chloro-4-fluoro-N-[isopropyl(methyl)sulfamoyl]-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-3,6-dihydro-1(2H)-pyrimidinyl]benzamide","CC(C)N(C)S(=O)(=O)NC(=O)c1cc(N2C(=O)C=C(N(C)C2=O)C(F)(F)F)c(F)cc1Cl",98,0,"Sheepshead Minnow","validation set",57.16114589,3.27767,-5.837308218,0.02239]
["LC50","Imazapic","CC(C)C1(C)NC(=NC1=O)c2ncc(C)cc2C(=O)O",98.7,0,"Sheepshead Minnow","validation set",23.40334801,1.06731,2.877748383,0.05227]
["LC50","Pirimicarb","CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C",100,0,"Sheepshead Minnow","validation set",19.98885928,1.67762,1.94585034,0]
["LC50","Primisulfuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2",100,0,"Sheepshead Minnow","validation set",49.99713405,2.90207,-0.555051984,0.0471]
["LC50","Acetamiprid","CN(Cc1ccc(Cl)nc1)C(=NC#N)C",100,0,"Sheepshead Minnow","validation set",24.15287111,1.69068,10.78928215,0]
["LC50","Iodosulfuron-methyl-sodium","COC(=O)c1ccc(I)cc1S(=O)(=O)[N-]C(=O)Nc2nc(C)nc(OC)n2",100,0,"Sheepshead Minnow","validation set",150.2131313,3.17098,2.936986948,0.02305]
["LC50","2-{2-Chloro-4-(methylsulfonyl)-3-[(2,2,2-trifluoroethoxy)methyl]benzoyl}-1,3-cyclohexanedione","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F",100,0,"Sheepshead Minnow","validation set",50.99364958,3.14089,0.987136673,0]
["LC50","(5-Hydroxy-1,3-dimethyl-1H-pyrazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)phenyl]methanonato","Cc1nn(C)c(O)c1C(=O)c2ccc(cc2S(=O)(=O)C)C(F)(F)F",100,0,"Sheepshead Minnow","validation set",38.4517222,3.3802,-1.692861788,0.02846]
["LC50","Maleic hydrazide, potassium salt","[O-]C1=CCC(=O)N=N1",104,0,"Sheepshead Minnow","validation set",10.26889867,-0.26932,0.420555556,0]
["LC50","Mesosulfuron-methyl","COC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",105,0,"Sheepshead Minnow","validation set",54.0256289,1.50697,2.27239219,0.05715]
["LC50","Methyl 4-{[(3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)carbonyl]sulfamoyl}-5-methyl-3-thiophenecarboxylate","COC(=O)c1csc(C)c1S(=O)(=O)NC(=O)N2N=C(OC)N(C)C2=O",106,0,"Sheepshead Minnow","validation set",44.11671053,0.0785,-0.844065032,0.02692]
["LC50","Terbacil","CC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C",108,0,"Sheepshead Minnow","validation set",23.98184858,1.33118,1.019764232,0.04104]
["LC50","Propoxycarbazone-sodium","CCCOC1=NN(C(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC)C(=O)N1C",108.3,0,"Sheepshead Minnow","validation set",39.98895749,2.23247,1.335672872,0]
["LC50","Propamocarb hydrochloride","CCCOC(=O)NCCCN(C)C",110,0,"Sheepshead Minnow","validation set",15.26889867,0.67229,-0.304994331,0.04139]
["LC50","Rimsulfuron","CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",110,0,"Sheepshead Minnow","validation set",47.47669083,2.39076,2.897941787,0.04548]
["LC50","Thiamethoxam","CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]",111,0,"Sheepshead Minnow","validation set",35.96401156,0.61689,5.07399337,0]
["LC50","Triasulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1",112,0,"Sheepshead Minnow","validation set",45.51294963,2.61328,5.79000428,0.04721]
["LC50","Pentachloroethane","ClC(Cl)C(Cl)(Cl)Cl",116,0,"Sheepshead Minnow","validation set",45.56474954,3.1603,0,0]
["LC50","Pymetrozine","CC1=NNC(=O)N(C1)\\N=C\\c2cccnc2",117,0,"Sheepshead Minnow","validation set",18.57437054,0.71227,9.937228993,0.0337]
["LC50","1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol","OCCN1CN(CCO)CN(CCO)C1",118,0,"Sheepshead Minnow","validation set",18.40334801,-2.2446,0,0.10556]
["LC50","Amicarbazone","CC(C)C1=NN(C(=O)NC(C)(C)C)C(=O)N1N",118,0,"Sheepshead Minnow","validation set",20.34883958,1.07328,-0.844343348,0.09118]
["LC50","Thifensulfuron-methyl","COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2",119,0,"Sheepshead Minnow","validation set",43.7022218,1.65229,1.652842579,0.05077]
["LC50","Topramezone","Cc1c(ccc(c1C2=NOCC2)S(=O)(=O)C)C(=O)c3cnn(C)c3O",119,0,"Sheepshead Minnow","validation set",36.08003912,1.8548,5.649467776,0.02354]
