diff options
Diffstat (limited to 'data/combined-test-predictions.csv')
| -rw-r--r-- | data/combined-test-predictions.csv | 294 |
1 files changed, 147 insertions, 147 deletions
diff --git a/data/combined-test-predictions.csv b/data/combined-test-predictions.csv index 27666a9..326c916 100644 --- a/data/combined-test-predictions.csv +++ b/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ SMILES,LOAEL_measured_median,LOAEL_predicted,Confidence,Dataset -N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F,0.00013611,0.015762350891222954,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.00027647,0.01865311387590129,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.00027736000000000004,0.002373352833945197,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.00061449,0.0008644707029265747,1,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.000872805,0.009749816118717997,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.0010905,0.006103340712979779,1,combined-prediction -COP(=O)(SC)N,0.0020549,0.3464870355869287,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00210185,0.004129614821416341,1,combined-prediction 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-Cc1ccc(cc1)N(S(=O)(=O)N(C)C)SC(Cl)(Cl)F,0.25917,0.07294890140652575,1,combined-prediction -CC1N(C(=O)NC2CCCCC2)C(=O)SC1c1ccc(cc1)Cl,0.259436,0.04855426594631642,1,combined-prediction -CCN(C(=O)C(Oc1cccc2c1cccc2)C)CC,0.271895,0.5227903933094343,1,combined-prediction -OC(=O)COc1ccc(cc1Cl)Cl,0.2805,0.055841669146379364,1,combined-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.292105,0.008935037888326674,1,combined-prediction -CNC(=O)Oc1cccc2c1cccc2,0.29818,0.23252605492695544,1,combined-prediction -Clc1ccc(cc1)CN(C(=O)Nc1ccccc1)C1CCCC1,0.31170800000000004,0.048029806256215356,1,combined-prediction -ClCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(n1)OC,0.31207450000000003,0.24065340846204714,1,combined-prediction -CCC(n1c(=O)[nH]c(c(c1=O)Br)C)C,0.31690999999999997,0.2801679338759769,1,combined-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.32935499999999995,0.06702056652697114,1,combined-prediction -CC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)C,0.42802,0.08258273281582391,1,combined-prediction -CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1,0.433615,0.1860379886718844,1,combined-prediction -N#Cc1c[nH]cc1c1cccc2c1OC(O2)(F)F,0.449265,0.20468127253464638,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.47404,0.06338023972619286,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.48379,0.15725416050802749,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.514491,0.03989226709663889,1,combined-prediction -CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.36705048772787496,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.09650725580958612,1,combined-prediction +O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(c(c1)Cl)OC(C(OC(F)(F)F)F)(F)F,0.06758600000000001,0.05063196441044935,1,combined-prediction +CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C,0.068395,0.11539248656999716,1,combined-prediction +C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.06905,0.11208703427638497,1,combined-prediction +OC(=O)COc1nc(Cl)c(cc1Cl)Cl,0.07213454999999999,0.058440427687189135,1,combined-prediction +O=C(N(C)C)Nc1cccc(c1)C(F)(F)F,0.073957,0.03806261592334438,1,combined-prediction +OC(C(C)(C)C)C(n1cncn1)Oc1ccc(cc1)c1ccccc1,0.074093,0.20973249001111333,1,combined-prediction +CCNc1nc(NC(C)C)nc(n1)Cl,0.077892,0.09542622196726332,1,combined-prediction +O=C(C1=C(C)OCCS1)Nc1ccccc1,0.0811745,0.1516243942725363,1,combined-prediction +CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.0827735,0.018221311036309484,1,combined-prediction +OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.084527,0.09646473813841924,1,combined-prediction +O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.085107,0.06024507371941071,1,combined-prediction +CC(NC(=O)N1CC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl)C,0.08783250000000001,0.07219303112178485,1,combined-prediction +CCC(=O)Nc1ccc(c(c1)Cl)Cl,0.09171,0.28670416643325786,1,combined-prediction +N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl,0.092038,0.09042035954229727,1,combined-prediction +ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl,0.095836,0.1332061462012948,1,combined-prediction +OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.0967835,0.032049112648988555,1,combined-prediction +COP(=O)(NC(=O)C)SC,0.1023645,0.020044612459808032,1,combined-prediction +O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.1108605,0.11530582189962267,1,combined-prediction +COC(=O)c1c(nc(c(c1CC(C)C)C1=NCCS1)C(F)(F)F)C(F)F,0.11151,0.06082857653650607,1,combined-prediction +Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O,0.115167,0.059464868761800495,1,combined-prediction +COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0.12412500000000001,0.2343134557391411,1,combined-prediction +CCOc1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F,0.12856,0.1019674562628807,1,combined-prediction +CCc1ccc(cc1)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,0.13674999999999998,0.9924390725585213,1,combined-prediction +c1scc(n1)c1nc2c([nH]1)cccc2,0.14907,0.11397814782194533,1,combined-prediction +CC(N1C(=O)c2ccccc2NS1(=O)=O)C,0.14983,0.724485848042646,1,combined-prediction 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+CCCCOCCOCCOCc1cc2OCOc2cc1CCC,0.51708,0.3372417142709603,1,combined-prediction +COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.52855,0.19631971323678116,1,combined-prediction O=Cc1ccco1,0.62445,0.12487,0.1111111111111111,combined-prediction -[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.07849715703838446,1,combined-prediction -COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,2.31508328642089,1,combined-prediction -COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.5017832793530008,1,combined-prediction -OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,0.7302546414419149,1,combined-prediction -CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.7859650122662322,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.07299963113513676,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.14629372991334266,1,combined-prediction -O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.2951163652473346,1,combined-prediction -ClCCP(=O)(O)O,0.9723550000000001,3.199405933301164,1,combined-prediction -COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.2381461389382947,1,combined-prediction -CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.9957236632511532,1,combined-prediction -OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.18412868248798864,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.10764097347364567,1,combined-prediction -Oc1ccccc1c1ccccc1,3.1197,0.5851984931510728,1,combined-prediction +[O-][N+](=O)c1cc(Cl)c(c(c1)Cl)N,0.72459,0.10147624629271434,1,combined-prediction +COC(=O)c1c(Cl)c(Cl)c(c(c1Cl)Cl)C(=O)OC,0.768162,0.2955184678677059,1,combined-prediction +COC(=O)NS(=O)(=O)c1ccc(cc1)N,0.78179,0.3130022353956828,1,combined-prediction +OC(=O)c1nc(Cl)c(c(c1Cl)N)Cl,0.8283,1.5484096804871008,1,combined-prediction +CC(C1(C)N=C(NC1=O)c1nc2ccccc2cc1C(=O)O)C,0.8351195,0.5362888665627948,1,combined-prediction +COC(=O)Nc1nc2c([nH]1)cccc2,0.8499450000000001,0.03767007785899512,1,combined-prediction +CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.907795,0.16829179729827692,1,combined-prediction +O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O,0.96626,0.3904998254580453,1,combined-prediction +ClCCP(=O)(O)O,0.9723550000000001,2.4009973601180943,1,combined-prediction +COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C,1.1154,0.7796764143585404,1,combined-prediction +CCC(c1noc(c1)NC(=O)c1c(OC)cccc1OC)(CC)C,1.5855,0.4879331636731657,1,combined-prediction +OC(=O)COc1nc(F)c(c(c1Cl)N)Cl,1.9605,0.07884649342822374,1,combined-prediction +CC(OC(=O)Nc1cccc(c1)Cl)C,2.3402,0.23602292201205227,1,combined-prediction +Oc1ccccc1c1ccccc1,3.1197,0.8192745419841765,1,combined-prediction OC(=O)CNCP(=O)(O)O,5.5597,0.7008374592406027,0.16666666666666666,combined-prediction |