diff options
Diffstat (limited to 'paper/data/combined-test-predictions.csv')
| -rw-r--r-- | paper/data/combined-test-predictions.csv | 302 |
1 files changed, 151 insertions, 151 deletions
diff --git a/paper/data/combined-test-predictions.csv b/paper/data/combined-test-predictions.csv index d378693..976ca41 100644 --- a/paper/data/combined-test-predictions.csv +++ b/paper/data/combined-test-predictions.csv @@ -1,151 +1,151 @@ -SMILES,LOAEL,Confidence,Dataset -O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl,0.0003638692469573398,1,combined-prediction -CCSCSP(=S)(OCC)OCC,0.0016526156453431225,1,combined-prediction -CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.0019642241382633796,1,combined-prediction -CCOP(=S)(SCSC(C)(C)C)OCC,0.0034018170593390737,1,combined-prediction -CCOP(=S)(SCn1c(=O)oc2c1ccc(c2)Cl)OCC,0.007284468451831286,1,combined-prediction -CCCSP(=O)(SCCC)OCC,0.007302272401231296,1,combined-prediction -CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C,0.008370828170108851,1,combined-prediction -CSc1ccc(cc1C)OP(=S)(OC)OC,0.00964124005965057,1,combined-prediction -COc1sc(=O)n(n1)CSP(=S)(OC)OC,0.011073447351926287,1,combined-prediction -CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC,0.01194888189741255,1,combined-prediction -CNC(=O)CSP(=S)(OC)OC,0.011977939066676562,1,combined-prediction -COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC,0.01253495184268662,1,combined-prediction -CCCCOC(=O)C(Oc1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C,0.012661569287564291,1,combined-prediction -CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC,0.013006855002501155,1,combined-prediction -CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC,0.01357913208550989,1,combined-prediction -CSc1nnc(c(=O)n1N)C(C)(C)C,0.013701160159437665,0.11538461538461539,combined-prediction -CCOP(=O)(SC(CC)C)SC(CC)C,0.014239911275829733,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.014761743547403035,1,combined-prediction -OC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1Cl)C(F)(F)F)C,0.015808512748976208,1,combined-prediction -N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C,0.016001687478085606,1,combined-prediction -COP(=O)(NC(=O)C)SC,0.01603420284847195,1,combined-prediction -N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl,0.016181663783863653,1,combined-prediction -CCOC(=O)C(Oc1ccc(cc1)Oc1cnc2c(n1)ccc(c2)Cl)C,0.01709608560436501,1,combined-prediction -C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1,0.01934170105611924,1,combined-prediction -OC(=O)C(Oc1ccc(cc1Cl)Cl)C,0.01969166251145765,1,combined-prediction -CCN(c1nc(cc(n1)C)OP(=S)(OC)OC)CC,0.02036765211069526,1,combined-prediction -CCOP(=S)(Oc1ncn(n1)c1ccccc1)OCC,0.021095802363679313,1,combined-prediction -CNC(=O)Oc1cc(C)c(c(c1)C)SC,0.02137860199550009,1,combined-prediction -COP(=S)(SCn1nnc2c(c1=O)cccc2)OC,0.023715894144774617,1,combined-prediction -CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,0.02452548937593434,1,combined-prediction -Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C,0.024541035827570765,1,combined-prediction -COP(=O)(OC=C(Cl)Cl)OC,0.024813902049782052,1,combined-prediction -COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC,0.02511976746876867,1,combined-prediction 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-O=C1N(OCC1(C)C)Cc1ccccc1Cl,0.07178252950433608,1,combined-prediction -C#CCOS(=O)OC1CCCCC1Oc1ccc(cc1)C(C)(C)C,0.07255184301853296,1,combined-prediction -OC(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl,0.07311717098654685,1,combined-prediction -Clc1c(Cl)c([N+](=O)[O-])c(c(c1Cl)Cl)Cl,0.07316751274390274,1,combined-prediction -CCC(Nc1c(cc(cc1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,0.07663751118571578,1,combined-prediction -CCOCN(c1c(C)cccc1CC)C(=O)CCl,0.07899149299378629,1,combined-prediction -Clc1cc(ccc1Oc1ccc(c(c1)C(=O)NS(=O)(=O)C)[N+](=O)[O-])C(F)(F)F,0.07907394396694326,1,combined-prediction -ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl,0.07976114599708196,1,combined-prediction -CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N,0.08067037428729226,1,combined-prediction -COC(=O)Nc1nc2c([nH]1)cccc2,0.0814533769149189,1,combined-prediction -COCC(N(c1c(C)cccc1CC)C(=O)CCl)C,0.08251097640354867,1,combined-prediction -Clc1ccccc1c1nnc(nn1)c1ccccc1Cl,0.08591820939424631,1,combined-prediction -O=C1N(c2cc(Cl)cc(c2)Cl)C(=O)C2(C1(C)C2)C,0.08912049056135805,1,combined-prediction -N#Cc1c(Cl)cccc1Cl,0.0921129946367937,1,combined-prediction -CC(OC(=O)C(c1ccc(cc1)Br)(c1ccc(cc1)Br)O)C,0.09289647796203974,1,combined-prediction -ClCC1CN(C(=O)C1Cl)c1cccc(c1)C(F)(F)F,0.0941350572749445,1,combined-prediction -CC(OC(=O)Nc1cccc(c1)Cl)C,0.10044437465404737,1,combined-prediction -O=C(N(C)C)Nc1ccc(c(c1)Cl)Cl,0.10144600229996162,1,combined-prediction -CC(Oc1cccc(c1)NC(=O)c1ccccc1C(F)(F)F)C,0.10535546107335386,1,combined-prediction -C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl,0.10756688196876785,1,combined-prediction -Nc1nc(NC2CC2)nc(n1)N,0.10982169517930987,1,combined-prediction -O=C1OC(C(=O)N1Nc1ccccc1)(C)c1ccc(cc1)Oc1ccccc1,0.11918717728199056,1,combined-prediction -CNC(=O)Oc1cccc2c1cccc2,0.1209025875895827,1,combined-prediction -COc1nc(nc(n1)C)NC(=O)NS(=O)(=O)c1ccccc1C(=O)OC,0.12263485736061217,1,combined-prediction -O=Cc1ccco1,0.12486833177320306,0.1111111111111111,combined-prediction 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