["LC50","Disodium cyanodithioimidocarbonate","[S-]C(=NC#N)[S-]",120,0,"Sheepshead Minnow","validation set",18.97546668,-0.11882,2.898148148,0]
["LC50","Bispyribac-sodium","COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)[O-])n1",120,0,"Sheepshead Minnow","validation set",38.63567349,3.02945,4.99987156,0]
["LC50","Flonicamid","FC(F)(F)c1ccncc1C(=O)NCC#N",120,0,"Sheepshead Minnow","validation set",22.36054236,1.07889,1.431788627,0.04305]
["LC50","N-(3-Chloroallyl)hexaminium chloride","Cl\\C=C\\C[N+]12CN3CN(CN(C3)C1)C2",122,0,"Sheepshead Minnow","validation set",23.15287111,0.17369,4.729672602,0]
["LC50","Orthosulfamuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1",123,0,"Sheepshead Minnow","validation set",41.93444906,1.79116,6.237668203,0.06099]
["LC50","Clethodim","CCSC(C)CC1CC(=C(C(=NOC\\C=C\\Cl)CC)C(=O)C1)O",124,0,"Sheepshead Minnow","validation set",39.52409035,4.93067,5.209611411,0.02328]
["LC50","Halosulfuron-methyl","COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2",125,0,"Sheepshead Minnow","validation set",49.421868,1.50856,-0.753825195,0.04743]
["LC50","6-Amino-5-chloro-2-cyclopropyl-4-pyrimidinecarboxylic acid","Nc1nc(nc(C(=O)O)c1Cl)C2CC2",129,0,"Sheepshead Minnow","validation set",24.34182888,2.06657,0.658089849,0.11369]
["LC50","Tribenuron-methyl","COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2",132,0,"Sheepshead Minnow","validation set",39.57446876,1.54209,3.488235502,0.02337]
["LC50","Isophorone","CC1=CC(=O)CC(C)(C)C1",140,0,"Sheepshead Minnow","validation set",10.77446904,2.48188,3.278356481,0]
["LC50","Flazasulfuron","COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1",140,0,"Sheepshead Minnow","validation set",43.30613214,2.24877,-0.714215872,0.05171]
["LC50","Mepiquat chloride","C[N+]1(C)CCCCC1",151,0,"Sheepshead Minnow","validation set",8.359980301,1.2467,0,0]
["LC50","Prosulfuron","COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1",155,0,"Sheepshead Minnow","validation set",43.5316631,3.49058,3.748305832,0.04732]
["LC50","Fomesafen-sodium","CS(=O)(=O)[N-]C(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]",163,0,"Sheepshead Minnow","validation set",51.71361018,5.60068,2.796917339,0]
["LC50","Imidacloprid","[O-][N+](=O)N=C1NCCN1Cc2ccc(Cl)nc2",163,0,"Sheepshead Minnow","validation set",28.06178949,0.76929,8.288522858,0.03601]
["LC50","4,4-Dimethyloxazolidine","CC1(C)COCN1",218,0,"Sheepshead Minnow","validation set",8.134449337,0.3423,0,0.07083]
["LC50","1,1-Dichloroethene","ClC(=C)Cl",250,0,"Sheepshead Minnow","validation set",19.42589982,1.86139,5.19478738,0]
["LC50","Polyethylene glycol isooctdecyl ether","CC(C)CCCCCCCCCCCCCCCOCCO",300,0,"Sheepshead Minnow","validation set",23.54893807,6.1127,0,0.02042]
["LC50","Methylene Chloride","ClCCl",330,0,"Sheepshead Minnow","validation set",18.42589982,1.4215,0,0]
["LC50","n-Decane","CCCCCCCCCC",500,0,"Sheepshead Minnow","validation set",10,4.147,0,0]
["LC50","Docosane","CCCCCCCCCCCCCCCCCCCCCC",500,0,"Sheepshead Minnow","validation set",22,8.8282,0,0]
["LC50","2-(Hydroxymethyl)-2-nitro-1,3-propanediol","OCC(CO)(CO)[N+](=O)[O-]",501,0,"Sheepshead Minnow","validation set",14.23232548,-2.1622,0,0.19]
["LC50","Mesotrione","CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]",520,0,"Sheepshead Minnow","validation set",34.90901659,2.02749,-0.357076378,0]
["LC50","Octachloronaphthalene","Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl",560,0,"Sheepshead Minnow","validation set",79.70359926,8.067,18.67051034,0]
["LC50","Metronidazole","Cc1ncc([N+](=O)[O-])n1CCO",1060,0,"Sheepshead Minnow","validation set",15.40334801,1.0976,1.641342593,0.05321]
["LC50","1,3-Dioxolane","C1COCO1",10000,0,"Sheepshead Minnow","validation set",6.548938071,-0.0093,0,0]
["LC50","2-Ethyl-2-(hydroxymethyl)-1,3-propanediol","CCC(CO)(CO)CO",14400,0,"Sheepshead Minnow","validation set",11.32340711,-0.6403,0,0.16389]
["LC50","1,3,5-Trioxane","C1OCOCO1",16350,0,"Sheepshead Minnow","validation set",8.323407107,-0.0777,0,0]
["LC50","Methenamine","C1N2CN3CN(CN1C3)C2",49000,0,"Sheepshead Minnow","validation set",11.43992121,-1.0198,0,0]